
  SciTegic01161211262D

 35 39  0  0  0  0            999 V2000
   -2.9543  -21.6625    0.0000 C   0  0
   -2.9555  -22.4907    0.0000 C   0  0
   -2.2400  -22.9040    0.0000 C   0  0
   -1.5228  -22.4902    0.0000 N   0  0
   -1.5257  -21.6589    0.0000 C   0  0
   -2.2418  -21.2494    0.0000 C   0  0
   -0.8121  -21.2433    0.0000 O   0  0
   -0.0954  -21.6535    0.0000 C   0  0
   -0.0956  -22.4770    0.0000 C   0  0
    0.6203  -22.8871    0.0000 C   0  0
    1.3349  -22.4714    0.0000 C   0  0
    0.6126  -21.2350    0.0000 C   0  0
    1.3272  -21.6417    0.0000 C   0  0
    2.0346  -21.2263    0.0000 C   0  0
    2.0286  -20.4044    0.0000 C   0  0
    1.3094  -19.9996    0.0000 C   0  0
    0.6049  -20.4173    0.0000 C   0  0
   -2.2471  -20.4264    0.0000 C   0  0
   -1.5315  -20.0120    0.0000 C   0  0
   -1.5336  -19.1870    0.0000 C   0  0
   -2.2506  -18.7754    0.0000 N   0  0
   -2.9668  -19.1950    0.0000 C   0  0
   -2.9612  -20.0185    0.0000 N   0  0
    2.1187  -22.7334    0.0000 N   0  0
    2.8312  -22.3172    0.0000 C   0  0
   -3.6847  -18.7867    0.0000 N   0  0
   -4.3971  -19.2043    0.0000 C   0  0
    3.5484  -22.7266    0.0000 N   0  0
    2.8271  -21.4915    0.0000 O   0  0
    4.2615  -22.3101    0.0000 C   0  0
    4.9764  -22.7206    0.0000 C   0  0
    5.6891  -22.3048    0.0000 C   0  0
    5.6854  -21.4781    0.0000 C   0  0
    4.9631  -21.0690    0.0000 C   0  0
    4.2535  -21.4871    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 15 16  2  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00006>
7.2839966563652

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.1944   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -8.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -8.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -7.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7382   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701   -6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -5.2495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -5.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978   -5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4619   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206  -10.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005  -10.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054  -11.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914  -11.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217  -11.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00006>
7.85387196432176

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    0.0076  -32.0161    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0062  -32.8441    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7156  -33.2548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7137  -31.6009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4327  -32.0121    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4338  -32.8398    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1506  -33.2488    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8669  -32.8356    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8619  -32.0047    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1445  -31.5951    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7082  -31.6017    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7097  -33.2534    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4245  -32.8420    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4233  -32.0173    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1398  -30.7697    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8529  -30.3552    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5661  -30.7653    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5518  -29.1146    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8422  -29.5352    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2746  -29.5253    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2749  -30.3499    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9887  -30.7578    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6981  -30.3468    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6937  -29.5191    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9838  -29.1103    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9799  -28.2849    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6888  -27.8711    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625  -27.8780    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6847  -27.0457    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3982  -26.6273    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3942  -25.8020    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1076  -25.3881    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1036  -24.5628    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.38

><pIC50 value against TTDC00006>
5.45593195564972

$$$$

  SciTegic01161211223D

 23 25  0  0  0  0            999 V2000
   -0.4921  -11.9372    0.0000 N   0  0
    0.3329  -11.9372    0.0000 C   0  0
    0.7475  -12.6522    0.0000 N   0  0
    0.3329  -13.3673    0.0000 C   0  0
   -0.4921  -13.3673    0.0000 C   0  0
   -0.9026  -14.0824    0.0000 C   0  0
   -1.7277  -14.0824    0.0000 C   0  0
   -2.1422  -13.3673    0.0000 C   0  0
   -1.7277  -12.6522    0.0000 C   0  0
   -0.9026  -12.6522    0.0000 C   0  0
    0.7475  -14.0824    0.0000 N   0  0
   -2.9673  -13.3673    0.0000 O   0  0
   -3.3778  -12.6522    0.0000 C   0  0
   -2.1422  -14.7974    0.0000 O   0  0
   -2.9673  -14.7974    0.0000 C   0  0
    1.5725  -14.0824    0.0000 C   0  0
    1.9830  -13.3673    0.0000 C   0  0
    2.8080  -13.3673    0.0000 C   0  0
    3.2226  -14.0824    0.0000 C   0  0
    2.8080  -14.7974    0.0000 C   0  0
    1.9830  -14.7974    0.0000 C   0  0
    4.0476  -14.0824    0.0000 F   0  0
    3.2226  -12.6522    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 18 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDC00006>
5.18708664335715

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.5889   -9.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901  -10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247  -10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -8.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391  -10.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544  -10.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694  -10.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -9.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -8.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049  -10.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190  -10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -8.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3868   -6.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -6.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -5.6662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -5.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338  -10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480  -10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628  -10.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711  -10.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887  -11.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747  -11.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558  -11.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116  -11.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDC00006>
7.20760831050175

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.2380   -6.3233    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9573   -5.9100    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.0789    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2361   -4.6700    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.9105    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4724   -5.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1889   -4.6652    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.0788    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9066   -5.9119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1896   -6.3234    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2330   -3.8450    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9459   -3.4299    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4831   -3.4353    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6202   -6.3260    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6184   -7.1510    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6155   -8.7998    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8996   -8.3812    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9045   -7.5584    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3313   -8.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3351   -7.5668    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0470   -7.1612    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7557   -7.5758    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7479   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0355   -8.8020    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4584   -8.8194    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1707   -8.4140    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6619   -3.8397    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0715   -4.5531    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4818   -3.8362    0.0000 C   0  0  0  0  0  0           0  0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.35

><pIC50 value against TTDC00006>
5.08092190762393

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.6764  -26.2094    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6776  -27.0378    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9639  -27.4512    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9659  -25.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2469  -26.2053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458  -27.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4709  -27.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1870  -27.0294    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1820  -26.1979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4647  -25.7902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4600  -24.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1729  -24.5473    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2576  -24.5553    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1683  -23.7214    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3935  -27.4498    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3947  -28.2757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3983  -29.9247    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6799  -29.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6820  -28.6845    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1134  -29.5099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1102  -28.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8188  -28.2767    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5311  -28.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5304  -29.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8212  -29.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2452  -29.9236    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9610  -29.5115    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2460  -28.2715    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9616  -28.6839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7485  -23.1386    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1613  -22.5579    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5805  -23.1452    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 30  1  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00006>
6.35654732351381

$$$$

  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 TTDS00008>
5.72124639904717

><pIC50 value against TTDC00006>
5.25963731050576

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    2.4949   -6.4653    0.0000 C   0  0
    2.4939   -7.2946    0.0000 C   0  0
    3.2107   -7.7120    0.0000 C   0  0
    3.9288   -7.2942    0.0000 C   0  0
    3.9264   -6.4624    0.0000 C   0  0
    3.2092   -6.0547    0.0000 C   0  0
    4.6420   -6.0477    0.0000 C   0  0
    5.3993   -6.3760    0.0000 C   0  0
    5.9484   -5.7582    0.0000 C   0  0
    5.5337   -5.0427    0.0000 N   0  0
    4.7250   -5.2204    0.0000 N   0  0
    6.7717   -5.8413    0.0000 N   0  0
    7.1130   -6.5962    0.0000 C   0  0
    6.6277   -7.2681    0.0000 O   0  0
    7.9372   -6.5944    0.0000 C   0  0
    8.3474   -7.3100    0.0000 C   0  0
    9.1708   -7.3086    0.0000 C   0  0
    9.5838   -6.5929    0.0000 C   0  0
    9.1640   -5.8772    0.0000 C   0  0
    8.3420   -5.8822    0.0000 C   0  0
    1.7818   -6.0522    0.0000 N   0  0
    1.0675   -6.4631    0.0000 S   0  0
    0.3544   -6.0500    0.0000 C   0  0
    1.4766   -7.1736    0.0000 O   0  0
    0.6525   -7.1736    0.0000 O   0  0
    0.3581   -5.2270    0.0000 C   0  0
   -0.3541   -4.8138    0.0000 C   0  0
   -1.0695   -5.2249    0.0000 C   0  0
   -1.0681   -6.0533    0.0000 C   0  0
   -0.3552   -6.4626    0.0000 C   0  0
   10.4088   -6.5900    0.0000 C   0  0
   10.8238   -7.3030    0.0000 N   0  0
   10.4105   -8.0143    0.0000 C   0  0
   10.8220   -8.7252    0.0000 C   0  0
   11.6473   -8.7265    0.0000 O   0  0
   12.0595   -8.0107    0.0000 C   0  0
   11.6463   -7.2936    0.0000 C   0  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 18 31  1  0
  4  5  1  0
 31 32  1  0
 32 33  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDC00006>
6.65757731917779

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.9184  -24.8054    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9172  -25.6334    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6312  -26.0443    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292  -24.3900    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3484  -24.8013    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3495  -25.6293    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0664  -26.0382    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7782  -25.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7731  -24.7940    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0603  -24.3842    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2026  -24.3909    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2012  -26.0429    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4862  -25.6313    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875  -24.8066    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0555  -23.5587    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7642  -23.1443    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4775  -23.5543    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4631  -21.9034    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7534  -22.3240    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1860  -22.3142    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1863  -23.1389    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9003  -23.5469    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6143  -23.1359    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6099  -22.3079    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8955  -21.8991    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914  -21.0737    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6050  -20.6597    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1740  -20.6666    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6009  -19.8343    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5935  -19.0088    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4264  -19.8285    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7755  -19.8401    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 29 31  1  0     0  0
 10 15  1  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDC00006>
5.43179827593301

$$$$

  CDK    9/16/09,9:52

 29 33  0  0  0  0  0  0  0  0999 V2000
   16.2401  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5708  -10.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9058  -11.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9833  -11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1560  -11.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7420  -12.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1541  -13.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9845  -13.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3948  -12.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9195  -12.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4359  -11.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333  -13.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1212  -10.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -12.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6540  -12.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9463  -11.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2332  -12.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2323  -12.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406  -13.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176  -13.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034  -12.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886  -13.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745  -12.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597  -13.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447  -12.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320  -13.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271  -14.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411  -14.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600  -14.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.18708664335714

><pIC50 value against TTDC00006>
6.74714696902011

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.7904  -24.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7917  -25.8075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0777  -26.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0797  -24.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3604  -24.9755    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3594  -25.8034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6425  -26.2169    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9305  -25.7991    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9356  -24.9681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6486  -24.5629    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5062  -24.5695    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5078  -26.2216    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2228  -25.8056    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2214  -24.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6532  -23.7373    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9445  -23.3183    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2313  -23.7329    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2455  -22.0820    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9554  -22.4981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5228  -22.4883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5223  -23.3129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1916  -23.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9056  -23.3099    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9012  -22.4820    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1867  -22.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1828  -21.2523    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963  -20.8338    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5347  -20.8407    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8923  -20.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6058  -19.5944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1748  -19.6013    0.0000 C   0  0  0  0  0  0           0  0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00006>
5.44369749923271

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
   -0.0056   -2.0895    0.0000 C   0  0
   -0.0068   -2.9176    0.0000 C   0  0
    0.7088   -3.3309    0.0000 C   0  0
    1.4259   -2.9172    0.0000 N   0  0
    1.4230   -2.0858    0.0000 C   0  0
    0.7070   -1.6763    0.0000 C   0  0
    2.1367   -1.6702    0.0000 O   0  0
    2.8534   -2.0804    0.0000 C   0  0
    2.8531   -2.9039    0.0000 C   0  0
    3.5689   -3.3140    0.0000 C   0  0
    4.2835   -2.8984    0.0000 C   0  0
    3.5613   -1.6619    0.0000 C   0  0
    4.2758   -2.0686    0.0000 C   0  0
    4.9832   -1.6532    0.0000 C   0  0
    4.9773   -0.8313    0.0000 C   0  0
    4.2580   -0.4265    0.0000 C   0  0
    3.5536   -0.8442    0.0000 C   0  0
    0.7016   -0.8534    0.0000 C   0  0
    1.4172   -0.4389    0.0000 C   0  0
    1.4151    0.3861    0.0000 C   0  0
    0.6982    0.7977    0.0000 N   0  0
   -0.0181    0.3782    0.0000 C   0  0
   -0.0125   -0.4454    0.0000 N   0  0
   -0.7360    0.7864    0.0000 N   0  0
   -1.4484    0.3689    0.0000 C   0  0
   -2.1663    0.7771    0.0000 C   0  0
   -2.1715    1.6054    0.0000 C   0  0
   -2.8852    2.0134    0.0000 C   0  0
   -3.6002    1.5994    0.0000 N   0  0
   -3.5968    0.7726    0.0000 C   0  0
   -2.8784    0.3599    0.0000 C   0  0
   -4.3165    2.0103    0.0000 C   0  0
   -4.3187    2.8361    0.0000 C   0  0
    5.0012   -3.3068    0.0000 N   0  0
    5.7808   -3.0362    0.0000 C   0  0
    6.4603   -3.5054    0.0000 N   0  0
    6.0225   -2.2431    0.0000 N   0  0
    6.8481   -2.2267    0.0000 C   0  0
    7.1140   -3.0047    0.0000 C   0  0
    7.9192   -3.1622    0.0000 C   0  0
    8.4592   -2.5425    0.0000 C   0  0
    8.1885   -1.7627    0.0000 C   0  0
    7.3840   -1.6090    0.0000 C   0  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 22 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 29 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 11 34  1  0
  7  8  1  0
 34 35  1  0
 35 36  1  0
 16 17  1  0
 17 12  2  0
 36 39  1  0
 38 37  1  0
 37 35  2  0
  8  9  2  0
 38 39  2  0
 18 19  2  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 19 20  1  0
 41 42  1  0
  9 10  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00008>
5.75597041096998

><pIC50 value against TTDC00006>
6.47886191629596

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.2764   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.8338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDC00006>
6.92081875395237

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    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
    2.9564  -10.8185    0.0000 C   0  0
    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
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  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
 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 TTDS00008>
7.53760200210104

