
          05080814042D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -4.7431    0.1584    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7443   -0.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0294   -1.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3130   -0.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3159    0.1620    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0312    0.5711    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6029    0.5772    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8869    0.1674    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6061    1.4022    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8931    1.8174    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1783    1.4019    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1896    3.0481    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8990    2.6351    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4702    1.8174    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3138    1.5608    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8002    2.2272    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3166    2.8956    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2083    1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3126    2.8737    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5979   -1.0799    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5966   -1.9049    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8815   -2.3163    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8848   -3.1386    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1705   -3.5499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4557   -3.1362    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4597   -2.3069    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1745   -1.8994    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2523   -1.8868    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9646   -1.4707    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
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 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 14 15  2  0     0  0
 29 30  3  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.43179827593301

><pIC50 value against TTDS00346>
6.95860731484177

$$$$

          05080814042D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    3.9736   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9724   -9.3523    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6872   -9.7652    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4037   -9.3519    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4008   -8.5213    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6854   -8.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1137   -8.1061    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8297   -8.5159    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1106   -7.2811    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8235   -6.8660    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5384   -7.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5271   -5.6353    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8176   -6.0483    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2481   -6.0410    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2464   -6.8660    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0305   -7.1225    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5168   -6.4561    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0332   -5.7878    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9250   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0293   -5.8096    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1188   -9.7632    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.9651   -9.7492    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3983  -10.5669    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1148  -10.9757    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8272  -10.5596    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5437  -10.9684    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5437  -11.7925    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2562  -12.2012    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9710  -11.7886    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9687  -10.9627    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2517  -10.5493    0.0000 C   0  0  0  0  0  0           0  0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 35 40  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.34678748622466

><pIC50 value against TTDS00346>
5.16557929631847

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
    1.6387   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0322    0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    2.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3509    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5643   -3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6639   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
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 13  8  2  0  0  0  0
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 17 16  1  0  0  0  0
 26 16  1  0  0  0  0
 17 25  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 27 33  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00270>
6.2518119729938

><pIC50 value against TTDS00346>
6.26760624017703

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   11.5527  -16.1166    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5516  -16.9440    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2664  -17.3569    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9828  -16.9435    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9800  -16.1130    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2646  -15.7039    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6929  -15.6978    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4089  -16.1076    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6898  -14.8728    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4027  -14.4576    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1175  -14.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1063  -13.2269    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3968  -13.6399    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8273  -13.6327    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8256  -14.4576    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6097  -14.7142    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0960  -14.0478    0.0000 C   0  0  3  0  0  0           0  0  0
   16.6124  -13.3794    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5042  -14.7583    0.0000 F   0  0  0  0  0  0           0  0  0
   17.6085  -13.4013    0.0000 F   0  0  0  0  0  0           0  0  0
   13.6980  -17.3549    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6992  -18.1799    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4144  -18.5913    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4110  -19.4136    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1253  -19.8249    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8401  -19.4112    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8361  -18.5819    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1213  -18.1744    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5485  -18.1658    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5443  -17.3408    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2567  -16.9247    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9732  -17.3335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6856  -16.9174    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.88605664769316

><pIC50 value against TTDS00346>
6.98296666070122

$$$$

          05080814042D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -5.7639   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7651   -9.1898    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0503   -9.6027    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3338   -9.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3367   -8.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0521   -7.9497    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6238   -7.9436    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9078   -8.3534    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6269   -7.1186    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9140   -6.7035    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1991   -7.1189    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2104   -5.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9199   -5.8858    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4894   -5.8785    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4911   -6.7035    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7070   -6.9600    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2207   -6.2936    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7043   -5.6253    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -7.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2918   -5.6471    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6187   -9.6007    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6174  -10.4257    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9023  -10.8371    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9057  -11.6594    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1914  -12.0707    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4766  -11.6570    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4805  -10.8278    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1954  -10.4202    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7682  -10.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0516  -10.8205    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7724   -9.5867    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6608  -10.4044    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3773  -10.8132    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0897  -10.3971    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8062  -10.8059    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8105  -11.6309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5186  -10.3898    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2352  -10.7986    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5270  -12.0398    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 35 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 18 14  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.3767507096021

><pIC50 value against TTDS00346>
6.75696195131371

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.2402  -16.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2391  -16.9398    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9539  -17.3527    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6703  -16.9394    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6675  -16.1088    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9521  -15.6997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3804  -15.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0964  -16.1034    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3773  -14.8686    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0902  -14.4535    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8050  -14.8689    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7938  -13.2228    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0843  -13.6358    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5148  -13.6285    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5131  -14.4535    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2972  -14.7100    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7835  -14.0436    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2999  -13.3753    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1917  -14.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2960  -13.3971    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3855  -17.3507    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3867  -18.1757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1019  -18.5871    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0985  -19.4094    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8128  -19.8207    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5276  -19.4070    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5236  -18.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8088  -18.1702    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2360  -18.1616    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9526  -18.5705    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.52287874528034

