
  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
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   -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
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    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
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 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
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  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 TTDS00350>
6.29843201494407

><pIC50 value against TTDC00263>
5.80134291304558

$$$$

  SciTegic12111210002D

 37 41  0  0  0  0            999 V2000
    6.9208   -3.0042    0.0000 C   0  0
    7.5250   -2.6417    0.0000 N   0  0
    3.2167   -3.0417    0.0000 C   0  0
    5.6875   -3.0167    0.0000 C   0  0
    6.3000   -2.6542    0.0000 N   0  0
    3.8292   -2.6792    0.0000 N   0  0
    8.1417   -2.9833    0.0000 C   0  0
    0.1292   -2.0000    0.0000 N   0  0
    5.0667   -2.6667    0.0000 C   0  0
   -1.1083   -2.6917    0.0000 N   0  0
    6.9250   -3.7167    0.0000 N   0  0
    2.6000   -2.6917    0.0000 C   0  0
    4.4542   -3.0292    0.0000 C   0  0
    8.7542   -2.6125    0.0000 C   0  0
    5.6917   -3.7292    0.0000 C   0  0
    3.2250   -3.7500    0.0000 O   0  0
    9.3458   -1.5375    0.0000 N   0  0
    0.7417   -1.6417    0.0000 C   0  0
    2.6000   -1.9792    0.0000 C   0  0
    1.9875   -3.0500    0.0000 C   0  0
    5.0667   -4.0917    0.0000 C   0  0
    0.1167   -2.7167    0.0000 C   0  0
   -0.4708   -1.6417    0.0000 C   0  0
   -0.5000   -3.0542    0.0000 C   0  0
   -1.1000   -1.9792    0.0000 C   0  0
    8.1583   -3.6958    0.0000 C   0  0
    7.5458   -4.0625    0.0000 C   0  0
    1.3667   -1.9917    0.0000 C   0  0
    4.4542   -3.7417    0.0000 C   0  0
    1.9667   -1.6292    0.0000 C   0  0
    1.3750   -2.7042    0.0000 C   0  0
    8.7417   -1.9083    0.0000 C   0  0
   -1.7375   -3.0292    0.0000 C   0  0
    9.3750   -2.9625    0.0000 C   0  0
    9.9750   -1.8833    0.0000 C   0  0
    6.3042   -4.0875    0.0000 C   0  0
    9.9917   -2.5958    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  1  1  0
  6 13  1  0
  7  2  2  0
  8 18  1  0
  9  4  1  0
 10 25  1  0
 11  1  2  0
 12  3  1  0
 13  9  2  0
 14  7  1  0
 15  4  2  0
 16  3  2  0
 17 32  2  0
 18 28  1  0
 19 12  2  0
 20 12  1  0
 21 15  1  0
 22  8  1  0
 23  8  1  0
 24 22  1  0
 25 23  1  0
 26  7  1  0
 27 11  1  0
 28 31  1  0
 29 21  2  0
 30 19  1  0
 31 20  2  0
 32 14  1  0
 33 10  1  0
 34 14  2  0
 35 37  2  0
 36 15  1  0
 37 34  1  0
 27 26  2  0
 29 13  1  0
 17 35  1  0
 28 30  2  0
 24 10  1  0
M  END

><pIC50 value against TTDS00350>
8.95860731484177

><pIC50 value against TTDC00263>
6.53610701101409

$$$$

  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 TTDS00350>
6.38721614328026

><pIC50 value against TTDC00263>
7.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   16.5122   -8.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5109   -9.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2239  -10.1367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9432   -9.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9400   -8.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2219   -8.4834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2179   -7.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2225  -10.9617    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9362  -11.3754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9349  -12.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2206  -12.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2188  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9332  -13.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6507  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6488  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5035  -13.8429    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7850  -14.2496    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9121  -14.5596    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0953  -13.1260    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7973   -8.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7982   -7.6546    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0870   -8.8933    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3691   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0832   -7.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0849   -6.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3732   -6.0126    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6583   -6.4267    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6602   -7.2466    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9431   -6.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2295   -6.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5143   -6.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8011   -6.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8022   -7.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5225   -7.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2328   -7.2484    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0894   -7.6665    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3739   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6628   -7.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -8.4907    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3768   -8.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0940   -8.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9465   -8.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6515  -10.9640    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 33 36  1  0     0  0
  1 20  1  0     0  0
 39 42  1  0     0  0
  9 10  1  0     0  0
  9 43  2  0     0  0
M  END