><pIC50 value against TTDC00006>
7.18708664335714

$$$$

  SciTegic01181116592D

 39 44  0  0  0  0            999 V2000
    1.5132  -21.8546    0.0000 N   0  0
    0.6927  -21.7683    0.0000 N   0  0
    0.3571  -22.5220    0.0000 C   0  0
    1.6846  -22.6615    0.0000 C   0  0
    0.9702  -23.0740    0.0000 C   0  0
    1.1417  -23.8810    0.0000 S   0  0
    1.9621  -23.9672    0.0000 C   0  0
    2.2978  -23.2136    0.0000 C   0  0
    2.3747  -24.6817    0.0000 C   0  0
    1.9621  -25.3962    0.0000 O   0  0
    3.1996  -24.6817    0.0000 N   0  0
    3.6121  -25.3962    0.0000 C   0  0  1  0  0  0
   -0.4498  -22.6934    0.0000 N   0  0
   -0.6634  -23.4903    0.0000 C   0  0
   -1.4603  -23.7039    0.0000 C   0  0
   -0.0800  -24.0737    0.0000 O   0  0
   -2.0436  -23.1205    0.0000 C   0  0
   -2.8404  -23.3340    0.0000 C   0  0
   -3.0540  -24.1309    0.0000 C   0  0
   -2.4706  -24.7142    0.0000 C   0  0
   -1.6738  -24.5008    0.0000 C   0  0
   -3.8509  -24.3444    0.0000 N   0  0
   -4.4342  -23.7611    0.0000 C   0  0
   -5.2311  -23.9745    0.0000 C   0  0
   -5.4447  -24.7714    0.0000 O   0  0
   -4.8613  -25.3548    0.0000 C   0  0
   -4.0644  -25.1413    0.0000 C   0  0
    3.1996  -26.1106    0.0000 C   0  0
    4.4370  -25.3962    0.0000 C   0  0
    3.6121  -26.8251    0.0000 C   0  0
    3.1996  -27.5396    0.0000 C   0  0
    2.3746  -27.5396    0.0000 C   0  0
    1.9621  -26.8251    0.0000 C   0  0
    2.3746  -26.1106    0.0000 C   0  0
    4.8506  -24.6799    0.0000 N   0  0
    5.6719  -24.5921    0.0000 C   0  0
    5.8439  -23.7831    0.0000 C   0  0
    5.1276  -23.3695    0.0000 C   0  0
    4.5130  -23.9230    0.0000 C   0  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 22  1  0
 12 28  1  0
 12 29  1  6
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
M  END

><pIC50 value against TTDS00008>
6.79048498545737

><pIC50 value against TTDC00006>
7.74472749489669

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   10.5243  -23.9159    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5231  -24.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2325  -25.1548    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2305  -23.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9497  -23.9118    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9507  -24.7397    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6676  -25.1487    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3840  -24.7355    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3790  -23.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6615  -23.4947    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8085  -23.5014    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8070  -25.1534    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0921  -24.7418    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0934  -23.9171    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6569  -22.6692    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3700  -22.2548    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0833  -22.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0690  -21.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3593  -21.4345    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7918  -21.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7922  -22.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5061  -22.6574    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2155  -22.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2111  -21.4184    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5013  -21.0096    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4973  -20.1842    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2062  -19.7703    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7798  -19.7772    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2023  -18.9449    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9157  -18.5264    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6268  -18.1102    0.0000 F   0  0  0  0  0  0           0  0  0
   17.3356  -19.2391    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5013  -17.8132    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 30 32  1  0     0  0
  1  2  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.42021640338319

><pIC50 value against TTDC00006>
6.03151705144607

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   13.8559   -1.3457    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5263   -1.8269    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1910   -1.3381    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9316   -0.5547    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1065   -0.5595    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4128    0.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5967    2.2719    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1898    1.5510    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6090    0.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4388    0.8494    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8600    0.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6852    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2371    0.1194    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1525    0.8979    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8172    1.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4840    0.9069    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2308    1.2445    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3120    2.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6404    2.5403    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8963    2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0633    2.4030    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7345    1.9229    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4178    2.2839    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8439    1.5775    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6642    1.5932    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0645    2.3138    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6384    3.0203    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8118    3.0061    0.0000 C   0  0  0  0  0  0           0  0  0
  4  6  1  0     0  0
 13 16  1  0     0  0
 15 14  1  0     0  0
 14  6  2  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 10 24  1  0     0  0
 18 21  1  0     0  0
 23  7  1  0     0  0
 21 22  1  0     0  0
 23 24  2  0     0  0
  5  1  2  0     0  0
 10 11  1  0     0  0
  1  2  1  0     0  0
 11 12  2  0     0  0
 12  5  1  0     0  0
  6 13  1  0     0  0
 23 28  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDC00006>
6.27572413039921

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.3027  -10.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016  -11.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -11.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611  -11.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -10.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868  -11.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726  -11.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360   -9.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5721   -8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5682   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465   -7.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -7.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784   -7.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0343   -7.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.7162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1650   -6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151   -6.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5703   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -11.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437  -11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289  -11.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079  -11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -12.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169  -12.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358  -12.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866  -12.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   -5.0971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882  -10.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.47495519296316

><pIC50 value against TTDC00006>
7.58502665202918

$$$$

  SciTegic07111214002D

 30 33  0  0  0  0            999 V2000
   19.9902    1.5584    0.0000 C   0  0
   19.9891    0.7310    0.0000 N   0  0
   20.7039    0.3181    0.0000 C   0  0
   20.7021    1.9711    0.0000 C   0  0
   21.4175    1.5620    0.0000 N   0  0
   21.4177    0.7310    0.0000 C   0  0
   22.2082    0.4744    0.0000 N   0  0
   22.6965    1.1469    0.0000 C   0  0
   22.2077    1.8188    0.0000 C   0  0
   19.2757    1.9707    0.0000 C   0  0
   20.7041   -0.5069    0.0000 N   0  0
   20.0350   -0.9887    0.0000 C   0  0
   22.6891    2.4875    0.0000 C   0  0
   23.5095    2.4870    0.0000 C   0  0
   23.7610    3.2727    0.0000 N   0  0
   23.0914    3.7548    0.0000 N   0  0
   22.4262    3.2669    0.0000 C   0  0
   19.2476   -0.7307    0.0000 C   0  0
   18.7600   -1.3962    0.0000 C   0  0
   19.2422   -2.0656    0.0000 N   0  0
   20.0279   -1.8138    0.0000 S   0  0
   17.9349   -1.3931    0.0000 C   0  0
   17.4485   -2.0595    0.0000 N   0  0
   16.6268   -2.0595    0.0000 C   0  0
   16.3703   -2.8435    0.0000 C   0  0
   17.0367   -3.3299    0.0000 C   0  0
   17.7051   -2.8463    0.0000 C   0  0
   16.6167   -4.0417    0.0000 F   0  0
   17.4417   -4.0417    0.0000 F   0  0
   25.1312    1.5625    0.0000 Cl  0  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  9 13  1  0
 26 28  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.25963731050576

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  SciTegic01161211262D

 35 40  0  0  0  0            999 V2000
    2.6052   -6.2426    0.0000 C   0  0
    2.6041   -7.0721    0.0000 C   0  0
    3.3207   -7.4860    0.0000 C   0  0
    4.0389   -7.0716    0.0000 N   0  0
    4.0361   -6.2390    0.0000 C   0  0
    3.3189   -5.8288    0.0000 C   0  0
    4.7508   -5.8228    0.0000 O   0  0
    5.4686   -6.2336    0.0000 C   0  0
    5.4684   -7.0583    0.0000 C   0  0
    6.1853   -7.4691    0.0000 C   0  0
    6.9010   -7.0528    0.0000 C   0  0
    6.1776   -5.8145    0.0000 C   0  0
    6.8933   -6.2218    0.0000 C   0  0
    7.6018   -5.8057    0.0000 C   0  0
    7.5958   -4.9825    0.0000 C   0  0
    6.8754   -4.5771    0.0000 C   0  0
    6.1699   -4.9955    0.0000 C   0  0
    3.3135   -5.0046    0.0000 C   0  0
    4.0302   -4.5896    0.0000 C   0  0
    4.0281   -3.7632    0.0000 C   0  0
    3.3100   -3.3511    0.0000 N   0  0
    2.5926   -3.7711    0.0000 C   0  0
    2.5982   -4.5961    0.0000 N   0  0
    7.6199   -7.4618    0.0000 N   0  0
    8.4005   -7.1909    0.0000 C   0  0
    9.0812   -7.6607    0.0000 S   0  0
    8.6426   -6.3964    0.0000 N   0  0
    9.4695   -6.3800    0.0000 C   0  0
    9.7359   -7.1594    0.0000 C   0  0
   10.5422   -7.3170    0.0000 C   0  0
   11.0831   -6.6963    0.0000 C   0  0
   10.8120   -5.9153    0.0000 C   0  0
   10.0063   -5.7614    0.0000 C   0  0
    1.8737   -3.3623    0.0000 N   0  0
    1.1601   -3.7805    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.05551732784983

><pIC50 value against TTDC00006>
6.42021640338319

$$$$

  SciTegic01161211232D

 35 40  0  0  0  0            999 V2000
    2.2912   -4.0270    0.0000 C   0  0
    2.2901   -4.8564    0.0000 C   0  0
    3.0067   -5.2704    0.0000 C   0  0
    3.7249   -4.8560    0.0000 N   0  0
    3.7221   -4.0233    0.0000 C   0  0
    3.0049   -3.6132    0.0000 C   0  0
    4.4368   -3.6071    0.0000 O   0  0
    5.1546   -4.0179    0.0000 C   0  0
    5.1544   -4.8427    0.0000 C   0  0
    5.8713   -5.2534    0.0000 C   0  0
    6.5870   -4.8372    0.0000 C   0  0
    5.8637   -3.5988    0.0000 C   0  0
    6.5794   -4.0061    0.0000 C   0  0
    7.2879   -3.5900    0.0000 C   0  0
    7.2819   -2.7669    0.0000 C   0  0
    6.5615   -2.3614    0.0000 C   0  0
    5.8560   -2.7798    0.0000 C   0  0
    2.9996   -2.7890    0.0000 C   0  0
    3.7163   -2.3739    0.0000 C   0  0
    3.7142   -1.5476    0.0000 C   0  0
    2.9961   -1.1354    0.0000 N   0  0
    2.2787   -1.5555    0.0000 C   0  0
    2.2843   -2.3804    0.0000 N   0  0
    7.3059   -5.2462    0.0000 N   0  0
    8.0866   -4.9752    0.0000 C   0  0
    8.7672   -5.4451    0.0000 O   0  0
    8.3287   -4.1808    0.0000 N   0  0
    9.1556   -4.1644    0.0000 C   0  0
    9.4220   -4.9436    0.0000 C   0  0
   10.2283   -5.1013    0.0000 C   0  0
   10.4981   -3.6997    0.0000 C   0  0
    9.6923   -3.5457    0.0000 C   0  0
    1.5598   -1.1467    0.0000 N   0  0
    0.8462   -1.5648    0.0000 C   0  0
   10.7691   -4.4807    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 35  2  0
 14 15  1  0
 35 31  1  0
  3  4  2  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 22 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00006>
6.85078088734462

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    9.1157   -1.2053    0.0000 C   0  0
    9.1145   -2.0335    0.0000 C   0  0
    9.8301   -2.4468    0.0000 C   0  0
   10.5472   -2.0330    0.0000 N   0  0
   10.5443   -1.2017    0.0000 C   0  0
    9.8283   -0.7922    0.0000 C   0  0
   11.2580   -0.7861    0.0000 O   0  0
   11.9747   -1.1963    0.0000 C   0  0
   11.9744   -2.0198    0.0000 C   0  0
   12.6903   -2.4298    0.0000 C   0  0
   13.4049   -2.0141    0.0000 C   0  0
   12.6827   -0.7778    0.0000 C   0  0
   13.3971   -1.1844    0.0000 C   0  0
   14.1045   -0.7690    0.0000 C   0  0
   14.0986    0.0529    0.0000 C   0  0
   13.3793    0.4576    0.0000 C   0  0
   12.6749    0.0399    0.0000 C   0  0
    9.8229    0.0308    0.0000 C   0  0
   10.5385    0.4452    0.0000 C   0  0
   10.5364    1.2702    0.0000 C   0  0
    9.8195    1.6818    0.0000 N   0  0
    9.1032    1.2623    0.0000 C   0  0
    9.1088    0.4387    0.0000 N   0  0
   14.1232   -2.4224    0.0000 N   0  0
   14.8408   -2.0152    0.0000 C   0  0
    8.3853    1.6706    0.0000 N   0  0
    7.6729    1.2530    0.0000 C   0  0
   15.5529   -2.4336    0.0000 N   0  0
   14.8470   -1.1895    0.0000 O   0  0
   16.2711   -2.0261    0.0000 C   0  0
   16.9832   -2.4444    0.0000 C   0  0
   16.2773   -1.2003    0.0000 C   0  0
   17.0114   -1.6668    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00008>
5.65403845818686

><pIC50 value against TTDC00006>
6.64781748188864

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    9.3277  -16.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266  -17.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0414  -17.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396  -15.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550  -16.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557  -17.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4710  -17.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861  -17.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1813  -16.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654  -15.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118  -17.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976  -17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132  -15.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130  -15.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4610  -15.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733  -14.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -15.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971  -14.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932  -13.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715  -13.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627  -13.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034  -13.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0593  -13.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3843  -12.6037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1900  -12.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066  -13.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4312  -13.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8401  -12.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4184  -11.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953  -11.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828  -17.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687  -17.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539  -17.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455  -17.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329  -17.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280  -18.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419  -18.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608  -18.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116  -18.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4437  -13.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346  -12.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.48148606012211

><pIC50 value against TTDC00006>
7.18708664335714

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.1604  -26.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1591  -27.0191    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8722  -27.4320    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8702  -25.7785    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5885  -26.1874    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5895  -27.0148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3055  -27.4259    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0209  -27.0105    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0159  -26.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2993  -25.7727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2946  -24.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0068  -24.5310    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5778  -24.5392    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0022  -23.7059    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4441  -27.4305    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4429  -28.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4393  -29.9029    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1568  -29.4869    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1548  -28.6640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7248  -29.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7281  -28.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0203  -28.2566    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3087  -28.6647    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3093  -29.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0178  -29.8961    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5954  -29.9018    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1197  -29.4901    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5946  -28.2515    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1204  -28.6633    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625  -23.2161    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4031  -22.4329    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5780  -22.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3276  -23.2237    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 30  1  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00006>
6.20760831050175