><pIC50 value against TTDS00346>
7

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00270>
7.60205999132796

><pIC50 value against TTDS00346>
7.82390874094432

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -2.6622  -19.8281    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9585  -20.2479    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6654  -18.9830    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9649  -18.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2626  -18.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2740  -17.2971    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9709  -17.7202    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6570  -21.5257    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6556  -22.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9530  -22.7922    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9564  -23.6346    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2546  -24.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5564  -23.6321    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5605  -22.7827    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2587  -22.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5722  -17.7088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5713  -18.5578    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1304  -18.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8360  -18.5563    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8352  -17.7072    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1288  -17.2811    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5281  -18.1273    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8437  -16.8622    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5336  -18.9791    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8280  -19.3993    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3543  -21.1104    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3584  -20.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1012  -19.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8406  -20.2631    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8323  -21.1232    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0888  -21.5423    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 26  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  1  2  2  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
 20 23  1  0     0  0
  4  5  2  0     0  0
 19 24  1  0     0  0
 10 11  2  0     0  0
 19 25  1  0     0  0
  5 17  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27  1  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
 28 29  2  0     0  0
 16  6  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.72124639904717

><pIC50 value against TTDS00346>
7.39794000867204

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.0527    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0516   -0.6273    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7664   -1.0402    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4828   -0.6269    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4800    0.2037    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7646    0.6128    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1929    0.6189    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9089    0.2091    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1898    1.4439    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9027    1.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6175    1.4436    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6063    3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8968    2.6767    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3273    2.6840    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3256    1.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1097    1.6025    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5960    2.2689    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1124    2.9372    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0042    1.5583    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1085    2.9154    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1980   -1.0382    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1992   -1.8632    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9144   -2.2746    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9110   -3.0969    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6253   -3.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3401   -3.0945    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3361   -2.2653    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6213   -1.8577    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0485   -1.8491    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7651   -2.2580    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0443   -1.0242    0.0000 S   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDS00270>
7.56863623584101

><pIC50 value against TTDS00346>
7

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -5.5181  -23.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5193  -24.7857    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8044  -25.1985    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0880  -24.7852    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0909  -23.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8062  -23.5455    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3779  -23.5395    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6619  -23.9493    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3811  -22.7145    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6681  -22.2993    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9533  -22.7147    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9646  -21.0686    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6740  -21.4816    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2435  -21.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2452  -22.2993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4612  -22.5559    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0252  -21.8894    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4584  -21.2211    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4333  -22.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5376  -21.2429    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3729  -25.1966    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3716  -26.0216    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6565  -26.4329    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6598  -27.2553    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9455  -27.6666    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2307  -27.2529    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2347  -26.4236    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9495  -26.0161    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5223  -26.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1942  -26.4163    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5265  -25.1825    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9066  -26.0002    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6232  -26.4090    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3355  -25.9929    0.0000 O   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.74472749489669

><pIC50 value against TTDS00346>
6.40120949323688

$$$$

          05080814042D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   12.7527   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7516   -7.4273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4664   -7.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1828   -7.4269    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1800   -6.5963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4646   -6.1872    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8929   -6.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6089   -6.5909    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8898   -5.3561    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6027   -4.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3175   -5.3564    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3063   -3.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5968   -4.1233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0273   -4.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0256   -4.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8097   -5.1975    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2960   -4.5311    0.0000 C   0  0  3  0  0  0           0  0  0
   17.8124   -3.8628    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7042   -5.2417    0.0000 F   0  0  0  0  0  0           0  0  0
   18.8085   -3.8846    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8980   -7.8382    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8992   -8.6632    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6144   -9.0746    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6110   -9.8969    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3253  -10.3082    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0401   -9.8945    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0361   -9.0653    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3213   -8.6577    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7485   -8.6491    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7443   -7.8242    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0277   -7.4153    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4567   -7.4080    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1732   -7.8169    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1723   -8.6428    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8880   -9.0515    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6013   -8.6353    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5945   -7.8061    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8782   -7.4011    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 15 16  1  0     0  0
 35 36  2  0     0  0
 16 17  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.06048074738138

><pIC50 value against TTDS00346>
7.4089353929735

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.5027   -0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5016   -1.2982    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2164   -1.7110    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9328   -1.2977    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9300   -0.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2146   -0.0580    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6429   -0.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3589   -0.4618    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6398    0.7730    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3527    1.1882    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0675    0.7728    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0563    2.4189    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3468    2.0059    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7773    2.0132    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7756    1.1882    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5597    0.9316    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0460    1.5981    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5624    2.2664    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4542    0.8875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5585    2.2446    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6480   -1.7091    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6492   -2.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3644   -2.9454    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3610   -3.7678    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0753   -4.1791    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7901   -3.7654    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7861   -2.9361    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0713   -2.5286    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4985   -2.5200    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2151   -2.9288    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4943   -1.6950    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9274   -2.5127    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6440   -2.9215    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.60205999132796