><pIC50 value against TTDS00350>
8.69897000433602

><pIC50 value against TTDC00263>
7.39794000867204

$$$$

  SciTegic01161211223D

 27 29  0  0  0  0            999 V2000
    7.1384   -1.4221    0.0000 C   0  0
    7.1372   -2.2503    0.0000 C   0  0
    7.8528   -2.6634    0.0000 C   0  0
    7.8510   -1.0089    0.0000 C   0  0
    8.5669   -1.4185    0.0000 C   0  0
    8.5677   -2.2461    0.0000 C   0  0
    9.2837   -2.6574    0.0000 N   0  0
    9.9946   -1.4115    0.0000 O   0  0
    9.2781   -1.0039    0.0000 C   0  0
    9.2737   -0.1782    0.0000 N   0  0
    9.9866    0.2385    0.0000 C   0  0
   10.6993   -0.1741    0.0000 C   0  0
   11.4117    0.2419    0.0000 C   0  0
   11.4078    1.0686    0.0000 C   0  0
   10.6855    1.4774    0.0000 C   0  0
    9.9760    1.0592    0.0000 C   0  0
    9.2854   -3.4832    0.0000 C   0  0
   10.0014   -3.8946    0.0000 C   0  0
    9.9997   -4.7179    0.0000 C   0  0
   10.7149   -5.1292    0.0000 C   0  0
   11.4301   -4.7148    0.0000 N   0  0
   11.4257   -3.8847    0.0000 C   0  0
   10.7100   -3.4772    0.0000 C   0  0
   10.6782    2.3032    0.0000 C   0  0
   10.6722    3.1321    0.0000 F   0  0
    9.8524    2.2966    0.0000 F   0  0
   11.5039    2.3067    0.0000 F   0  0
  3  6  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  5  4  2  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  2  3  1  0
 15 24  1  0
 11 12  2  0
 24 25  1  0
  5  6  1  0
 24 26  1  0
 12 13  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00350>
5.54975089168064

><pIC50 value against TTDC00263>
6.42021640338319

$$$$

  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
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  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 TTDS00350>
9.09691001300806

><pIC50 value against TTDC00263>
8.13076828026902

$$$$

          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
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    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 TTDS00350>
7.52287874528034

><pIC50 value against TTDC00263>
8.50445566245355

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
    0.2924    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    5.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    4.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    2.1808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2293   -1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3787   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -1.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -2.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5414   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -2.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -2.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -2.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  6  5  1  0  0  0  0
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 13  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  2  0  0  0  0
M  END

><pIC50 value against TTDS00350>
7.69897000433602

><pIC50 value against TTDC00263>
6.16941133131486

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   -2.6264  -22.7125    0.0000 C   0  0
   -2.6276  -23.5398    0.0000 C   0  0
   -1.9128  -23.9527    0.0000 C   0  0
   -1.1963  -23.5394    0.0000 C   0  0
   -1.1992  -22.7088    0.0000 C   0  0
   -1.9146  -22.2997    0.0000 C   0  0
   -0.4812  -23.9507    0.0000 N   0  0
    0.2326  -23.5371    0.0000 C   0  0
    0.9444  -23.9489    0.0000 N   0  0
    0.9367  -22.2989    0.0000 N   0  0
    0.2263  -22.7142    0.0000 C   0  0
    1.6569  -22.7101    0.0000 C   0  0
    1.6558  -23.5357    0.0000 C   0  0
    2.3690  -23.9476    0.0000 C   0  0
    3.0839  -23.5351    0.0000 C   0  0
    3.0810  -22.7064    0.0000 C   0  0
    2.3671  -22.2982    0.0000 C   0  0
    3.7938  -22.2912    0.0000 O   0  0
    4.5099  -22.7009    0.0000 C   0  0
    4.5087  -23.5261    0.0000 C   0  0
    5.2239  -23.9358    0.0000 C   0  0
    5.9378  -23.5205    0.0000 N   0  0
    5.9320  -22.6912    0.0000 C   0  0
    5.2162  -22.2853    0.0000 C   0  0
    6.6434  -22.2735    0.0000 C   0  0
    7.3609  -22.6807    0.0000 N   0  0
    6.6373  -21.4485    0.0000 O   0  0
    7.3669  -23.5057    0.0000 C   0  0
   -3.3424  -23.9518    0.0000 C   0  0
   -4.0565  -23.5387    0.0000 C   0  0
   -3.3430  -24.7768    0.0000 C   0  0
   -4.0625  -24.3583    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDC00263>
6