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
   12.2020   -1.2220    0.0000 C   0  0
   12.2009   -2.0502    0.0000 C   0  0
   12.9164   -2.4634    0.0000 C   0  0
   13.6335   -2.0497    0.0000 N   0  0
   13.6307   -1.2184    0.0000 C   0  0
   12.9146   -0.8088    0.0000 C   0  0
   14.3443   -0.8028    0.0000 O   0  0
   15.0610   -1.2130    0.0000 C   0  0
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   15.7766   -2.4466    0.0000 C   0  0
   16.4912   -2.0309    0.0000 C   0  0
   15.7690   -0.7945    0.0000 C   0  0
   16.4836   -1.2012    0.0000 C   0  0
   17.1910   -0.7858    0.0000 C   0  0
   17.1850    0.0362    0.0000 C   0  0
   16.4657    0.4410    0.0000 C   0  0
   15.7613    0.0232    0.0000 C   0  0
   12.9093    0.0141    0.0000 C   0  0
   13.6249    0.4285    0.0000 C   0  0
   13.6228    1.2536    0.0000 C   0  0
   12.9058    1.6651    0.0000 N   0  0
   12.1895    1.2457    0.0000 C   0  0
   12.1951    0.4220    0.0000 N   0  0
   17.2090   -2.4393    0.0000 N   0  0
   17.9885   -2.1688    0.0000 C   0  0
   18.6680   -2.6379    0.0000 N   0  0
   18.2302   -1.3755    0.0000 N   0  0
   19.0558   -1.3591    0.0000 C   0  0
   19.3218   -2.1373    0.0000 C   0  0
   20.1268   -2.2946    0.0000 C   0  0
   20.6669   -1.6749    0.0000 C   0  0
   20.3962   -0.8952    0.0000 C   0  0
   19.5917   -0.7415    0.0000 C   0  0
   11.4717    1.6539    0.0000 N   0  0
   10.7592    1.2364    0.0000 C   0  0
   10.0414    1.6446    0.0000 C   0  0
    9.3290    1.2271    0.0000 C   0  0
    8.5760    1.5574    0.0000 N   0  0
    8.0275    0.9402    0.0000 C   0  0
    8.4451    0.2276    0.0000 C   0  0
    9.2517    0.4047    0.0000 C   0  0
    8.3996    2.3642    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 12  2  0
 36 37  1  0
 37 38  1  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 19 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00008>
5.68634365338197

><pIC50 value against TTDC00006>
6.48545224733971

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.9446  -30.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9433  -31.3047    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6572  -31.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6552  -30.0615    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3744  -30.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3754  -31.3006    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0923  -31.7094    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8086  -31.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8036  -30.4654    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0861  -30.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2333  -30.0624    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2318  -31.7142    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5169  -31.3027    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5182  -30.4779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0816  -29.2302    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7946  -28.8157    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5079  -29.2257    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4935  -27.5749    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7839  -27.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2163  -27.9858    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2167  -28.8104    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9260  -29.2183    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6399  -28.8073    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6356  -27.9796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9212  -27.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9172  -26.7453    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6306  -26.3315    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2043  -26.3384    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
9.05

><pIC50 value against TTDC00006>
5.30102999566398

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    7.7878  -12.1334    0.0000 C   0  0
    1.1209  -12.7225    0.0000 C   0  0
    1.1199  -13.5519    0.0000 C   0  0
    1.8367  -13.9691    0.0000 C   0  0
    2.5547  -13.5515    0.0000 C   0  0
    2.5524  -12.7197    0.0000 C   0  0
    1.8352  -12.3119    0.0000 C   0  0
    3.2680  -12.3049    0.0000 C   0  0
    4.0253  -12.6332    0.0000 C   0  0
    4.5744  -12.0154    0.0000 C   0  0
    4.1597  -11.2999    0.0000 N   0  0
    3.3510  -11.4776    0.0000 N   0  0
    5.3977  -12.0986    0.0000 N   0  0
    5.7390  -12.8535    0.0000 C   0  0
    5.2537  -13.5253    0.0000 O   0  0
    6.5632  -12.8517    0.0000 C   0  0
    6.9734  -13.5673    0.0000 C   0  0
    7.7968  -13.5659    0.0000 C   0  0
    8.2098  -12.8502    0.0000 C   0  0
    6.9680  -12.1394    0.0000 C   0  0
    0.4078  -12.3094    0.0000 N   0  0
   -0.3065  -12.7204    0.0000 S   0  0
   -1.0196  -12.3072    0.0000 C   0  0
   -1.0160  -11.4841    0.0000 C   0  0
   -1.7282  -11.0711    0.0000 C   0  0
   -2.4435  -11.4822    0.0000 C   0  0
   -2.4421  -12.3105    0.0000 C   0  0
   -1.7293  -12.7198    0.0000 C   0  0
    0.1026  -13.4308    0.0000 O   0  0
   -0.7215  -13.4308    0.0000 O   0  0
    8.1942  -11.4165    0.0000 N   0  0
    9.0175  -11.4154    0.0000 C   0  0
    9.4238  -10.7026    0.0000 C   0  0
    9.0096   -9.9898    0.0000 N   0  0
    8.1845   -9.9943    0.0000 C   0  0
    7.7737  -10.7117    0.0000 C   0  0
    9.4186   -9.2743    0.0000 C   0  0
 18 19  2  0
 19  1  1  0
  5  6  1  0
  1 20  2  0
 20 16  1  0
  3  4  1  0
  2 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 12  8  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  7  2  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 22 29  2  0
  2  3  2  0
 22 30  2  0
 14 15  2  0
  1 31  1  0
 31 32  1  0
  6  8  1  0
 14 16  1  0
  8  9  1  0
 16 17  2  0
  4  5  2  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDC00006>
6.07058107428571

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   15.6152   -2.5790    0.0000 N   0  0
   16.2840   -2.0968    0.0000 C   0  0
   16.0274   -1.3090    0.0000 C   0  0
   15.2029   -1.3090    0.0000 C   0  0
   14.9462   -2.0968    0.0000 C   0  0
   12.0120   -3.5894    0.0000 C   0  0
   12.0108   -4.4163    0.0000 C   0  0
   12.7253   -4.8290    0.0000 C   0  0
   12.7234   -3.1770    0.0000 C   0  0
   13.4384   -3.5858    0.0000 C   0  0
   13.4387   -4.4117    0.0000 C   0  0
   14.2243   -4.6667    0.0000 N   0  0
   14.7095   -3.9984    0.0000 C   0  0
   14.2247   -3.3291    0.0000 C   0  0
   15.5341   -3.9981    0.0000 O   0  0
   14.2297   -2.5047    0.0000 C   0  0
   11.2966   -4.8280    0.0000 N   0  0
   10.5828   -4.4152    0.0000 C   0  0
    9.8685   -4.8269    0.0000 N   0  0
   10.5835   -3.5907    0.0000 O   0  0
    9.1548   -4.4140    0.0000 C   0  0
    9.1602   -3.5885    0.0000 C   0  0
    8.4473   -3.1758    0.0000 C   0  0
    7.7320   -3.5875    0.0000 C   0  0
    7.7340   -4.4163    0.0000 C   0  0
    8.4474   -4.8254    0.0000 C   0  0
    7.0177   -3.1757    0.0000 O   0  0
    7.0173   -2.3512    0.0000 C   0  0
   16.4285   -0.5881    0.0000 C   0  0
   14.7184   -0.6418    0.0000 C   0  0
   17.2529   -0.5749    0.0000 O   0  0
   16.0049    0.1193    0.0000 O   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 14 10  1  0
  3 29  1  0
  2  3  2  0
  4 30  1  0
 13 15  2  0
 29 31  1  0
  7  8  1  0
 29 32  2  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDC00006>
8.67985371388895

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.62708799702989

><pIC50 value against TTDC00006>
5.57954914089393

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
   15.4583  -26.5083    0.0000 C   0  0  2  0  0  0
   16.8652  -22.4250    0.0000 C   0  0
   16.8641  -23.2523    0.0000 N   0  0
   17.5789  -23.6652    0.0000 C   0  0
   17.5771  -22.0122    0.0000 C   0  0
   18.2925  -22.4213    0.0000 N   0  0
   18.2927  -23.2478    0.0000 C   0  0
   19.0788  -23.5029    0.0000 N   0  0
   19.5645  -22.8341    0.0000 C   0  0
   19.0784  -22.1658    0.0000 C   0  0
   19.3297  -21.3848    0.0000 C   0  0
   20.1143  -21.1296    0.0000 C   0  0
   20.1140  -20.3046    0.0000 N   0  0
   19.3292  -20.0499    0.0000 N   0  0
   18.8446  -20.7175    0.0000 C   0  0
   17.5811  -24.4902    0.0000 N   0  0
   16.8677  -24.9047    0.0000 C   0  0
   16.1497  -24.4916    0.0000 S   0  0
   15.5371  -25.0441    0.0000 N   0  0
   15.8733  -25.7975    0.0000 C   0  0
   16.6936  -25.7105    0.0000 C   0  0
   16.1507  -22.0126    0.0000 C   0  0
   14.6364  -26.5132    0.0000 N   0  0
   14.2239  -25.7984    0.0000 C   0  0
   13.4025  -25.7972    0.0000 C   0  0  1  0  0  0
   12.9868  -26.5102    0.0000 O   0  0
   13.3987  -27.2262    0.0000 C   0  0  1  0  0  0
   14.2263  -27.2291    0.0000 C   0  0
   12.9920  -25.0816    0.0000 C   0  0
   12.9844  -27.9396    0.0000 C   0  0
   15.8712  -27.2226    0.0000 C   0  0
 10 11  1  0
  2  3  1  0
  4 16  1  0
  6  5  1  0
 16 17  1  0
 17 18  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 20  1  1  0
 11 12  1  0
  2 22  1  0
  5  2  2  0
  1 23  1  0
 23 24  1  0
  6  7  1  0
  3  4  2  0
  4  7  1  0
 12 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 25 29  1  1
 14 15  1  0
 27 30  1  1
 15 11  2  0
  1 31  1  1
M  END

><pIC50 value against TTDS00008>
6.14874165128093

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
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   -0.1053   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5950   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 20  1  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
 21  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 16 12  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.7848  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859  -25.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729  -23.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -24.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585  -25.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736  -25.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688  -24.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529  -23.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149  -25.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993  -23.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995  -22.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485  -22.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3586  -25.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670  -25.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845  -26.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706  -26.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517  -26.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -26.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312  -21.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
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 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDC00006>
7.58502665202918

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
   -4.1155   -0.4960    0.0000 C   0  0
   -4.1167   -1.3237    0.0000 C   0  0
   -3.4016   -1.7367    0.0000 C   0  0
   -3.4034   -0.0830    0.0000 C   0  0
   -2.6877   -0.4924    0.0000 C   0  0
   -2.6874   -1.3237    0.0000 C   0  0
   -1.8967   -1.5804    0.0000 N   0  0
   -1.4081   -0.9076    0.0000 C   0  0
   -1.8971   -0.2353    0.0000 C   0  0
   -0.5828   -0.9073    0.0000 C   0  0
   -0.0992   -1.5751    0.0000 C   0  0
    0.6857   -1.3198    0.0000 N   0  0
   -0.3546   -2.3599    0.0000 O   0  0
   -0.0996   -0.2398    0.0000 C   0  0
    0.6851   -0.4945    0.0000 C   0  0
    1.2960    0.0572    0.0000 C   0  0
    1.1234    0.8638    0.0000 C   0  0
    0.3344    1.1157    0.0000 C   0  0
   -0.2731    0.5623    0.0000 C   0  0
   -1.6423    0.5497    0.0000 N   0  0
   -2.1947    1.1628    0.0000 O   0  0
    0.1585    1.9220    0.0000 F   0  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
 12 15  1  0
 14 10  1  0
  2  3  1  0
 11 13  2  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
  9 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 18 22  1  0
M  END

><pIC50 value against TTDS00008>
5.8153085691824

><pIC50 value against TTDC00006>
5.89619627904404

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -2.8804   -8.7522    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2101   -9.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5455   -8.7445    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8049   -7.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6299   -7.9662    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3238   -7.2911    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1392   -5.1353    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5460   -5.8560    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1269   -6.5654    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2973   -6.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8927   -5.8316    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3183   -5.1233    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8761   -7.2669    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4996   -7.2874    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5840   -6.5091    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9195   -6.0202    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2528   -6.4999    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4939   -6.1624    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5751   -5.3454    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0964   -4.8670    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8404   -5.2072    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3263   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9973   -5.4841    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9178   -4.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5167   -3.6774    0.0000 N   0  0  0  0  0  0           0  0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
  6 15  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  2  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 20 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
  4  6  1  0     0  0
 25 26  3  0     0  0
 12 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.76955107862173

><pIC50 value against TTDC00006>
5.3767507096021

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.9848  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711  -17.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729  -15.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425  -16.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736  -17.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688  -16.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529  -15.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007  -17.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149  -17.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993  -15.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995  -15.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485  -15.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608  -14.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728  -15.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846  -14.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807  -13.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1297  -17.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438  -17.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586  -17.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670  -17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845  -18.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706  -18.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517  -18.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074  -18.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312  -13.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDC00006>
6.63827216398241

$$$$

  CDK    9/16/09,9:52

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.9766    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    2.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    0.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  2  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  6  7  2  0  0  0  0 
  3 15  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDC00006>
6.47108329972234

$$$$

  CDK    9/16/09,9:46

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.1488  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -9.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -9.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -9.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519  -11.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973  -12.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653  -12.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773  -11.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258  -12.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267  -12.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799  -11.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266  -10.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262  -10.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601  -11.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476  -11.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105  -12.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946  -12.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505  -13.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693  -14.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972  -13.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181  -13.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683  -11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009  -11.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -9.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668  -13.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522  -13.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537  -14.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364  -15.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375  -15.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542  -16.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711  -15.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664  -15.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  2  0  0  0  0 
  2  3  1  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  8 10  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDC00006>
5.18708664335715

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00006>
8.52287874528034

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    0.8987   -6.3758    0.0000 C   0  0
    0.8975   -7.2032    0.0000 C   0  0
    1.6124   -7.6161    0.0000 C   0  0
    2.3290   -7.2028    0.0000 C   0  0
    2.3261   -6.3721    0.0000 C   0  0
    1.6106   -5.9629    0.0000 C   0  0
    3.0391   -5.9568    0.0000 C   0  0
    3.7979   -6.2890    0.0000 N   0  0
    3.1261   -5.1353    0.0000 S   0  0
    3.9325   -4.9606    0.0000 C   0  0
    4.3452   -5.6724    0.0000 C   0  0
    5.1635   -5.6708    0.0000 C   0  0
    5.5752   -4.9590    0.0000 C   0  0
    5.1623   -4.2472    0.0000 C   0  0
    4.3378   -4.2472    0.0000 C   0  0
    0.1826   -7.6152    0.0000 N   0  0
   -0.5316   -7.2021    0.0000 C   0  0
   -0.5306   -6.3771    0.0000 C   0  0
   -1.2439   -5.9640    0.0000 C   0  0
   -1.9597   -6.3761    0.0000 N   0  0
   -1.9577   -7.2055    0.0000 C   0  0
   -1.2438   -7.6147    0.0000 C   0  0
   -2.6712   -7.6199    0.0000 N   0  0
   -3.3869   -7.2094    0.0000 C   0  0
   -3.4759   -6.3857    0.0000 C   0  0
   -4.2835   -6.2163    0.0000 C   0  0
   -4.6941   -6.9320    0.0000 N   0  0
   -4.1402   -7.5436    0.0000 N   0  0
   -4.6212   -5.4635    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
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 10 15  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
5.05551732784983