><pIC50 value against TTDS00346>
6.47755576649368

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -5.6139  -23.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6151  -24.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9003  -24.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1838  -24.1269    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1867  -23.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9021  -22.8872    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4738  -22.8811    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7578  -23.2909    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4769  -22.0561    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7640  -21.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0491  -22.0564    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0604  -20.4103    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7699  -20.8233    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3394  -20.8160    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3411  -21.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5570  -21.8975    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0707  -21.2311    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5543  -20.5628    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375  -21.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4418  -20.5846    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4687  -24.5382    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4674  -25.3632    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7523  -25.7746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7557  -26.5969    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0414  -27.0082    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3266  -26.5945    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3305  -25.7653    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0454  -25.3577    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6182  -25.3491    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6224  -24.5242    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0900  -24.1080    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8066  -24.5169    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.09691001300806

><pIC50 value against TTDS00346>
6.95078197732982

$$$$

          05080814042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    4.6819    0.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6807   -0.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3956   -1.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1120   -0.7310    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1091    0.0995    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3938    0.5086    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8221    0.5147    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5381    0.1049    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8189    1.3397    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5319    1.7549    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2467    1.3394    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2354    2.9856    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5260    2.5726    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9565    2.5798    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9548    1.7549    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7388    1.4983    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2252    2.1647    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7416    2.8331    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6333    1.4542    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7376    2.8112    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8271   -1.1424    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8284   -1.9674    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5435   -2.3788    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5402   -3.2011    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2545   -3.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9693   -3.1987    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9653   -2.3694    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2505   -1.9619    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6777   -1.9533    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6735   -1.1283    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3858   -0.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1024   -1.1210    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8148   -0.7049    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5663   -1.0391    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1152   -0.4232    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6990    0.2893    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8930    0.1135    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.69897000433602

><pIC50 value against TTDS00346>
6.99567862621736

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.7194  -23.6541    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7182  -24.4815    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4331  -24.8944    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1495  -24.4810    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1466  -23.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4313  -23.2414    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8596  -23.2353    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5756  -23.6451    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8564  -22.4103    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5694  -21.9951    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2842  -22.4106    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2729  -20.7644    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5635  -21.1774    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9940  -21.1702    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9923  -21.9951    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7763  -22.2517    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2627  -21.5853    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7791  -20.9169    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6708  -22.2958    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7751  -20.9388    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8646  -24.8924    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8659  -25.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5810  -26.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5777  -26.9511    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2920  -27.3624    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0068  -26.9487    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0028  -26.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2880  -25.7119    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7152  -25.7033    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7110  -24.8783    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4233  -24.4622    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1399  -24.8710    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8522  -24.4549    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5688  -24.8638    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.92081875395237

><pIC50 value against TTDS00346>
6.80687540164554

$$$$

  SciTegic01161211253D

 34 37  0  0  0  0            999 V2000
   -4.7848  -23.9708    0.0000 C   0  0
   -4.7859  -24.7982    0.0000 C   0  0
   -4.0711  -25.2110    0.0000 C   0  0
   -4.0729  -23.5580    0.0000 C   0  0
   -3.3575  -23.9672    0.0000 C   0  0
   -3.3573  -24.7982    0.0000 C   0  0
   -2.5668  -25.0548    0.0000 N   0  0
   -2.0785  -24.3823    0.0000 C   0  0
   -2.5672  -23.7102    0.0000 N   0  0
   -1.2535  -24.3820    0.0000 O   0  0
   -4.0754  -22.7330    0.0000 O   0  0
   -3.3621  -22.3184    0.0000 C   0  0
   -2.6450  -22.7332    0.0000 C   0  0
   -1.9322  -22.3193    0.0000 C   0  0
   -1.9342  -21.4934    0.0000 C   0  0
   -2.6550  -21.0832    0.0000 C   0  0
   -3.3648  -21.4995    0.0000 C   0  0
   -1.2167  -22.7300    0.0000 N   0  0
   -0.5033  -22.3157    0.0000 C   0  0
    0.2122  -22.7264    0.0000 C   0  0
   -0.5053  -21.4907    0.0000 O   0  0
    0.2118  -23.5511    0.0000 C   0  0
    0.9264  -23.9617    0.0000 C   0  0
    1.6409  -23.5474    0.0000 C   0  0
    1.6361  -22.7181    0.0000 C   0  0
    0.9209  -22.3112    0.0000 C   0  0
    2.3481  -22.3013    0.0000 O   0  0
    3.0651  -22.7095    0.0000 C   0  0
    3.7770  -22.2927    0.0000 F   0  0
    3.0700  -23.5345    0.0000 F   0  0
    3.7750  -23.1208    0.0000 F   0  0
   -1.2215  -21.0778    0.0000 F   0  0
   -4.0813  -21.0906    0.0000 F   0  0
   -2.6603  -20.2582    0.0000 F   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  2  0
  5  6  1  0
 22 23  1  0
  4 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 20  1  0
  2  3  1  0
 25 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  1  0
  1  2  2  0
 28 31  1  0
 14 15  2  0
 15 32  1  0
  5  4  2  0
 17 33  1  0
 15 16  1  0
 16 34  1  0
M  END