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
    9.1236  -12.4916    0.0000 C   0  0
    9.1224  -13.3190    0.0000 C   0  0
    9.8372  -13.7319    0.0000 C   0  0
   10.5537  -13.3185    0.0000 C   0  0
   10.5508  -12.4880    0.0000 C   0  0
    9.8354  -12.0789    0.0000 C   0  0
   11.2688  -13.7299    0.0000 N   0  0
   11.9826  -13.3163    0.0000 C   0  0
   12.6944  -13.7281    0.0000 N   0  0
   12.6867  -12.0781    0.0000 C   0  0
   11.9763  -12.4934    0.0000 N   0  0
   13.4069  -12.4893    0.0000 C   0  0
   13.4058  -13.3148    0.0000 C   0  0
   14.1190  -13.7268    0.0000 C   0  0
   14.8339  -13.3143    0.0000 C   0  0
   14.8310  -12.4856    0.0000 C   0  0
   14.1171  -12.0774    0.0000 C   0  0
   15.5438  -12.0703    0.0000 O   0  0
   16.2599  -12.4801    0.0000 C   0  0
   16.2587  -13.3053    0.0000 C   0  0
   16.9739  -13.7149    0.0000 C   0  0
   17.6878  -13.2996    0.0000 N   0  0
   17.6820  -12.4704    0.0000 C   0  0
   16.9662  -12.0644    0.0000 C   0  0
   18.3934  -12.0526    0.0000 C   0  0
   19.1109  -12.4599    0.0000 N   0  0
   18.3873  -11.2277    0.0000 O   0  0
   19.1169  -13.2849    0.0000 C   0  0
    8.4076  -13.7309    0.0000 C   0  0
    7.6935  -13.3179    0.0000 C   0  0
    8.4070  -14.5559    0.0000 C   0  0
    7.6875  -14.1375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDC00263>
6

$$$$

  CDK    9/16/09,9:50

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.9750  -18.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750  -19.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -19.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -18.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -18.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -19.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654  -19.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798  -18.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653  -18.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105  -20.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036  -20.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487  -21.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -17.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036  -21.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493  -22.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584  -22.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114  -22.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -21.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485  -16.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352  -17.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213  -16.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208  -16.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403  -15.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513  -16.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069  -15.6281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042  -15.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095  -16.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036  -20.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101  -21.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
8.44611697335613

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

  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 TTDS00350>
7.09691001300806

><pIC50 value against TTDC00263>
7.72124639904717

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   10.9902  -22.0916    0.0000 C   0  0
   10.9891  -22.9190    0.0000 C   0  0
   11.7039  -23.3319    0.0000 C   0  0
   12.4203  -22.9185    0.0000 C   0  0
   12.4175  -22.0880    0.0000 C   0  0
   11.7021  -21.6789    0.0000 C   0  0
   13.1355  -23.3299    0.0000 N   0  0
   13.8493  -22.9163    0.0000 C   0  0
   14.5610  -23.3281    0.0000 N   0  0
   14.5534  -21.6781    0.0000 C   0  0
   13.8430  -22.0934    0.0000 C   0  0
   15.2735  -22.0893    0.0000 C   0  0
   15.2724  -22.9148    0.0000 C   0  0
   15.9857  -23.3268    0.0000 C   0  0
   16.7005  -22.9143    0.0000 C   0  0
   16.6976  -22.0856    0.0000 C   0  0
   15.9838  -21.6774    0.0000 C   0  0
   17.4105  -21.6703    0.0000 O   0  0
   18.1266  -22.0801    0.0000 C   0  0
   18.1254  -22.9053    0.0000 C   0  0
   18.8406  -23.3149    0.0000 C   0  0
   19.5545  -22.8996    0.0000 N   0  0
   19.5486  -22.0704    0.0000 C   0  0
   18.8329  -21.6644    0.0000 C   0  0
   20.2600  -21.6526    0.0000 C   0  0
   20.9775  -22.0599    0.0000 N   0  0
   20.2540  -20.8277    0.0000 O   0  0
   20.9836  -22.8849    0.0000 C   0  0
   10.2743  -23.3309    0.0000 C   0  0
    9.5601  -22.9179    0.0000 C   0  0
   10.2736  -24.1559    0.0000 C   0  0
    9.5542  -23.7375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDC00263>
6

$$$$

          11280715342D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
5.27327279097343

><pIC50 value against TTDC00263>
7.00436480540245

$$$$