><pIC50 value against TTDC00006>
5.88605664769316

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   19.7135   -1.6682    0.0000 C   0  0
   19.7123   -2.4964    0.0000 C   0  0
   20.4278   -2.9097    0.0000 C   0  0
   21.1449   -2.4959    0.0000 N   0  0
   21.1420   -1.6646    0.0000 C   0  0
   20.4260   -1.2551    0.0000 C   0  0
   21.8557   -1.2490    0.0000 O   0  0
   22.5724   -1.6592    0.0000 C   0  0
   22.5721   -2.4827    0.0000 C   0  0
   23.2880   -2.8928    0.0000 C   0  0
   24.0026   -2.4771    0.0000 C   0  0
   23.2804   -1.2407    0.0000 C   0  0
   23.9949   -1.6474    0.0000 C   0  0
   24.7023   -1.2320    0.0000 C   0  0
   24.6964   -0.4101    0.0000 C   0  0
   23.9771   -0.0053    0.0000 C   0  0
   23.2727   -0.4230    0.0000 C   0  0
   20.4206   -0.4321    0.0000 C   0  0
   21.1362   -0.0177    0.0000 C   0  0
   21.1341    0.8073    0.0000 C   0  0
   20.4172    1.2189    0.0000 N   0  0
   19.7009    0.7994    0.0000 C   0  0
   19.7065   -0.0242    0.0000 N   0  0
   24.7210   -2.8854    0.0000 N   0  0
   25.4386   -2.4782    0.0000 C   0  0
   18.9830    1.2077    0.0000 N   0  0
   18.2707    0.7901    0.0000 C   0  0
   26.1507   -2.8965    0.0000 N   0  0
   25.4448   -1.6525    0.0000 O   0  0
   26.8689   -2.4890    0.0000 C   0  0
   27.5810   -2.9073    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
  5  6  2  0
 22 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
  1  2  2  0
 25 29  2  0
 13 14  2  0
 28 30  1  0
  5  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDC00006>
6.27245874297144

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.2781   -1.3592    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9483   -1.8403    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6130   -1.3516    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3536   -0.5684    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5286   -0.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8347    0.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0191    2.2578    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6124    1.5370    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0314    0.8277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612    0.8355    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2658    1.5614    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8401    2.2698    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2824    0.1261    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1074    0.1362    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6588    0.1056    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5745    0.8840    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2390    1.3728    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9056    0.8930    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6523    1.2306    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7336    2.0477    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0622    2.5261    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3181    2.1859    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4848    2.3888    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1558    1.9089    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0907    1.5749    0.0000 C   0  0  0  0  0  0           0  0  0
  4  6  1  0     0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
  6 15  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  2  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 20 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.11918640771921

><pIC50 value against TTDC00006>
6.25963731050576

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.2793    0.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9986    1.3454    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9955    2.1766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2773    2.5853    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4337    1.3450    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4312    2.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1476    2.5902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8670    2.1767    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8654    1.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1484    0.9319    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2742    3.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9871    3.8254    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4419    3.8201    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5789    0.9294    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5772    0.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5742   -1.5444    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8583   -1.1258    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8633   -0.3029    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2901   -1.1327    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2938   -0.3114    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0057    0.0942    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7145   -0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7066   -1.1447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9942   -1.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4320    0.0868    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4171   -1.5641    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1294   -1.1586    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1399   -0.3311    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7031    3.4157    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1128    2.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5231    3.4192    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
  2  3  1  0     0  0
 12 29  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.54

><pIC50 value against TTDC00006>
5.08092190762393

$$$$

  CDK    9/16/09,9:52

 21 24  0  0  0  0  0  0  0  0999 V2000
   13.8681  -15.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1981  -14.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5323  -15.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6110  -15.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828  -15.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3683  -16.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809  -17.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6122  -17.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0230  -16.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449  -16.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608  -15.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582  -17.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7469  -14.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731  -17.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780  -16.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695  -15.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556  -16.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547  -17.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638  -17.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392  -17.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242  -17.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDC00006>
6.47108329972234

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
   -2.5549    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -0.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -2.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    0.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    1.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    3.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    3.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8068   -2.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    0.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0700    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 11  2  1  0  0  0  0
 21  2  1  0  0  0  0
 14  4  1  0  0  0  0
  5  7  2  0  0  0  0
 13  6  2  0  0  0  0
 29  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 17 12  2  0  0  0  0
 13  8  1  0  0  0  0
 11 13  1  0  0  0  0
 15  8  1  0  0  0  0
  7 16  1  0  0  0  0
  9 18  1  0  0  0  0
 25 18  1  0  0  0  0
 19  6  1  0  0  0  0
 15 19  2  0  0  0  0
  1 20  2  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  2  0  0  0  0
 23 24  1  0  0  0  0
 25 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26  9  1  0  0  0  0
 27  3  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
   -5.1473  -19.1656    0.0000 N   0  0
   -4.4280  -18.7523    0.0000 C   0  0
   -4.4312  -17.9212    0.0000 N   0  0
   -5.1493  -17.5123    0.0000 C   0  0
   -3.7131  -19.1641    0.0000 N   0  0
   -2.9991  -18.7509    0.0000 C   0  0
   -2.2867  -19.1677    0.0000 C   0  0
   -1.5730  -18.7552    0.0000 C   0  0
   -1.5733  -17.9294    0.0000 C   0  0
   -2.2931  -17.5177    0.0000 C   0  0
   -3.0038  -17.9325    0.0000 C   0  0
   -5.1532  -16.6874    0.0000 C   0  0
   -4.4866  -16.1987    0.0000 S   0  0
   -4.7450  -15.4150    0.0000 C   0  0
   -5.5702  -15.4192    0.0000 N   0  0
   -5.8214  -16.2050    0.0000 C   0  0
   -6.5403  -16.6098    0.0000 C   0  0
   -4.2632  -14.7453    0.0000 N   0  0
   -0.8598  -17.5153    0.0000 N   0  0
   -0.1477  -17.9287    0.0000 C   0  0
    0.5636  -17.5182    0.0000 C   0  0
    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00006>
8.09691001300806

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
   -0.4848   -4.3726    0.0000 C   0  0
   -0.4857   -5.2026    0.0000 C   0  0
    0.2317   -5.6204    0.0000 C   0  0
    0.9503   -5.2022    0.0000 C   0  0
    0.9481   -4.3697    0.0000 C   0  0
    0.2302   -3.9616    0.0000 C   0  0
    1.6641   -3.9547    0.0000 C   0  0
    2.4221   -4.2832    0.0000 C   0  0
    2.9718   -3.6649    0.0000 C   0  0
    2.5567   -2.9487    0.0000 N   0  0
    1.7473   -3.1266    0.0000 N   0  0
    3.7958   -3.7481    0.0000 N   0  0
    4.1373   -4.5037    0.0000 C   0  0
    3.6517   -5.1761    0.0000 O   0  0
    4.9623   -4.5018    0.0000 C   0  0
    5.3728   -5.2181    0.0000 C   0  0
    6.1970   -5.2166    0.0000 C   0  0
    6.6104   -4.5003    0.0000 C   0  0
    6.1902   -3.7840    0.0000 C   0  0
    5.3675   -3.7890    0.0000 C   0  0
   -1.1985   -3.9591    0.0000 N   0  0
   -1.9135   -4.3704    0.0000 S   0  0
   -2.6272   -3.9569    0.0000 C   0  0
   -1.5039   -5.0816    0.0000 O   0  0
   -2.3288   -5.0816    0.0000 O   0  0
   -2.6234   -3.1332    0.0000 C   0  0
   -3.3363   -2.7197    0.0000 C   0  0
   -4.0522   -3.1311    0.0000 C   0  0
   -4.0508   -3.9603    0.0000 C   0  0
   -3.3374   -4.3699    0.0000 C   0  0
    7.4352   -4.4974    0.0000 O   0  0
    7.8502   -5.2103    0.0000 C   0  0
    8.6749   -5.2074    0.0000 C   0  0
    9.0848   -4.4916    0.0000 N   0  0
    9.9020   -4.3986    0.0000 C   0  0
   10.0707   -3.5912    0.0000 C   0  0
    9.3548   -3.1812    0.0000 C   0  0
    8.7439   -3.7354    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 18 31  1  0
 13 15  1  0
 31 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 34 35  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDC00006>
5.93181413825384

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   15.3361   -8.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349   -9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0497   -9.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0479   -7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7633   -8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7641   -9.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -9.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944   -9.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896   -8.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737   -7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6201   -9.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694   -7.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1816   -6.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   -7.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6055   -6.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6015   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8799   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1710   -5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3118   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0677   -5.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   -4.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1984   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6150   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4395   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8484   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6036   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912   -9.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -9.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -9.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -9.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363  -10.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503  -10.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4520   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
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  2 11  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
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 30 25  1  0  0  0  0 
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 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
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 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDC00006>
6.46852108295774

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   -1.8469  -12.7050    0.0000 C   0  0
   -1.8481  -13.5341    0.0000 C   0  0
   -1.1317  -13.9478    0.0000 C   0  0
   -0.4138  -13.5336    0.0000 C   0  0
   -0.4167  -12.7014    0.0000 C   0  0
   -1.1335  -12.2914    0.0000 C   0  0
    0.2977  -12.2853    0.0000 C   0  0
    1.0580  -12.6180    0.0000 N   0  0
    0.3848  -11.4623    0.0000 S   0  0
    1.1927  -11.2872    0.0000 C   0  0
    1.6064  -12.0004    0.0000 C   0  0
    2.4261  -11.9987    0.0000 C   0  0
    2.8386  -11.2856    0.0000 C   0  0
    2.4249  -10.5724    0.0000 C   0  0
    1.5990  -10.5724    0.0000 C   0  0
   -2.5642  -13.9468    0.0000 N   0  0
   -3.2799  -13.5330    0.0000 C   0  0
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   -3.9935  -12.2926    0.0000 C   0  0
   -4.7108  -12.7054    0.0000 N   0  0
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   -4.7082  -13.5372    0.0000 C   0  0
   -5.4194  -13.9516    0.0000 C   0  0
   -5.4161  -14.7765    0.0000 C   0  0
   -4.6957  -15.1849    0.0000 C   0  0
   -3.9874  -14.7681    0.0000 C   0  0
   -6.1296  -15.1940    0.0000 Cl  0  0
   -4.6890  -16.0116    0.0000 C   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
 25 28  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00006>
5.56863623584101

$$$$

  Mrv0541 04051115152D          

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    3.3396    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
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  9  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
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 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 19 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
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 30 31  1  0  0  0  0
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 36 31  2  0  0  0  0
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 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDC00006>
7.79588001734407

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
    8.2185  -15.2139    0.0000 C   0  0
    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
    7.4972  -13.1476    0.0000 O   0  0
    6.7861  -15.2143    0.0000 C   0  0
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    5.5149  -14.8070    0.0000 C   0  0
    6.0025  -15.4724    0.0000 C   0  0
    5.7388  -13.3534    0.0000 C   0  0
    8.2110  -12.7327    0.0000 C   0  0
    8.9252  -13.1457    0.0000 C   0  0
    9.6384  -12.7315    0.0000 C   0  0
    9.6364  -11.9049    0.0000 C   0  0
    8.9151  -11.4944    0.0000 C   0  0
    8.2048  -11.9110    0.0000 C   0  0
   10.3497  -11.4890    0.0000 N   0  0
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   12.4982  -12.7153    0.0000 C   0  0
   13.2141  -13.1250    0.0000 C   0  0
   13.9283  -12.7090    0.0000 C   0  0
   13.9221  -11.8791    0.0000 C   0  0
   13.2055  -11.4732    0.0000 C   0  0
   13.2172  -13.9506    0.0000 C   0  0
   13.2230  -14.7041    0.0000 F   0  0
   12.5535  -14.5006    0.0000 F   0  0
   13.8911  -14.4955    0.0000 F   0  0
    8.9097  -10.6687    0.0000 F   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 12  1  0
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 15 18  1  0
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 18 19  1  0
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 19 20  2  0
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 10  6  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
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 13 14  1  0
  2  3  1  0
 28 29  1  0
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 14 15  2  0
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M  END

><pIC50 value against TTDS00008>
10.6197887582884

><pIC50 value against TTDC00006>
5.97881070093006

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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   -1.1818  -19.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6777  -19.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6107  -19.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8952  -17.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954  -17.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
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 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
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 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
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  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDC00006>
7.61978875828839

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   -3.4973    1.0292    0.0000 C   0  0
   -3.4984    0.2018    0.0000 N   0  0
   -2.7836   -0.2110    0.0000 C   0  0
   -2.7854    1.4420    0.0000 C   0  0
   -2.0700    1.0328    0.0000 N   0  0
   -2.0698    0.2064    0.0000 C   0  0
   -1.2837   -0.0488    0.0000 N   0  0
   -0.7980    0.6200    0.0000 C   0  0
   -1.2841    1.2884    0.0000 C   0  0
   -1.0328    2.0694    0.0000 C   0  0
   -0.2482    2.3246    0.0000 C   0  0
   -0.2485    3.1496    0.0000 N   0  0
   -1.0333    3.4043    0.0000 N   0  0
   -1.5179    2.7366    0.0000 C   0  0
   -2.7814   -1.0360    0.0000 N   0  0
   -3.4948   -1.4504    0.0000 C   0  0
   -4.2526   -1.1160    0.0000 S   0  0
   -4.8030   -1.7306    0.0000 N   0  0
   -4.3886   -2.4440    0.0000 C   0  0
   -3.5821   -2.2702    0.0000 C   0  0
   -4.2118    1.4415    0.0000 S   0  0
   -4.9262    1.0289    0.0000 C   0  0
   -4.7220   -3.1986    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
  1  2  1  0
  3 15  1  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 10 11  1  0
  1 21  1  0
  4  1  2  0
 21 22  1  0
  5  6  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  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 TTDS00008>
5.92081875395237

><pIC50 value against TTDC00006>
5.09691001300806

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9333  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -15.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583  -15.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -14.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458  -15.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625  -12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -15.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -12.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7667  -14.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125  -12.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250  -13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917  -15.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
 20 13  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 14  1  0  0  0  0 
 28 24  1  0  0  0  0 
 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 21  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00006>
5.65955588515988