><pIC50 value against TTDS00270>
6.66554624884907

><pIC50 value against TTDS00346>
7.3767507096021

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   12.6069   -0.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6057   -0.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -1.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0370   -0.9185    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0341   -0.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3188    0.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7471    0.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4631   -0.0826    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7439    1.1522    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4569    1.5674    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1717    1.1519    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1604    2.7981    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4510    2.3851    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8815    2.3923    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8798    1.5674    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6638    1.3108    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1502    1.9772    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6666    2.6456    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5583    1.2667    0.0000 F   0  0  0  0  0  0           0  0  0
   18.6626    2.6237    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7521   -1.3299    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7534   -2.1549    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4685   -2.5663    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4652   -3.3886    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1795   -3.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8943   -3.3862    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8903   -2.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1755   -2.1494    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5996   -2.1405    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3549   -2.4722    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9038   -1.8563    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4877   -1.1439    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6816   -1.3196    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 29 30  1  0     0  0
 13 10  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.14266750356873

><pIC50 value against TTDS00346>
6.8153085691824

$$$$

          05080814042D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    3.3611  -15.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3599  -16.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0747  -16.9277    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7912  -16.5144    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7883  -15.6838    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0729  -15.2747    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5012  -15.2686    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2172  -15.6784    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4981  -14.4436    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2110  -14.0285    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9259  -14.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9146  -12.7978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2051  -13.2108    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6356  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6339  -14.0285    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4180  -14.2850    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9043  -13.6186    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4207  -12.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125  -14.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4168  -12.9721    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5063  -16.9257    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5076  -17.7507    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2227  -18.1621    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2193  -18.9844    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9336  -19.3957    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6484  -18.9820    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6445  -18.1528    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9296  -17.7452    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3568  -17.7366    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3526  -16.9117    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6361  -16.5028    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0650  -16.4955    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7816  -16.9044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4939  -16.4882    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2083  -16.9016    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9202  -16.4862    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9164  -15.6603    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1948  -15.2516    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4859  -15.6694    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 15 16  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 18 14  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.31875876262441

><pIC50 value against TTDS00346>
6.6345120151091

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -5.0598   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0609   -8.3148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3461   -8.7277    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6297   -8.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6325   -7.4838    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3479   -7.0747    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9196   -7.0686    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2036   -7.4784    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9227   -6.2436    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2098   -5.8285    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4950   -6.2439    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5062   -4.5978    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2157   -5.0108    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7852   -5.0035    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7869   -5.8285    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0028   -6.0850    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4835   -5.4186    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0001   -4.7503    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -6.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9960   -4.7721    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9145   -8.7257    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9133   -9.5507    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1981   -9.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2015  -10.7844    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4872  -11.1957    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7724  -10.7820    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7764   -9.9528    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4912   -9.5452    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0640   -9.5366    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0682   -8.7117    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7848   -8.3028    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6442   -8.2955    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3607   -8.7044    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.30102999566398

><pIC50 value against TTDS00346>
7.61978875828839

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.6179  -19.9561    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3339  -20.3659    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6148  -19.1311    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3277  -18.7160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0425  -19.1314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0313  -17.4853    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3218  -17.8983    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7523  -17.8910    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7506  -18.7160    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5347  -18.9725    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0210  -18.3061    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5374  -17.6378    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292  -19.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5335  -17.6596    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6230  -21.6132    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6242  -22.4382    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3394  -22.8496    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3360  -23.6719    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0503  -24.0832    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7651  -23.6695    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7611  -22.8403    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0463  -22.4327    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9089  -21.2078    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9050  -20.3713    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1797  -19.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4580  -20.3807    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4660  -21.2203    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1918  -21.6295    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4772  -22.4220    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4730  -21.5927    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1975  -22.8330    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2017  -23.6622    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
 24  1  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 11 13  1  0     0  0
 21 29  1  0     0  0
  8  6  1  0     0  0
 29 30  2  0     0  0
 11 14  1  0     0  0
 29 31  1  0     0  0
  1  3  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.30102999566398

><pIC50 value against TTDS00346>
7.34678748622466

$$$$

          05080814042D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   -5.6556  -14.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6568  -15.7982    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9419  -16.2110    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2255  -15.7977    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2284  -14.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9437  -14.5580    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5154  -14.5520    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7994  -14.9618    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5186  -13.7270    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8056  -13.3118    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0908  -13.7272    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1021  -12.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8115  -12.4941    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3810  -12.4868    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3827  -13.3118    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5987  -13.5684    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1123  -12.9019    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5959  -12.2336    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2958  -13.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4001  -12.2554    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.5104  -16.2091    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5091  -17.0341    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7940  -17.4454    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7973  -18.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0830  -18.6791    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3682  -18.2654    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3722  -17.4361    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0870  -17.0286    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6598  -17.0200    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6640  -16.1950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3806  -15.7861    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0483  -15.7789    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7649  -16.1877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7639  -17.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1861  -16.1769    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4698  -15.7719    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1930  -17.0062    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4810  -17.4235    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6578  -18.2297    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792  -18.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8099  -17.5544    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  2  0     0  0
 34 38  1  0     0  0
 37 35  1  0     0  0
 15 16  1  0     0  0
 35 36  2  0     0  0
 36 33  1  0     0  0
 37 38  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
M  END