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00006>
6.11918640771921

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.9574   -6.2960    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6768   -5.8827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6736   -5.0516    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9554   -4.6427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2445   -5.8832    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2469   -5.0531    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5304   -4.6379    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8110   -5.0515    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8127   -5.8846    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5297   -6.2962    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9523   -3.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6653   -3.4025    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2363   -3.4079    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0991   -6.2987    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1009   -7.1237    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1039   -8.7726    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8198   -8.3540    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8147   -7.5312    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3879   -8.3608    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3841   -7.5395    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6722   -7.1339    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9636   -7.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9713   -8.3728    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6838   -8.7748    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2609   -8.7922    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5485   -8.3868    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3813   -3.8123    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0942   -3.3971    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8102   -3.8069    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5232   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  9 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.55284196865778

><pIC50 value against TTDC00006>
5.08092190762393

$$$$

  CDK    6/4/10,11:41

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.4655   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -2.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    0.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313    1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    2.4840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566    3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 21 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDC00006>
5.35654732351381

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00006>
7.85387196432176

$$$$

  CDK    9/16/09,9:52

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.4656  -20.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044  -19.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702  -20.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085  -20.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197  -20.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342  -21.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216  -22.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097  -22.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205  -21.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576  -21.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417  -20.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443  -22.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557  -19.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294  -21.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245  -21.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330  -20.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469  -21.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478  -21.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387  -22.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633  -22.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.92445303860747

><pIC50 value against TTDC00006>
7.04575749056067

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00006>
5.52287874528034

$$$$

  SciTegic          2D

 33 36  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0
    2.7845    0.6979    0.0000 O   0  0
    2.0701    1.1104    0.0000 C   0  0
    1.3556    0.6979    0.0000 C   0  0
    0.6411    1.1104    0.0000 C   0  0
   -0.1435    0.8555    0.0000 N   0  0
   -0.6284    1.5229    0.0000 C   0  0
   -0.1435    2.1904    0.0000 N   0  0
   -0.3984    2.9750    0.0000 C   0  0
   -1.1831    3.2299    0.0000 C   0  0
   -1.1831    4.0549    0.0000 C   0  0
   -1.8505    4.5399    0.0000 O   0  0
   -2.6042    4.2043    0.0000 C   0  0
   -3.2716    4.6892    0.0000 C   0  0
   -4.0253    4.3537    0.0000 C   0  0
   -4.6927    4.8386    0.0000 C   0  0
   -4.6065    5.6591    0.0000 C   0  0
   -3.8528    5.9946    0.0000 C   0  0
   -3.1854    5.5097    0.0000 C   0  0
   -2.4317    5.8453    0.0000 C   0  0
   -1.6780    6.1808    0.0000 F   0  0
   -2.0962    5.0916    0.0000 F   0  0
   -2.7673    6.5989    0.0000 F   0  0
   -0.3984    4.3099    0.0000 C   0  0
    0.0865    3.6424    0.0000 S   0  0
   -0.1435    5.0945    0.0000 C   0  0
    0.6635    5.2660    0.0000 N   0  0
   -0.6955    5.7076    0.0000 O   0  0
    0.6411    1.9354    0.0000 C   0  0
    1.3556    2.3479    0.0000 C   0  0
    2.0701    1.9354    0.0000 C   0  0
    2.7845    2.3479    0.0000 O   0  0
    3.4990    1.9354    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 11 24  2  0
 24 25  1  0
  9 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  1  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
  3 31  2  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDC00006>
5.31875876262441

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.6873   -9.6941    0.0000 C   0  0
    0.6864  -10.5235    0.0000 C   0  0
    1.4031  -10.9407    0.0000 C   0  0
    2.1211  -10.5231    0.0000 C   0  0
    2.1189   -9.6913    0.0000 C   0  0
    1.4017   -9.2835    0.0000 C   0  0
    2.8343   -9.2765    0.0000 C   0  0
    3.5917   -9.6048    0.0000 C   0  0
    4.1409   -8.9870    0.0000 C   0  0
    3.7261   -8.2715    0.0000 N   0  0
    2.9174   -8.4492    0.0000 N   0  0
    4.9641   -9.0702    0.0000 N   0  0
    5.3053   -9.8251    0.0000 C   0  0
    4.8202  -10.4969    0.0000 O   0  0
    6.1296   -9.8233    0.0000 C   0  0
    6.5397  -10.5389    0.0000 C   0  0
    7.3632  -10.5375    0.0000 C   0  0
    7.7763   -9.8218    0.0000 C   0  0
    7.3565   -9.1061    0.0000 C   0  0
    6.5344   -9.1110    0.0000 C   0  0
   -0.0258   -9.2810    0.0000 N   0  0
   -0.7402   -9.6920    0.0000 S   0  0
   -1.4532   -9.2788    0.0000 C   0  0
   -1.4495   -8.4558    0.0000 C   0  0
   -2.1618   -8.0427    0.0000 C   0  0
   -2.8771   -8.4538    0.0000 C   0  0
   -2.8756   -9.2821    0.0000 C   0  0
   -2.1628   -9.6914    0.0000 C   0  0
   -0.3310  -10.4024    0.0000 O   0  0
   -1.1551  -10.4024    0.0000 O   0  0
    8.6003   -9.8188    0.0000 N   0  0
    9.0124  -10.5354    0.0000 C   0  0
    9.8330  -10.5345    0.0000 C   0  0
   10.2463   -9.8211    0.0000 N   0  0
    9.8330   -9.1071    0.0000 C   0  0
    9.0063   -9.1063    0.0000 C   0  0
   11.0705   -9.8214    0.0000 C   0  0
   -2.1601   -7.2186    0.0000 Cl  0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDC00006>
5.76700388960785

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
   -0.5903    0.1986    0.0000 C   0  0
   -0.5912   -0.6307    0.0000 C   0  0
    0.1256   -1.0481    0.0000 C   0  0
    0.8436   -0.6303    0.0000 C   0  0
    0.8413    0.2015    0.0000 C   0  0
    0.1242    0.6093    0.0000 C   0  0
    1.5569    0.6162    0.0000 C   0  0
    2.3142    0.2880    0.0000 C   0  0
    2.8635    0.9057    0.0000 C   0  0
    2.4487    1.6213    0.0000 N   0  0
    1.6399    1.4436    0.0000 N   0  0
    3.6867    0.8226    0.0000 N   0  0
    4.0280    0.0677    0.0000 C   0  0
    3.5427   -0.6042    0.0000 O   0  0
    4.8522    0.0695    0.0000 C   0  0
    5.2624   -0.6461    0.0000 C   0  0
    6.0860   -0.6447    0.0000 C   0  0
    6.4989    0.0710    0.0000 C   0  0
    6.0792    0.7867    0.0000 C   0  0
    5.2570    0.7817    0.0000 C   0  0
   -1.3034    0.6117    0.0000 N   0  0
   -2.0178    0.2008    0.0000 S   0  0
   -2.7309    0.6140    0.0000 C   0  0
   -1.6086   -0.5097    0.0000 O   0  0
   -2.4327   -0.5097    0.0000 O   0  0
    7.3231    0.0740    0.0000 N   0  0
    7.7352   -0.6426    0.0000 C   0  0
    8.5557   -0.6418    0.0000 C   0  0
    8.9692    0.0716    0.0000 O   0  0
    8.5558    0.7857    0.0000 C   0  0
    7.7290    0.7864    0.0000 C   0  0
   -2.7271    1.4370    0.0000 C   0  0
   -3.4394    1.8502    0.0000 C   0  0
   -4.1548    1.4391    0.0000 C   0  0
   -4.1534    0.6106    0.0000 C   0  0
   -3.4406    0.2013    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 23 32  2  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  2  0
  3  4  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 23  1  0
M  END

><pIC50 value against TTDS00008>
6.34678748622466

><pIC50 value against TTDC00006>
6.4089353929735

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
   12.8297   -2.3009    0.0000 C   0  0
   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
   14.1067   -2.7153    0.0000 N   0  0
   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
   14.6575   -1.0099    0.0000 N   0  0
   13.3900   -0.5986    0.0000 C   0  0
   13.8738    0.0680    0.0000 C   0  0
   14.6601   -0.1879    0.0000 C   0  0
   15.2727    0.3647    0.0000 C   0  0
   15.1002    1.1730    0.0000 C   0  0
   14.3096    1.4192    0.0000 C   0  0
   13.6931    0.8743    0.0000 C   0  0
   15.7087    1.7281    0.0000 O   0  0
   16.4937    1.4787    0.0000 C   0  0
 10 11  1  0
  4  1  1  0
  5  6  1  0
 11 14  1  0
 13 12  1  0
 12 10  2  0
  9 10  1  0
  2  3  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00006>
6.72124639904717

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    5.0508   -8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -8.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -9.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -9.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -8.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -9.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -8.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7857   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -4.4421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348   -4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3235   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -8.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -9.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -8.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486  -10.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635  -10.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833  -10.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687  -10.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881   -4.4498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 38  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 39  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDC00006>
7.56863623584101

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   20.4319  -24.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307  -25.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1456  -25.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -24.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591  -24.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599  -25.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -25.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -24.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -24.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160  -25.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018  -25.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173  -24.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -23.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652  -23.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2775  -22.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9895  -23.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974  -22.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9757  -21.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2669  -22.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076  -21.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635  -22.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4884  -20.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7108  -21.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5353  -21.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9442  -20.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5226  -19.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2870  -25.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729  -25.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581  -25.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497  -25.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370  -25.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4321  -26.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -27.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8650  -26.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158  -27.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684  -20.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDC00006>
7.04095860767891

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -4.8127  -17.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8139  -18.2117    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000  -18.6272    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1020  -16.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3829  -17.3798    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3818  -18.2075    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6649  -18.6210    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9486  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9536  -17.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6710  -16.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5239  -16.9739    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5254  -18.6257    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2402  -18.2097    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2390  -17.3849    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6758  -16.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9626  -15.7228    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2493  -16.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2637  -14.4866    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9733  -14.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5409  -14.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5406  -15.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1688  -16.1299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8827  -15.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8783  -14.8866    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1640  -14.4823    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1599  -13.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8734  -13.2386    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5529  -13.2455    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8693  -12.4131    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.42021640338319

><pIC50 value against TTDC00006>
5.44369749923271

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -7.6919  -33.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6906  -33.8775    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9821  -34.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9801  -32.6360    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2566  -33.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2556  -33.8733    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5389  -34.2847    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8229  -33.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8280  -33.0377    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5452  -32.6301    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.4077  -32.6369    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.4062  -34.2894    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.1230  -33.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.1242  -33.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5498  -31.8043    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8370  -31.3874    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1241  -31.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1385  -30.1483    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8478  -30.5669    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4160  -30.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4156  -31.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7021  -31.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9885  -31.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9929  -30.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7070  -30.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7109  -29.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9978  -28.9020    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4280  -28.9089    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0019  -28.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2888  -27.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2927  -26.8341    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5796  -26.4178    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00006>
5.14266750356873

$$$$

  SciTegic01161211222D

 37 40  0  0  0  0            999 V2000
    0.0277   -1.5958    0.0000 C   0  0
    0.0266   -2.4232    0.0000 C   0  0
    0.7414   -2.8360    0.0000 C   0  0
    0.7396   -1.1830    0.0000 C   0  0
    1.4550   -1.5922    0.0000 C   0  0
    1.4557   -2.4190    0.0000 C   0  0
    2.1710   -2.8300    0.0000 N   0  0
    2.8861   -2.4152    0.0000 C   0  0
    2.8813   -1.5852    0.0000 N   0  0
    2.1654   -1.1780    0.0000 C   0  0
    2.1610   -0.3530    0.0000 N   0  0
    2.8733    0.0633    0.0000 C   0  0
    3.6306   -0.2715    0.0000 C   0  0
    4.1801    0.3451    0.0000 C   0  0
    3.7621    1.0577    0.0000 N   0  0
    2.9557    0.8791    0.0000 N   0  0
    5.0011    0.2637    0.0000 C   0  0
    5.3412   -0.4879    0.0000 C   0  0
    6.1622   -0.5692    0.0000 N   0  0
    6.5022   -1.3209    0.0000 C   0  0
    6.0166   -1.9891    0.0000 C   0  0
    6.3561   -2.7402    0.0000 C   0  0
    7.1779   -2.8221    0.0000 C   0  0
    7.6591   -2.1467    0.0000 C   0  0
    7.3171   -1.3983    0.0000 C   0  0
    8.4804   -2.2251    0.0000 F   0  0
   -0.6875   -2.8333    0.0000 O   0  0
   -1.4000   -2.4208    0.0000 C   0  0
   -2.1125   -2.8333    0.0000 C   0  0
   -2.8250   -2.4208    0.0000 C   0  0
   -3.5375   -2.8333    0.0000 N   0  0
   -4.2500   -2.4208    0.0000 C   0  0
   -4.9625   -2.8333    0.0000 C   0  0
   -5.6750   -2.4208    0.0000 O   0  0
   -3.5375   -3.6583    0.0000 C   0  0
   -2.8230   -4.0708    0.0000 C   0  0
    4.8603   -1.1582    0.0000 O   0  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
 25 20  1  0
 11 12  1  0
 24 26  1  0
 13 14  2  0
  2 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 12 13  1  0
 31 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 31 35  1  0
  7  8  2  0
 35 36  1  0
 14 17  1  0
 18 37  2  0
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDC00006>
5.85387196432176

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
   -4.0764    2.4084    0.0000 C   0  0
   -4.0776    1.5810    0.0000 N   0  0
   -3.3628    1.1681    0.0000 C   0  0
   -2.6463    1.5815    0.0000 C   0  0
   -2.6492    2.4120    0.0000 C   0  0
   -3.3646    2.8211    0.0000 N   0  0
   -4.7910    2.8207    0.0000 N   0  0
   -5.5054    2.4080    0.0000 C   0  0
   -3.3611    0.3453    0.0000 C   0  0
   -4.0773   -0.0664    0.0000 C   0  0
   -4.0778   -0.8906    0.0000 C   0  0
   -3.3629   -1.3041    0.0000 C   0  0
   -2.6460   -0.8874    0.0000 N   0  0
   -2.6490   -0.0645    0.0000 C   0  0
   -1.9355    0.3498    0.0000 O   0  0
   -1.2200   -0.0609    0.0000 C   0  0
   -1.2216   -0.8844    0.0000 C   0  0
   -0.5069   -1.2951    0.0000 C   0  0
    0.2075   -0.8807    0.0000 C   0  0
    0.2028   -0.0515    0.0000 C   0  0
   -0.5124    0.3554    0.0000 C   0  0
    0.9236   -1.2905    0.0000 N   0  0
   -0.5185    1.1804    0.0000 C   0  0
    0.9267   -2.1155    0.0000 C   0  0
    1.6428   -2.5252    0.0000 C   0  0
    0.2139   -2.5307    0.0000 O   0  0
    1.6421   -3.3511    0.0000 C   0  0
    2.3573   -3.7608    0.0000 C   0  0
    3.0711   -3.3455    0.0000 C   0  0
    3.0653   -2.5162    0.0000 C   0  0
    2.3495   -2.1103    0.0000 C   0  0
    2.3600   -4.5858    0.0000 C   0  0
    1.6469   -5.0007    0.0000 F   0  0
    3.0759   -4.9959    0.0000 F   0  0
    2.3542   -5.4083    0.0000 F   0  0
 16 17  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 19 22  1  0
  5  6  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  1  2  2  0
 25 27  2  0
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  2  0
  3  9  1  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 31 25  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
5.48545224733971