><pIC50 value against TTDS00270>
6.61978875828839

><pIC50 value against TTDS00346>
7.19382002601611

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.4595    0.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1652   -0.4145    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4563    0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1588    1.2807    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8632    0.8539    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8517    2.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1528    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4647   -1.6960    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4660   -2.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1708   -2.9663    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1674   -3.8112    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8713   -4.2337    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5715   -3.8087    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5673   -2.9567    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8672   -2.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7621   -1.2776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7612   -0.4200    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9797   -0.1559    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4977   -0.8501    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9811   -1.5433    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5556    2.1322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5566    1.2807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2604    0.8580    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9680    1.2822    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9672    2.1338    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2587    2.5612    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6622    1.7124    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9758    2.9813    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6677    0.8581    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9600    0.4367    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7168   -2.3487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3111   -4.2227    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0395   -3.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7791   -4.2031    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0282   -2.9415    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7904   -5.0507    0.0000 C   0  0  0  0  0  0           0  0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  1  0     0  0
 17  1  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 24 29  1  0     0  0
 21  6  1  0     0  0
 24 30  1  0     0  0
 13 14  1  0     0  0
 20 31  1  0     0  0
  1  3  1  0     0  0
 13 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 15 10  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 33 35  2  0     0  0
  6  7  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.92081875395237

><pIC50 value against TTDS00346>
6.71896663275227

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5861   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5849   -9.1773    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2997   -9.5902    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0162   -9.1769    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0133   -8.3463    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2979   -7.9372    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7262   -7.9311    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4422   -8.3409    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7231   -7.1061    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4360   -6.6910    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1509   -7.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1396   -5.4603    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4301   -5.8733    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8606   -5.8660    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8589   -6.6910    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6430   -6.9475    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1293   -6.2811    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6457   -5.6128    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5375   -6.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6418   -5.6346    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7313   -9.5882    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7326  -10.4132    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4477  -10.8246    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4443  -11.6469    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1586  -12.0582    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8734  -11.6445    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8695  -10.8153    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1546  -10.4077    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5818  -10.3991    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2984  -10.8080    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.52287874528034

><pIC50 value against TTDS00346>
7.58502665202918

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.7027   -7.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7016   -8.0732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4164   -8.4860    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1328   -8.0727    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1300   -7.2422    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4146   -6.8330    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8429   -6.8270    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5589   -7.2368    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8398   -6.0020    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5527   -5.5868    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2675   -6.0022    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2563   -4.3561    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5468   -4.7691    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9773   -4.7618    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9756   -5.5868    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7597   -5.8434    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2460   -5.1769    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7624   -4.5086    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542   -5.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7585   -4.5304    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8480   -8.4841    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8492   -9.3091    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5644   -9.7204    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5610  -10.5428    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2753  -10.9541    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9901  -10.5404    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9861   -9.7111    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2713   -9.3036    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6985   -9.2950    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6943   -8.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9777   -8.0611    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4067   -8.0539    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1232   -8.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8356   -8.0466    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.15490195998574

><pIC50 value against TTDS00346>
7.04575749056067

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   11.4361  -23.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4349  -24.1482    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1497  -24.5610    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8662  -24.1477    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8633  -23.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1479  -22.9080    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5762  -22.9020    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2922  -23.3118    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5731  -22.0770    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2860  -21.6618    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0009  -22.0772    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9896  -20.4311    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2801  -20.8441    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7106  -20.8368    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7089  -21.6618    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4930  -21.9184    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9793  -21.2519    0.0000 C   0  0  3  0  0  0           0  0  0
   16.4957  -20.5836    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3875  -21.9625    0.0000 F   0  0  0  0  0  0           0  0  0
   17.4918  -20.6054    0.0000 F   0  0  0  0  0  0           0  0  0
   13.5813  -24.5591    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5826  -25.3841    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2977  -25.7954    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2943  -26.6178    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0086  -27.0291    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7234  -26.6154    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7195  -25.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0046  -25.3786    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4318  -25.3700    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4276  -24.5450    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1400  -24.1289    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8566  -24.5377    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5689  -24.1216    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.04575749056067

><pIC50 value against TTDS00346>
6.84771165561694

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.9236  -23.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9224  -24.8148    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6372  -25.2277    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3537  -24.8144    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3508  -23.9838    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6354  -23.5747    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0637  -23.5686    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7797  -23.9784    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0606  -22.7436    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7735  -22.3285    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4884  -22.7439    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4771  -21.0978    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7676  -21.5108    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1981  -21.5035    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1964  -22.3285    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9805  -22.5850    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4668  -21.9186    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9832  -21.2503    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8750  -22.6292    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9793  -21.2721    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0688  -25.2257    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0701  -26.0507    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7852  -26.4621    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7818  -27.2844    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4961  -27.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2109  -27.2820    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2070  -26.4528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4921  -26.0452    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9193  -26.0366    0.0000 N   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00270>
9