><pIC50 value against TTDC00006>
6.23210238398191

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   -1.8436    1.5974    0.0000 C   0  0
   -1.8448    0.7694    0.0000 C   0  0
   -1.1288    0.3583    0.0000 N   0  0
   -0.4113    0.7698    0.0000 C   0  0
   -0.4141    1.6010    0.0000 N   0  0
   -1.1306    2.0126    0.0000 C   0  0
   -2.5607    0.3592    0.0000 N   0  0
   -3.2718    0.7705    0.0000 C   0  0
   -3.3541    1.5946    0.0000 C   0  0
   -4.1617    1.7661    0.0000 C   0  0
   -4.5772    1.0549    0.0000 N   0  0
   -4.0237    0.4399    0.0000 N   0  0
   -4.4993    2.5210    0.0000 C   0  0
    0.3050    0.3603    0.0000 N   0  0
    1.0200    0.7721    0.0000 C   0  0
    1.7329    0.3621    0.0000 C   0  0
    2.4473    0.7732    0.0000 C   0  0
    2.4465    1.5998    0.0000 C   0  0
    1.7252    2.0134    0.0000 C   0  0
    1.0137    1.5957    0.0000 C   0  0
    3.1592    0.3633    0.0000 C   0  0
    3.2474   -0.4561    0.0000 N   0  0
    3.9107    0.6998    0.0000 S   0  0
    4.4654    0.0859    0.0000 C   0  0
    4.0559   -0.6249    0.0000 C   0  0
    4.4666   -1.3368    0.0000 C   0  0
    5.2908   -1.3351    0.0000 C   0  0
    5.7024   -0.6156    0.0000 C   0  0
    5.2853    0.0893    0.0000 C   0  0
  4 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 17 21  1  0
 21 22  2  0
  5  6  2  0
  9 10  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 10 11  1  0
 11 12  1  0
 24 25  2  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00008>
5.1249387366083

><pIC50 value against TTDC00006>
6.79588001734407

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.6707  -17.0053    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6695  -17.8332    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3834  -18.2486    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3815  -16.5945    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1005  -17.0012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1016  -17.8291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8185  -18.2426    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5302  -17.8248    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5252  -16.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8124  -16.5887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9549  -16.5954    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9535  -18.2472    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2386  -17.8312    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2399  -17.0065    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8077  -15.7633    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5162  -15.3443    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2295  -15.7589    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2151  -14.1081    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5055  -14.5241    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9379  -14.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9383  -15.3389    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6522  -15.7515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3661  -15.3359    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3617  -14.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6474  -14.1038    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6433  -13.2784    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3568  -12.8600    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9259  -12.8669    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3527  -12.0346    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0662  -11.6207    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 10 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.89

><pIC50 value against TTDC00006>
5.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   17.6363   -6.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3556   -5.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3524   -4.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6343   -4.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9233   -5.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9257   -4.9109    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2093   -4.4956    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4900   -4.9092    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4915   -5.7423    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2086   -6.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6311   -3.6755    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3440   -3.2603    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9151   -3.2657    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7779   -6.1564    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7798   -6.9814    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7828   -8.6301    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4987   -8.2115    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4937   -7.3888    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0668   -8.2184    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0631   -7.3972    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3512   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6425   -7.4061    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6502   -8.2305    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3627   -8.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9399   -8.6499    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2276   -8.2443    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00006>
5.08092190762393

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2668    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0 
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 13 11  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
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 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.36451625318509

><pIC50 value against TTDC00006>
8.60205999132796

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
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    0.4677   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1822   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8966    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5336   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0  0  0  0
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 20 21  1  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
10.5228787452803

><pIC50 value against TTDC00006>
6.43062609038495

$$$$

  CDK    9/16/09,9:52

 19 22  0  0  0  0  0  0  0  0999 V2000
    7.8745  -19.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044  -19.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386  -19.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174  -20.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891  -20.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746  -21.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872  -21.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186  -21.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294  -21.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511  -21.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670  -20.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644  -21.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531  -19.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792  -21.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841  -20.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756  -20.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616  -20.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607  -21.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699  -21.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.84163750790475

><pIC50 value against TTDC00006>
7

$$$$

  CDK    9/16/09,9:52

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.5679  -15.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982  -15.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5880  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025  -17.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960  -17.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7241  -17.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0 
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.13076828026902

><pIC50 value against TTDC00006>
6.86966623150499

$$$$

  CDK    6/4/10,11:41

 30 34  0  0  0  0  0  0  0  0999 V2000
   -4.6559   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   -2.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2068    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.20065945054642

><pIC50 value against TTDC00006>
6.45593195564972

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
    8.9253   -5.9052    0.0000 C   0  0
    8.9241   -6.7334    0.0000 C   0  0
    9.6397   -7.1467    0.0000 C   0  0
   10.3569   -6.7330    0.0000 C   0  0
   10.3540   -5.9015    0.0000 C   0  0
    9.6379   -5.4919    0.0000 C   0  0
   11.0677   -5.4858    0.0000 C   0  0
   11.8272   -5.8183    0.0000 N   0  0
   11.1548   -4.6635    0.0000 S   0  0
   11.9620   -4.4886    0.0000 C   0  0
   12.3751   -5.2011    0.0000 C   0  0
   13.1942   -5.1995    0.0000 C   0  0
   13.6062   -4.4870    0.0000 C   0  0
   13.1930   -3.7746    0.0000 C   0  0
   12.3677   -3.7746    0.0000 C   0  0
    8.2085   -7.1458    0.0000 N   0  0
    7.4937   -6.7323    0.0000 C   0  0
    7.4947   -5.9065    0.0000 N   0  0
    6.7806   -5.4930    0.0000 C   0  0
    6.0641   -5.9055    0.0000 N   0  0
    6.7807   -7.1453    0.0000 C   0  0
    6.0666   -6.7365    0.0000 C   0  0
    5.4571   -7.2893    0.0000 N   0  0
    5.7944   -8.0399    0.0000 C   0  0
    6.6125   -7.9508    0.0000 N   0  0
    9.6354   -4.6669    0.0000 O   0  0
   10.3486   -4.2522    0.0000 C   0  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
  6 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00008>
5.03621217265444

><pIC50 value against TTDC00006>
5.23657200643706

$$$$

  CDK    9/16/09,9:52

 31 35  0  0  0  0  0  0  0  0999 V2000
   13.6526   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833   -1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3183   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3958   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5685   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545   -3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3970   -4.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8073   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3320   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -2.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5337   -1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588   -2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457   -2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531   -4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -4.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -3.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -5.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3 13  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00006>
7.35654732351381

$$$$

  CDK    9/16/09,9:52

 24 27  0  0  0  0  0  0  0  0999 V2000
   16.1874   -6.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5179   -6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526   -6.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305   -7.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1030   -7.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6887   -8.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1010   -9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9317   -9.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3422   -8.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8660   -8.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3822   -7.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3796   -9.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0678   -6.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952   -8.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   -8.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8921   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -8.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1779   -8.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864   -9.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4628   -9.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -8.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -9.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6039   -9.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00006>
7

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -6.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -6.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -3.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -2.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  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 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00006>
9

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDC00006>
5.73589084369419

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.3236  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -11.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0354   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7508  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516  -10.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4669  -11.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1771  -10.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4612   -9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -11.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935  -10.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4569   -8.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1691   -8.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   -8.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5930   -8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8674   -7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1585   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2993   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0552   -7.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3801   -6.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1859   -6.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6025   -6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4270   -6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8359   -6.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4142   -5.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5911   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -11.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4645  -10.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7497  -11.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3238  -12.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0378  -12.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -12.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074  -12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196   -4.6888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6090   -9.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6088   -8.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDC00006>
7.26760624017703

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    1.5347   -6.4776    0.0000 C   0  0
    1.5337   -7.3070    0.0000 C   0  0
    2.2506   -7.7243    0.0000 C   0  0
    2.9687   -7.3066    0.0000 C   0  0
    2.9664   -6.4748    0.0000 C   0  0
    2.2492   -6.0670    0.0000 C   0  0
    3.6820   -6.0600    0.0000 C   0  0
    4.4393   -6.3883    0.0000 C   0  0
    4.9886   -5.7704    0.0000 C   0  0
    4.5738   -5.0548    0.0000 N   0  0
    3.7650   -5.2326    0.0000 N   0  0
    5.8118   -5.8536    0.0000 N   0  0
    6.1532   -6.6086    0.0000 C   0  0
    5.6679   -7.2804    0.0000 O   0  0
    6.9774   -6.6068    0.0000 C   0  0
    7.3877   -7.3225    0.0000 C   0  0
    8.2112   -7.3210    0.0000 C   0  0
    8.6242   -6.6053    0.0000 C   0  0
    8.2045   -5.8895    0.0000 C   0  0
    7.3823   -5.8944    0.0000 C   0  0
    0.8216   -6.0644    0.0000 N   0  0
    0.1072   -6.4755    0.0000 S   0  0
   -0.6060   -6.0623    0.0000 C   0  0
   -0.6022   -5.2391    0.0000 C   0  0
   -1.3146   -4.8261    0.0000 C   0  0
   -2.0299   -5.2372    0.0000 C   0  0
   -2.0286   -6.0656    0.0000 C   0  0
   -1.3157   -6.4749    0.0000 C   0  0
    0.5164   -7.1860    0.0000 O   0  0
   -0.3078   -7.1860    0.0000 O   0  0
    9.4484   -6.6023    0.0000 N   0  0
    9.8606   -7.3190    0.0000 C   0  0
   10.6811   -7.3181    0.0000 C   0  0
   11.0946   -6.6046    0.0000 N   0  0
   10.6812   -5.8906    0.0000 C   0  0
    9.8544   -5.8898    0.0000 C   0  0
   11.9188   -6.6049    0.0000 C   0  0
   -1.3129   -4.0019    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDC00006>
6.36653154442041

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   -2.4954  -15.1856    0.0000 C   0  0
   -2.4966  -16.0152    0.0000 C   0  0
   -1.7800  -16.4290    0.0000 C   0  0
   -1.0616  -16.0147    0.0000 N   0  0
   -1.0645  -15.1820    0.0000 C   0  0
   -1.7818  -14.7717    0.0000 C   0  0
   -0.3497  -14.7657    0.0000 O   0  0
    0.3682  -15.1766    0.0000 C   0  0
    0.3680  -16.0013    0.0000 C   0  0
    1.0850  -16.4122    0.0000 C   0  0
    1.8008  -15.9958    0.0000 C   0  0
    1.0773  -14.7574    0.0000 C   0  0
    1.7931  -15.1647    0.0000 C   0  0
    2.5017  -14.7486    0.0000 C   0  0
    2.4956  -13.9253    0.0000 C   0  0
    1.7753  -13.5198    0.0000 C   0  0
    1.0696  -13.9383    0.0000 C   0  0
   -1.7871  -13.9474    0.0000 C   0  0
   -1.0703  -13.5324    0.0000 C   0  0
   -1.0724  -12.7059    0.0000 C   0  0
   -1.7906  -12.2937    0.0000 N   0  0
   -2.5080  -12.7138    0.0000 C   0  0
   -2.5024  -13.5389    0.0000 N   0  0
    2.5197  -16.4049    0.0000 N   0  0
    3.3004  -16.1340    0.0000 C   0  0
    3.9812  -16.6038    0.0000 N   0  0
    3.5427  -15.3394    0.0000 N   0  0
    4.3696  -15.3229    0.0000 C   0  0
    4.6359  -16.1024    0.0000 C   0  0
    5.4424  -16.2600    0.0000 C   0  0
    5.9834  -15.6393    0.0000 C   0  0
    5.7123  -14.8582    0.0000 C   0  0
    4.9065  -14.7043    0.0000 C   0  0
   -3.2271  -12.3049    0.0000 N   0  0
   -3.9407  -12.7231    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
5.86012091359876

><pIC50 value against TTDC00006>
7.72124639904717

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -3.1464   -1.2722    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4761   -1.7533    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8114   -1.2645    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0709   -0.4813    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.4861    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5897    0.1890    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4054    2.3449    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8122    1.6241    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3931    0.9147    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5634    0.9225    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1588    1.6486    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5844    2.3569    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1421    0.2132    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3171    0.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7655    0.1926    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8500    0.9710    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1854    1.4599    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5187    0.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2280    1.3178    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3093    2.1348    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3623    2.6132    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1063    2.2730    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0605    2.4760    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7316    1.9961    0.0000 C   0  0  0  0  0  0           0  0  0
 12  7  1  0     0  0
  4  6  1  0     0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
  6 15  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  2  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 20 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.01322826573375

><pIC50 value against TTDC00006>
6.29242982390206

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 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 TTDS00008>
6.72124639904717

><pIC50 value against TTDC00006>
6.55284196865778

$$$$

          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 TTDS00008>
8.92081875395237