><pIC50 value against TTDS00346>
6.56224943717961

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -5.3139   -7.9916    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3151   -8.8190    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6003   -9.2319    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8838   -8.8185    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8867   -7.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6021   -7.5789    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1738   -7.5728    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4578   -7.9826    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1769   -6.7478    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4640   -6.3326    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7491   -6.7481    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7604   -5.1019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4699   -5.5149    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0394   -5.5077    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0411   -6.3326    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2570   -6.5892    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2293   -5.9228    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2543   -5.2544    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -6.6333    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7418   -5.2763    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1687   -9.2299    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1674  -10.0549    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4523  -10.4663    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4557  -11.2886    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7414  -11.6999    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0266  -11.2862    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0305  -10.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7454  -10.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3182  -10.0408    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3984  -10.4497    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1083  -10.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8086   -9.7339    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0067  -11.1684    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 30 32  2  0     0  0
  3  4  2  0     0  0
 30 33  2  0     0  0
M  END

><pIC50 value against TTDS00270>
7.60205999132796

><pIC50 value against TTDS00346>
6.22621355501881

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   13.8236  -24.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8224  -24.9107    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5372  -25.3235    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2537  -24.9102    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2508  -24.0797    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5354  -23.6705    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9637  -23.6645    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6797  -24.0743    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9606  -22.8395    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6735  -22.4243    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3884  -22.8397    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3771  -21.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6676  -21.6066    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0981  -21.5993    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0964  -22.4243    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8805  -22.6809    0.0000 O   0  0  0  0  0  0           0  0  0
   19.3668  -22.0144    0.0000 C   0  0  3  0  0  0           0  0  0
   18.8832  -21.3461    0.0000 O   0  0  0  0  0  0           0  0  0
   19.7750  -22.7250    0.0000 F   0  0  0  0  0  0           0  0  0
   19.8793  -21.3679    0.0000 F   0  0  0  0  0  0           0  0  0
   15.9688  -25.3216    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9701  -26.1466    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6852  -26.5579    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6818  -27.3803    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3961  -27.7916    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1109  -27.3779    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1070  -26.5486    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3921  -26.1411    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8193  -26.1325    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5359  -26.5413    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2483  -26.1252    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5401  -27.3663    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 30 32  2  0     0  0
M  END

><pIC50 value against TTDS00270>
9

><pIC50 value against TTDS00346>
8.30102999566398

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   14.8679  -15.0270    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5839  -15.4368    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8648  -14.2020    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5777  -13.7868    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2925  -14.2022    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2813  -12.5561    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5718  -12.9691    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0023  -12.9618    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0006  -13.7868    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7847  -14.0434    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2710  -13.3769    0.0000 C   0  0  3  0  0  0           0  0  0
   17.7874  -12.7086    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6792  -14.0875    0.0000 F   0  0  0  0  0  0           0  0  0
   18.7835  -12.7304    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8730  -16.6841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8742  -17.5091    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5894  -17.9204    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5860  -18.7428    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3003  -19.1541    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0151  -18.7404    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0111  -17.9111    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2963  -17.5036    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1558  -16.2768    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1550  -15.4422    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3609  -15.1850    0.0000 S   0  0  0  0  0  0           0  0  0
   12.8709  -15.8608    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3623  -16.5354    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7272  -17.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4475  -17.9038    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1635  -17.4855    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7230  -16.6636    0.0000 O   0  0  0  0  0  0           0  0  0
  1  3  1  0     0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 21 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDS00270>
7.60205999132796

><pIC50 value against TTDS00346>
5.90657831483776

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.8306   -0.2541    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8318   -1.0815    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1169   -1.4944    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4005   -1.0810    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4034   -0.2505    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1187    0.1586    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6904    0.1647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9744   -0.2451    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6936    0.9897    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9806    1.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2658    0.9894    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2771    2.6356    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9865    2.2226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5560    2.2298    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5577    1.4049    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2263    1.1483    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7127    1.8147    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2291    2.4831    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1208    1.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2251    2.4612    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6854   -1.4924    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6841   -2.3174    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9690   -2.7288    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9723   -3.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2580   -3.9624    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5432   -3.5487    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5472   -2.7194    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2620   -2.3119    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1652   -2.3033    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8817   -2.7122    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1610   -1.4783    0.0000 O   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDS00270>
8.69897000433602

><pIC50 value against TTDS00346>
7.46852108295774

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   12.8986  -16.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8974  -17.4148    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6122  -17.8277    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3287  -17.4144    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3258  -16.5838    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6104  -16.1747    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0387  -16.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7547  -16.5784    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0356  -15.3436    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7485  -14.9285    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4634  -15.3439    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4521  -13.6978    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7426  -14.1108    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1731  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1714  -14.9285    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9555  -15.1850    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4418  -14.5186    0.0000 C   0  0  3  0  0  0           0  0  0
   17.9582  -13.8503    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8500  -15.2292    0.0000 F   0  0  0  0  0  0           0  0  0
   18.9543  -13.8721    0.0000 F   0  0  0  0  0  0           0  0  0
   15.0438  -17.8257    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0451  -18.6507    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7602  -19.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7568  -19.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4711  -20.2957    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1859  -19.8820    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1820  -19.0528    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4671  -18.6452    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8943  -18.6366    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6109  -19.0455    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8901  -17.8117    0.0000 O   0  0  0  0  0  0           0  0  0
   19.3233  -18.6294    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0398  -19.0382    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7522  -18.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4687  -19.0309    0.0000 O   0  0  0  0  0  0           0  0  0
   22.1811  -18.6148    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.72124639904717

><pIC50 value against TTDS00346>
5.98716277529483

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -2.8113    0.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0953    0.2049    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8144    1.4397    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1015    1.8549    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3866    1.4394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3979    3.0856    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1074    2.6726    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6769    2.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6786    1.8549    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1055    1.5983    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5918    2.2647    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1082    2.9331    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000    1.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1043    2.9112    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8062   -1.0424    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8049   -1.8674    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0898   -2.2788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0932   -3.1011    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3789   -3.5124    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6641   -3.0987    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6680   -2.2694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3829   -1.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5234   -0.6351    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5242    0.1995    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3182    0.4567    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.8082   -0.2191    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3169   -0.8938    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0480   -1.8512    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7683   -2.2621    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0438   -1.0219    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7725   -3.0914    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  1  0     0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 21 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 28 30  2  0     0  0
 11 14  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.52287874528034

><pIC50 value against TTDS00346>
7.21467016498923

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   14.5486   -8.5916    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5474   -9.4190    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2622   -9.8319    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9787   -9.4185    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9758   -8.5880    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2604   -8.1789    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6887   -8.1728    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4047   -8.5826    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6856   -7.3478    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3985   -6.9326    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1134   -7.3481    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1021   -5.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3926   -6.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8231   -6.1077    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8214   -6.9326    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6055   -7.1892    0.0000 O   0  0  0  0  0  0           0  0  0
   20.0918   -6.5228    0.0000 C   0  0  3  0  0  0           0  0  0
   19.6082   -5.8544    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5000   -7.2333    0.0000 F   0  0  0  0  0  0           0  0  0
   20.6043   -5.8763    0.0000 F   0  0  0  0  0  0           0  0  0
   16.6938   -9.8299    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6951  -10.6549    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4102  -11.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4068  -11.8886    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1211  -12.2999    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8359  -11.8862    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8320  -11.0569    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1171  -10.6494    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5443  -10.6408    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2609  -11.0497    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5401   -9.8158    0.0000 O   0  0  0  0  0  0           0  0  0
   20.2651  -11.8747    0.0000 C   0  0  3  0  0  0           0  0  0
   19.8613  -12.5908    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6863  -12.5866    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 32 34  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00270>
7.79588001734407

><pIC50 value against TTDS00346>
6.71669877129645

$$$$

          05080814042D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -5.3181  -15.9166    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3193  -16.7440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6044  -17.1569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8880  -16.7435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8909  -15.9130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6062  -15.5039    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1779  -15.4978    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4619  -15.9076    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1811  -14.6728    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4681  -14.2576    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7533  -14.6731    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7646  -13.0269    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4740  -13.4399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0435  -13.4327    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0452  -14.2576    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2612  -14.5142    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2252  -13.8478    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2584  -13.1794    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6333  -14.5583    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7376  -13.2013    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1729  -17.1549    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1716  -17.9799    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4565  -18.3913    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4598  -19.2136    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7455  -19.6249    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0307  -19.2112    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0347  -18.3819    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7495  -17.9744    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3223  -17.9658    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3942  -18.3747    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3265  -17.1408    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1066  -17.9585    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8232  -18.3674    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5355  -17.9512    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2458  -17.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9528  -18.6630    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1190  -17.2391    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  1  0     0  0
 34 36  2  0     0  0
 16 17  1  0     0  0
 34 37  2  0     0  0
M  END

><pIC50 value against TTDS00270>
7.76955107862173

><pIC50 value against TTDS00346>
6.65560772631489

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   14.9527    0.7209    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9516   -0.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6664   -0.5194    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3828   -0.1060    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3800    0.7245    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6646    1.1336    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0929    1.1397    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8089    0.7299    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0898    1.9647    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8027    2.3799    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5175    1.9644    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5063    3.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7968    3.1976    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2273    3.2048    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2256    2.3799    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0097    2.1233    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4960    2.7897    0.0000 C   0  0  3  0  0  0           0  0  0
   20.0124    3.4581    0.0000 O   0  0  0  0  0  0           0  0  0
   20.9042    2.0792    0.0000 F   0  0  0  0  0  0           0  0  0
   21.0085    3.4362    0.0000 F   0  0  0  0  0  0           0  0  0
   17.0980   -0.5174    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0992   -1.3424    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8144   -1.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8110   -2.5761    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5253   -2.9874    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2401   -2.5737    0.0000 N   0  0  0  0  0  0           0  0  0
   19.2361   -1.7444    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5213   -1.3369    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9485   -1.3283    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9443   -0.5033    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6567   -0.0872    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3732   -0.4960    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4636   -1.3134    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2714   -1.4808    0.0000 N   0  0  0  0  0  0           0  0  0
   22.6803   -0.7642    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1251   -0.1540    0.0000 N   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.63827216398241