><pIC50 value against TTDC00006>
9.22184874961636

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    1.4982    0.4104    0.0000 C   0  0
    1.4972   -0.4189    0.0000 C   0  0
    2.2140   -0.8362    0.0000 C   0  0
    2.9320   -0.4185    0.0000 C   0  0
    2.9297    0.4133    0.0000 C   0  0
    2.2125    0.8210    0.0000 C   0  0
    3.6453    0.8280    0.0000 C   0  0
    4.4026    0.4998    0.0000 C   0  0
    4.9517    1.1175    0.0000 C   0  0
    4.5370    1.8331    0.0000 N   0  0
    3.7283    1.6553    0.0000 N   0  0
    5.7750    1.0345    0.0000 N   0  0
    6.1163    0.2795    0.0000 C   0  0
    5.6310   -0.3923    0.0000 O   0  0
    6.9405    0.2814    0.0000 C   0  0
    7.3507   -0.4343    0.0000 C   0  0
    8.1741   -0.4328    0.0000 C   0  0
    8.5871    0.2829    0.0000 C   0  0
    8.1673    0.9985    0.0000 C   0  0
    7.3453    0.9936    0.0000 C   0  0
    0.7851    0.8236    0.0000 N   0  0
    0.0708    0.4126    0.0000 S   0  0
   -0.6423    0.8257    0.0000 C   0  0
   -0.6386    1.6488    0.0000 C   0  0
   -1.3508    2.0618    0.0000 C   0  0
   -2.0662    1.6509    0.0000 C   0  0
   -2.0648    0.8225    0.0000 C   0  0
   -1.3520    0.4131    0.0000 C   0  0
    0.4799   -0.2979    0.0000 O   0  0
   -0.3442   -0.2979    0.0000 O   0  0
    9.4113    0.2857    0.0000 N   0  0
    9.8233   -0.4308    0.0000 C   0  0
   10.6438   -0.4299    0.0000 C   0  0
   11.0573    0.2834    0.0000 N   0  0
   10.6439    0.9975    0.0000 C   0  0
    9.8172    0.9982    0.0000 C   0  0
   11.8814    0.2832    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00006>
6.46852108295774

$$$$

  CDK    9/16/09,9:51

 45 50  0  0  0  0  0  0  0  0999 V2000
   -0.7165   -9.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179  -10.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048  -11.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -9.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -9.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124  -10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282  -11.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437  -10.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -9.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -9.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -8.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329  -11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468  -10.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -8.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -8.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -8.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -8.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -7.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -7.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -7.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -6.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -5.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   -5.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -6.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   -7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -7.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -7.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   -6.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -5.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619  -11.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758  -10.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908  -11.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033  -10.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162  -11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216  -12.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079  -12.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887  -12.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -7.4304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -7.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -8.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 11  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 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  2  0  0  0  0 
  2 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 37 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9 10  2  0  0  0  0 
 32 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 24 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 23 45  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDC00006>
6.37059040089728

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.6444  -25.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432  -26.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581  -26.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563  -24.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716  -25.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -26.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -26.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027  -26.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980  -25.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821  -24.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284  -26.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143  -26.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298  -24.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296  -24.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777  -24.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900  -23.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020  -24.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099  -22.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882  -22.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794  -22.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201  -22.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760  -22.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7009  -21.5662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067  -21.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3622  -26.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -26.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9283  -27.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -21.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 10  5  1  0  0  0  0 
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 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
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 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDC00006>
6.63827216398241

$$$$

  CDK    9/16/09,9:52

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.9381    1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4364   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6621   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7952   -1.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
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  1  2  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
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 14 15  2  0  0  0  0 
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 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.84771165561694

><pIC50 value against TTDC00006>
6.68824613894425

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.3003   -5.8312    0.0000 C   0  0
    0.2995   -6.6614    0.0000 C   0  0
    1.0169   -7.0791    0.0000 C   0  0
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   -1.5440   -6.5402    0.0000 O   0  0
   -1.8387   -4.5915    0.0000 C   0  0
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 17 18  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDC00006>
6.76955107862173

$$$$

  Mrv0541 04051115152D          

 36 41  0  0  0  0            999 V2000
    1.8031    1.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0167    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34  1  1  0  0  0  0
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 36  6  2  0  0  0  0
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 31  8  1  0  0  0  0
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 10 26  1  0  0  0  0
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 29 11  2  0  0  0  0
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 36  1  1  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00006>
7.55284196865778

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
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 18 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00006>
8.04575749056067

$$$$

  Mrv0541 04051115152D          

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 42 41  1  0  0  0  0
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 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.37468754903833

><pIC50 value against TTDC00006>
6.93554201077308

$$$$

  CDK    9/16/09,9:50

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.8270  -22.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098  -22.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127  -21.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288  -21.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425  -22.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402  -21.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536  -21.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696  -21.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679  -22.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541  -22.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849  -21.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000  -21.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
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  1  2  2  0  0  0  0 
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 21 22  1  0  0  0  0 
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  5  1  1  0  0  0  0 
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 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  2  0  0  0  0 
 30 31  1  0  0  0  0 
  4 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
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 33 34  2  0  0  0  0 
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 16 17  2  0  0  0  0 
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 17 21  1  0  0  0  0 
 35 37  1  0  0  0  0 
  3  4  2  0  0  0  0 
 35 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00006>
6.11690664142431

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
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   13.1731  -23.5636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1684  -22.7385    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
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 11 13  2  0     0  0
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 28 29  1  0     0  0
 12 14  1  0     0  0
 14 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.89

><pIC50 value against TTDC00006>
5.76955107862173

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
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 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDC00006>
6.53760200210104

$$$$

  CDK    6/4/10,11:41

 37 42  0  0  0  0  0  0  0  0999 V2000
   11.3944  -10.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932  -10.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081  -11.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063   -9.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216  -10.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224  -10.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5377  -11.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527  -10.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480   -9.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5321   -9.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784  -11.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643  -10.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277   -8.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2400   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638   -8.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6599   -7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9382   -7.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2294   -7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3701   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260   -7.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4509   -6.2787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2567   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6733   -6.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4978   -6.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9067   -6.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4851   -5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6619   -5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495  -11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354  -10.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206  -11.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -9.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796   -8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695  -10.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170  -11.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289  -12.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360  -12.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDC00006>
6.76955107862173

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
8.02594909720712

><pIC50 value against TTDC00006>
9

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
   12.7692   -9.2840    0.0000 C   0  0
   12.7680  -10.1121    0.0000 C   0  0
   13.4836  -10.5254    0.0000 C   0  0
   14.2007  -10.1117    0.0000 N   0  0
   14.1978   -9.2803    0.0000 C   0  0
   13.4818   -8.8708    0.0000 C   0  0
   14.9115   -8.8647    0.0000 O   0  0
   15.6282   -9.2749    0.0000 C   0  0
   15.6279  -10.0984    0.0000 C   0  0
   16.3438  -10.5085    0.0000 C   0  0
   17.0584  -10.0929    0.0000 C   0  0
   16.3362   -8.8564    0.0000 C   0  0
   17.0507   -9.2631    0.0000 C   0  0
   17.7581   -8.8477    0.0000 C   0  0
   17.7522   -8.0258    0.0000 C   0  0
   17.0329   -7.6210    0.0000 C   0  0
   16.3285   -8.0387    0.0000 C   0  0
   13.4764   -8.0479    0.0000 C   0  0
   14.1920   -7.6334    0.0000 C   0  0
   14.1899   -6.8084    0.0000 C   0  0
   13.4730   -6.3968    0.0000 N   0  0
   12.7567   -6.8163    0.0000 C   0  0
   12.7623   -7.6399    0.0000 N   0  0
   17.7761  -10.5012    0.0000 N   0  0
   18.5556  -10.2307    0.0000 C   0  0
   19.2352  -10.6998    0.0000 N   0  0
   18.7974   -9.4375    0.0000 N   0  0
   19.6230   -9.4211    0.0000 C   0  0
   19.8888  -10.1992    0.0000 C   0  0
   20.6940  -10.3566    0.0000 C   0  0
   21.2340   -9.7369    0.0000 C   0  0
   20.9634   -8.9572    0.0000 C   0  0
   20.1589   -8.8034    0.0000 C   0  0
   12.0388   -6.4081    0.0000 N   0  0
   11.3264   -6.8256    0.0000 C   0  0
   10.6086   -6.4174    0.0000 C   0  0
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    9.8888   -6.0016    0.0000 C   0  0
   11.1900   -5.8264    0.0000 C   0  0
    9.1783   -6.4267    0.0000 N   0  0
    8.4658   -6.8442    0.0000 C   0  0
    9.1729   -5.6009    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 17 12  2  0
 36 37  1  0
 36 38  1  0
  8  9  2  0
 36 39  1  0
 18 19  2  0
 37 40  1  0
  4  5  1  0
 40 41  1  0
 19 20  1  0
 40 42  1  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00006>
5.78041547378575

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.0251  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7444  -12.7528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7412  -11.9217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0231  -11.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3121  -12.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3145  -11.9234    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5981  -11.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8788  -11.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8803  -12.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5974  -13.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0199  -10.6880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7328  -10.2727    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3039  -10.2781    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1668  -13.1689    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.1716  -15.6425    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.8825  -14.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4556  -15.2308    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4519  -14.4097    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7400  -14.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0314  -14.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0391  -15.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7515  -15.6447    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6164  -15.2568    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4488  -10.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1617  -10.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8778  -10.6772    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5907  -10.2619    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3138  -14.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3076  -13.1865    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6025  -14.4294    0.0000 N   0  0  0  0  0  0           0  0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  9 14  1  0     0  0
 29 30  1  0     0  0
  6  7  2  0     0  0
 22 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 15 20  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00006>
5.08092190762393

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00006>
7.32790214206428

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
    8.6111    0.3250    0.0000 C   0  0
    8.6099   -0.5023    0.0000 C   0  0
    9.3247   -0.9152    0.0000 C   0  0
    9.3229    0.7378    0.0000 C   0  0
   10.0383    0.3287    0.0000 C   0  0
   10.0391   -0.4982    0.0000 C   0  0
   10.7544   -0.9091    0.0000 N   0  0
   11.4694   -0.4944    0.0000 C   0  0
   11.4646    0.3356    0.0000 N   0  0
   10.7487    0.7428    0.0000 C   0  0
   10.7444    1.5678    0.0000 N   0  0
   11.4566    1.9841    0.0000 C   0  0
   12.1723    1.5699    0.0000 C   0  0
   12.8841    1.9855    0.0000 C   0  0
   12.8801    2.8114    0.0000 C   0  0
   12.1585    3.2199    0.0000 C   0  0
   11.4496    2.8019    0.0000 C   0  0
    7.8951   -0.9143    0.0000 O   0  0
    7.1810   -0.5012    0.0000 C   0  0
    6.4662   -0.9131    0.0000 C   0  0
    5.7509   -0.4924    0.0000 C   0  0
    5.0382   -0.9009    0.0000 C   0  0
    5.0333   -1.7262    0.0000 N   0  0
    5.7473   -2.1415    0.0000 C   0  0
    6.4662   -1.7314    0.0000 C   0  0
    4.3169   -2.1354    0.0000 C   0  0
   13.5919    3.2286    0.0000 N   0  0
   14.3091    2.8209    0.0000 C   0  0
   15.0208    3.2381    0.0000 N   0  0
   14.3145    1.9959    0.0000 O   0  0
   15.7380    2.8303    0.0000 C   0  0
   15.7402    2.0031    0.0000 C   0  0
   16.4566    1.5954    0.0000 C   0  0
   17.1693    2.0127    0.0000 C   0  0
   17.1611    2.8419    0.0000 C   0  0
   16.4442    3.2459    0.0000 C   0  0
   16.4616    0.7704    0.0000 F   0  0
  5  4  2  0
  2 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  2  3  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 23 26  1  0
  5  6  1  0
 15 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
  6  7  1  0
 29 31  1  0
 14 15  2  0
 31 32  2  0
  1  2  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 31  1  0
 17 12  1  0
 33 37  1  0
M  END

><pIC50 value against TTDS00008>
8.25963731050576

><pIC50 value against TTDC00006>
5.57186520597121

$$$$

  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 TTDS00008>
6.10237290870956

><pIC50 value against TTDC00006>
5.60554831917378

$$$$

  CDK    9/16/09,9:52

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2234   -7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -6.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393   -8.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -8.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -9.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -9.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -8.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -9.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -6.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -9.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -7.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -8.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -9.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -9.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -9.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -9.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -9.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -9.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -9.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -9.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895  -10.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755  -10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567  -10.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059  -10.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3 13  2  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00006>
7.21467016498923

$$$$

  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 TTDS00008>
8.60205999132796

><pIC50 value against TTDC00006>
5.26760624017703

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.0318  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7511  -13.3303    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7480  -12.4992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0298  -12.0905    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6812  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6787  -12.5009    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3951  -12.0855    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1145  -12.4991    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1129  -13.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3959  -13.7437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0267  -11.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7396  -10.8502    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6894  -10.8556    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8264  -13.7464    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8247  -14.5714    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8217  -16.2200    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1058  -15.8015    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1108  -14.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5376  -15.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5413  -14.9872    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2532  -14.5816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9620  -14.9961    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9541  -15.8204    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2417  -16.2222    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6646  -16.2398    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3769  -15.8343    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556  -11.2601    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8653  -11.9734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2756  -11.2566    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6795  -14.5890    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6858  -13.7640    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3908  -15.0069    0.0000 N   0  0  0  0  0  0           0  0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 12 27  1  0     0  0
 11 13  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
  9 14  1  0     0  0
 22 30  1  0     0  0
  6  7  2  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.43179827593301

><pIC50 value against TTDC00006>
5.35654732351381

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
    9.6394  -15.6853    0.0000 C   0  0
    9.6383  -16.5147    0.0000 C   0  0
   10.3549  -16.9286    0.0000 C   0  0
   11.0732  -16.5142    0.0000 N   0  0
   11.0703  -15.6816    0.0000 C   0  0
   10.3531  -15.2714    0.0000 C   0  0
   11.7850  -15.2654    0.0000 O   0  0
   12.5028  -15.6762    0.0000 C   0  0
   12.5026  -16.5009    0.0000 C   0  0
   13.2196  -16.9117    0.0000 C   0  0
   13.9353  -16.4954    0.0000 C   0  0
   13.2119  -15.2571    0.0000 C   0  0
   13.9276  -15.6644    0.0000 C   0  0
   14.6361  -15.2484    0.0000 C   0  0
   14.6301  -14.4251    0.0000 C   0  0
   13.9097  -14.0197    0.0000 C   0  0
   13.2042  -14.4381    0.0000 C   0  0
   10.3478  -14.4472    0.0000 C   0  0
   11.0645  -14.0322    0.0000 C   0  0
   11.0624  -13.2058    0.0000 C   0  0
   10.3443  -12.7937    0.0000 N   0  0
    9.6269  -13.2137    0.0000 C   0  0
    9.6325  -14.0387    0.0000 N   0  0
   14.6542  -16.9044    0.0000 N   0  0
   15.4348  -16.6335    0.0000 C   0  0
   16.1154  -17.1033    0.0000 N   0  0
   15.6769  -15.8390    0.0000 N   0  0
   16.5038  -15.8226    0.0000 C   0  0
   16.7702  -16.6020    0.0000 C   0  0
   17.5765  -16.7596    0.0000 C   0  0
   18.1174  -16.1389    0.0000 N   0  0
   17.8463  -15.3579    0.0000 C   0  0
   17.0406  -15.2040    0.0000 C   0  0
    8.9080  -12.8049    0.0000 N   0  0
    8.1944  -13.2231    0.0000 C   0  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
 11 13  1  0
 11 24  1  0
 12  8  1  0
 24 25  1  0
 25 26  1  0
  5  6  2  0
  6  1  1  0
 26 29  1  0
 28 27  1  0
 27 25  2  0
 12 13  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 22 34  1  0
  7  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
5.19667947642125

><pIC50 value against TTDC00006>
5.97183558057553

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00006>
6.53760200210104

$$$$

  CDK    9/16/09,9:52

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.0572  -11.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878  -11.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226  -11.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730  -12.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588  -13.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710  -14.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015  -14.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119  -13.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364  -13.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526  -12.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500  -14.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381  -11.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658  -13.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707  -13.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370  -12.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502  -13.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511  -13.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427  -14.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659  -14.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801  -13.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950  -14.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092  -13.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026  -13.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127  -12.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301  -13.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327  -13.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180  -14.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  3 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  4  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.2518119729938

><pIC50 value against TTDC00006>
6.69897000433602

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.1444   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5724   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877   -2.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0027   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9980   -1.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7020    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4138    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9794    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8760    1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2009    2.4921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0067    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6567    2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2351    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119    3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -2.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446   -3.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604    1.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDC00006>
6.65757731917779

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    0.3777   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766  -10.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914  -10.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -9.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -9.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057  -10.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210  -10.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361  -10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -9.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -9.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382  -10.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524  -10.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -8.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -7.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -7.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -6.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -7.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -7.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -5.8745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8901   -5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -4.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -4.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813  -10.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961  -10.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171  -10.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220  -11.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081  -12.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892  -11.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -9.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.83268266525182

><pIC50 value against TTDC00006>
7.08618614761628

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
    2.9848   -6.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -7.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -7.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -6.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -7.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -4.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -3.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -2.4499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -7.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -7.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -7.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -6.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -8.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -8.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -8.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -8.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4850   -0.8266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -5.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -3.2836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 20  1  0  0  0  0 
 20 18  1  0  0  0  0 
 15 18  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
 40 15  2  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 35  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 25 36  1  0  0  0  0 
 16 17  2  0  0  0  0 
  1 37  1  0  0  0  0 
 17 14  1  0  0  0  0 
 37 38  1  0  0  0  0 
 14 39  2  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.64781748188864

><pIC50 value against TTDC00006>
7.07058107428571

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   18.0885  -14.3892    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8776  -15.1868    0.0000 C   0  0  3  0  0  0           0  0  0
   18.6738  -14.9706    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0385  -17.6758    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0372  -18.5036    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7503  -18.9166    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7484  -17.2631    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4666  -17.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4676  -18.4994    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1837  -18.9104    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8992  -18.4951    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8941  -17.6644    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1775  -17.2571    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1728  -16.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8851  -16.0155    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4560  -16.0235    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3221  -18.9152    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3209  -19.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3174  -21.3876    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0349  -20.9716    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0329  -20.1487    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6028  -20.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6061  -20.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8983  -19.7413    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1866  -20.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1872  -20.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8957  -21.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4732  -21.3866    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7581  -20.9748    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4725  -19.7361    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7575  -20.1479    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0800  -15.3976    0.0000 C   0  0  0  0  0  0           0  0  0
  7  4  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
  1  3  1  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  8  9  1  0     0  0
 22 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
  2  1  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  9  2  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 13  8  1  0     0  0
 26 28  1  0     0  0
  3  2  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 25 30  1  0     0  0
  8  7  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
  2 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00006>
6.2518119729938

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   17.0542  -13.2991    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7735  -12.8858    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7704  -12.0546    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0522  -11.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3412  -12.8862    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3437  -12.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6273  -11.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9079  -12.0545    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9095  -12.8876    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6265  -13.2992    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0491  -10.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7620  -10.4057    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3330  -10.4111    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1960  -13.3018    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1977  -14.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2007  -15.7755    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9166  -15.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9116  -14.5341    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4848  -15.3638    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4811  -14.5426    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7692  -14.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0604  -14.5515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0682  -15.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7807  -15.7776    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3578  -15.7952    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6455  -15.3898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3429  -14.1444    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3366  -13.3195    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6315  -14.5622    0.0000 N   0  0  0  0  0  0           0  0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 11 13  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00006>
5.16749108729376

$$$$

  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 TTDS00008>
6.19382002601611

><pIC50 value against TTDC00006>
5.24412514432751

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00008>
10.6777807052661

><pIC50 value against TTDC00006>
5.42021640338319

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   14.2155  -24.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8856  -24.8074    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5504  -24.3187    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2910  -23.5354    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4660  -23.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7720  -22.8653    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9566  -20.7094    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5499  -21.4301    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9689  -22.1395    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7986  -22.1317    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2198  -22.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0448  -22.8308    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5961  -22.8615    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5119  -22.0832    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1764  -21.5943    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8430  -22.0741    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1721  -20.7693    0.0000 C   0  0  3  0  0  0           0  0  0
   16.1654  -19.9421    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9971  -20.7638    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3471  -20.7771    0.0000 F   0  0  0  0  0  0           0  0  0
   12.7775  -20.6974    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2004  -21.4036    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0216  -21.3895    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4208  -20.6700    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9929  -19.9631    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1732  -19.9806    0.0000 C   0  0  0  0  0  0           0  0  0
 12  5  1  0     0  0
  6 13  1  0     0  0
  4  6  1  0     0  0
 13 16  1  0     0  0
 15 14  1  0     0  0
 14  6  2  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  3  4  2  0     0  0
 15 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
 17 20  1  0     0  0
 10 22  1  0     0  0
 21  7  1  0     0  0
 21 22  1  0     0  0
  5  1  2  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.51427857351842

><pIC50 value against TTDC00006>
6.52287874528034

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
    0.1139    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 20 23  1  0  0  0  0
 19 22  1  0  0  0  0
 25 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 21  2  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 16 15  2  0  0  0  0
 12 11  1  0  0  0  0
 12 17  2  0  0  0  0
 16 17  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  7  3  2  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
9.22184874961636

><pIC50 value against TTDC00006>
5.69897000433602

$$$$

  SciTegic12011113442D

 34 37  0  0  0  0            999 V2000
   -0.1964   -3.7466    0.0000 C   0  0
   -0.1973   -4.5759    0.0000 C   0  0
    0.5194   -4.9932    0.0000 C   0  0
    1.2374   -4.5755    0.0000 C   0  0
    1.2352   -3.7437    0.0000 C   0  0
    0.5180   -3.3360    0.0000 C   0  0
    1.9506   -3.3290    0.0000 C   0  0
    2.7080   -3.6573    0.0000 C   0  0
    3.2572   -3.0394    0.0000 C   0  0
    2.8424   -2.3239    0.0000 N   0  0
    2.0337   -2.5017    0.0000 N   0  0
    4.0804   -3.1226    0.0000 N   0  0
    4.4217   -3.8775    0.0000 C   0  0
    3.9365   -4.5493    0.0000 O   0  0
    5.2459   -3.8757    0.0000 C   0  0
    5.6560   -4.5913    0.0000 C   0  0
    6.4795   -4.5899    0.0000 C   0  0
    6.8926   -3.8742    0.0000 C   0  0
    6.4728   -3.1585    0.0000 C   0  0
    5.6507   -3.1634    0.0000 C   0  0
   -0.9095   -3.3334    0.0000 N   0  0
   -1.6239   -3.7444    0.0000 S   0  0
   -2.3369   -3.3313    0.0000 C   0  0
   -1.2147   -4.4549    0.0000 O   0  0
   -2.0388   -4.4549    0.0000 O   0  0
    7.7166   -3.8713    0.0000 N   0  0
    8.1287   -4.5878    0.0000 C   0  0
    8.9493   -4.5870    0.0000 C   0  0
    9.3626   -3.8736    0.0000 N   0  0
    8.9494   -3.1595    0.0000 C   0  0
    8.1226   -3.1587    0.0000 C   0  0
   10.1868   -3.8738    0.0000 C   0  0
   -3.0513   -3.7423    0.0000 C   0  0
   -3.7643   -3.3291    0.0000 C   0  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 29 32  1  0
  7  8  1  0
 23 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
5.5654310959658

><pIC50 value against TTDC00006>
5.7851561519523

$$$$

  SciTegic07111214002D

 31 33  0  0  0  0            999 V2000
   -0.7514    1.2000    0.0000 C   0  0
   -0.7526    0.3727    0.0000 N   0  0
   -0.0378   -0.0402    0.0000 C   0  0
   -0.0396    1.6128    0.0000 C   0  0
    0.6758    1.2037    0.0000 N   0  0
    0.6761    0.3726    0.0000 C   0  0
    1.4665    0.1160    0.0000 N   0  0
    1.9549    0.7885    0.0000 C   0  0
    1.4660    1.4604    0.0000 C   0  0
   -1.4660    1.6124    0.0000 C   0  0
   -0.0376   -0.8652    0.0000 N   0  0
   -0.7067   -1.3470    0.0000 C   0  0
    1.9474    2.1292    0.0000 C   0  0
    2.7678    2.1287    0.0000 C   0  0
    3.0193    2.9144    0.0000 N   0  0
    2.3497    3.3965    0.0000 N   0  0
    1.6845    2.9086    0.0000 C   0  0
   -1.4941   -1.0890    0.0000 C   0  0
   -1.9817   -1.7545    0.0000 C   0  0
   -1.4995   -2.4239    0.0000 N   0  0
   -0.7138   -2.1722    0.0000 S   0  0
   -2.8067   -1.7512    0.0000 C   0  0
   -3.2220   -2.4640    0.0000 N   0  0
   -4.0470   -2.4607    0.0000 C   0  0
   -4.4624   -3.1735    0.0000 C   0  0
   -4.0542   -1.6333    0.0000 C   0  0
   -4.7667   -2.0458    0.0000 C   0  0
   -2.8124   -3.1802    0.0000 C   0  0
   -3.2278   -3.8930    0.0000 C   0  0
   -5.2874   -3.1702    0.0000 O   0  0
    2.5375   -1.2500    0.0000 Cl  0  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  3 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
  2  3  2  0
 24 27  1  0
  9 13  1  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  3  6  1  0
 25 30  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   11.5568   -9.5021    0.0000 C   0  0
   11.5556  -10.3285    0.0000 C   0  0
   12.2697  -10.7410    0.0000 C   0  0
   12.2679   -9.0898    0.0000 C   0  0
   12.9824   -9.4984    0.0000 C   0  0
   12.9873  -10.3286    0.0000 C   0  0
   13.7784  -10.5805    0.0000 N   0  0
   14.2624   -9.9060    0.0000 N   0  0
   13.7705   -9.2374    0.0000 C   0  0
   14.1762   -8.5199    0.0000 N   0  0
   10.8436  -10.7403    0.0000 C   0  0
   10.1298  -10.3260    0.0000 C   0  0
    9.4163  -10.7368    0.0000 C   0  0
    9.4152  -11.5618    0.0000 N   0  0
   10.1336  -11.9742    0.0000 C   0  0
   10.8443  -11.5611    0.0000 N   0  0
   10.1358  -12.7983    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  6  7  1  0
 15 17  1  0
M  END

><pIC50 value against TTDS00008>
6.07572071393812

><pIC50 value against TTDC00006>
6.4089353929735

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.9931  -15.8932    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6633  -16.3744    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3280  -15.8856    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0686  -15.1024    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2436  -15.1071    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5497  -14.4322    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7341  -12.2762    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3275  -12.9971    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7465  -13.7064    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5762  -13.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9808  -12.9727    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5551  -12.2643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9974  -14.4080    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8224  -14.3979    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3738  -14.4284    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2895  -13.6501    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9540  -13.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6207  -13.6410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3673  -13.3034    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4486  -12.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7772  -12.0079    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0331  -12.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1998  -12.1452    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8709  -12.6252    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9574  -11.5422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7823  -11.5290    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2061  -12.2368    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0310  -12.2236    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
  6 15  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  2  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 20 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 25  1  0     0  0
 10 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.08618614761628

><pIC50 value against TTDC00006>
6.22914798835786

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   16.9949   -4.8993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3127   -9.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3114  -10.7011    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0253  -11.1119    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0233   -9.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7425   -9.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7435  -10.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4604  -11.1058    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1767  -10.6927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1717   -9.8617    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4543   -9.4519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6014   -9.4587    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000  -11.1105    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8850  -10.6991    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8863   -9.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4497   -8.6266    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1627   -8.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8760   -8.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8616   -6.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1520   -7.3920    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5844   -7.3821    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5848   -8.2068    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2987   -8.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0080   -8.2037    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0037   -7.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2939   -6.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2898   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9987   -5.7279    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5724   -5.7348    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7084   -4.4809    0.0000 C   0  0  3  0  0  0           0  0  0
   18.5310   -4.4799    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1167   -3.7656    0.0000 C   0  0  0  0  0  0           0  0  0
 11 16  1  0     0  0
  2  3  2  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 22  1  0     0  0
  6  5  2  0     0  0
 21 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
  5  2  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 11  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2 12  1  0     0  0
 24 25  2  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
  3 13  1  0     0  0
 26 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
 28  1  1  0     0  0
  4  7  2  0     0  0
  1 30  1  0     0  0
 12 15  1  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.96

><pIC50 value against TTDC00006>
6.07572071393812

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   17.5995    0.5104    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3189    0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3158    1.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5976    2.1637    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8866    0.9232    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8891    1.7533    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1726    2.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4532    1.7549    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4549    0.9218    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1719    0.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5945    2.9887    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3074    3.4038    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8785    3.3984    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7413    0.5078    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7432   -0.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7462   -1.9660    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4620   -1.5475    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4570   -0.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0302   -1.5543    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0264   -0.7330    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3145   -0.3275    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6059   -0.7421    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6136   -1.5663    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3261   -1.9682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8883   -0.3349    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9032   -1.9857    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1909   -1.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1804   -0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
 19 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  8  9  2  0     0  0
  4  6  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  5  2  0     0  0
 21 22  2  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  4 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  5  1  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.88605664769316

><pIC50 value against TTDC00006>
5.08092190762393

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.8923   -8.0923    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -8.5733    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2271   -8.0846    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9678   -7.3014    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1427   -7.3062    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4489   -6.6312    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6334   -4.4753    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2266   -5.1961    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6457   -5.9055    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4753   -5.8977    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8799   -5.1716    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4543   -4.4633    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8965   -6.6070    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7215   -6.5968    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2730   -6.6275    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1886   -5.8491    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8532   -5.3603    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5199   -5.8400    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2666   -5.5024    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3478   -4.6854    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6763   -4.2070    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9323   -4.5473    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0990   -4.3442    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7700   -4.8241    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8553   -3.7423    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6802   -3.7291    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
  6 15  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  2  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 20 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 12 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDC00006>
6.39794000867204

$$$$

  CDK    9/16/09,9:55

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.0821   -5.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -6.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -4.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -5.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -6.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -5.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -5.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -3.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -6.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -6.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -7.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -8.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -8.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -8.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -9.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -9.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -8.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -9.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010  -10.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00006>
7.03151705144607

$$$$