><pIC50 value against TTDS00346>
6.83564714421556

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.9364  -23.4029    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6447  -23.8256    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9332  -22.5519    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6384  -22.1237    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3456  -22.5521    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3340  -20.8543    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6323  -21.2803    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9416  -25.1121    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9429  -25.9630    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6504  -26.3872    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6469  -27.2355    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3537  -27.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0565  -27.2330    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0525  -26.3776    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3495  -25.9573    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2362  -24.6920    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2354  -23.8311    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4508  -23.5658    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9668  -24.2629    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4521  -24.9587    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0407  -21.2688    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0415  -22.1237    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7482  -22.5480    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4586  -22.1222    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4578  -21.2673    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7464  -20.8383    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1554  -21.6904    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4663  -20.4164    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1610  -22.5479    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4506  -22.9710    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  1  3  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  1  0     0  0
 17  1  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 24 29  1  0     0  0
 21  6  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.02227639471115

><pIC50 value against TTDS00346>
5.59176003468815

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   13.4712  -23.9943    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1775  -24.4157    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4680  -23.1460    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1711  -22.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8761  -23.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8646  -21.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1650  -21.8783    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4764  -25.6982    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4778  -26.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1830  -26.9695    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1796  -27.8150    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8841  -28.2380    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5848  -27.8126    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5807  -26.9599    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8800  -26.5408    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7733  -25.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7724  -24.4212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9902  -24.1568    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5079  -24.8517    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9917  -25.5454    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7272  -26.3514    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5734  -21.8624    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5699  -22.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3837  -22.9872    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8901  -22.2962    0.0000 C   0  0  3  0  0  0           0  0  0
   16.3892  -21.6011    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3087  -23.0283    0.0000 F   0  0  0  0  0  0           0  0  0
   17.4233  -21.6364    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3215  -26.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0576  -26.9678    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3260  -25.6848    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0531  -27.8204    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
 11 12  1  0     0  0
 25 27  1  0     0  0
 17  1  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 14 29  1  0     0  0
 22  6  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.95860731484177

><pIC50 value against TTDS00346>
6.70114692359029

$$$$

  SciTegic01061111512D

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

><pIC50 value against TTDS00270>
6.76955107862173

><pIC50 value against TTDS00346>
6.04575749056067

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   12.5611   -8.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5599   -9.1357    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2747   -9.5485    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9912   -9.1352    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9883   -8.3047    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2729   -7.8955    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7012   -7.8895    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4172   -8.2993    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6981   -7.0645    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4110   -6.6493    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1259   -7.0647    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1146   -5.4186    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4051   -5.8316    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8356   -5.8243    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8339   -6.6493    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6180   -6.9059    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1043   -6.2394    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6207   -5.5711    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5125   -6.9500    0.0000 F   0  0  0  0  0  0           0  0  0
   18.6168   -5.5929    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7063   -9.5466    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7076  -10.3716    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4227  -10.7829    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4193  -11.6053    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1336  -12.0166    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8484  -11.6029    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8445  -10.7736    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1296  -10.3661    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5568  -10.3575    0.0000 N   0  0  3  0  0  0           0  0  0
   18.2734  -10.7663    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5526   -9.5325    0.0000 C   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.30102999566398

><pIC50 value against TTDS00346>
6.45717457304082

$$$$

  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 TTDS00270>
8

><pIC50 value against TTDS00346>
8.52287874528034

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -5.2431   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2443   -1.1023    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5294   -1.5152    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8130   -1.1019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8159   -0.2713    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5312    0.1378    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1029    0.1439    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3869   -0.2659    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1061    0.9689    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3931    1.3840    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6783    0.9686    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6896    2.6147    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3990    2.2017    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9685    2.2090    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9702    1.3840    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1862    1.1275    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3002    1.7939    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1834    2.4622    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7083    1.0833    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8126    2.4404    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.0979   -1.5132    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0966   -2.3382    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3815   -2.7496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3848   -3.5719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6705   -3.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9557   -3.5695    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9597   -2.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6745   -2.3327    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2473   -2.3241    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2515   -1.4992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4608   -1.0830    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1774   -1.4919    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8897   -1.0757    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6063   -1.4846    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3187   -1.0685    0.0000 O   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.39794000867204

><pIC50 value against TTDS00346>
6.78251605578609

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.4071   -9.4645    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6911   -9.8743    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4102   -8.6395    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6973   -8.2243    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9825   -8.6397    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9937   -6.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7032   -7.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2727   -7.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2744   -8.2243    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5097   -8.4809    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9960   -7.8144    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5124   -7.1461    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -8.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5085   -7.1679    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4020  -11.1216    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4008  -11.9466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6856  -12.3579    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6890  -13.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9747  -13.5916    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2599  -13.1779    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2639  -12.3486    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9787  -11.9411    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1192  -10.7143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1200   -9.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9141   -9.6225    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.4041  -10.2983    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9127  -10.9729    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4558  -13.5883    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1690  -13.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8847  -13.5842    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1666  -12.3487    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8871  -14.4092    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6028  -14.8196    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 20 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.39794000867204

><pIC50 value against TTDS00346>
6.91364016932525

$$$$

  SciTegic01161211253D

 36 40  0  0  0  0            999 V2000
   -5.1223   -0.8125    0.0000 C   0  0
   -5.1234   -1.6398    0.0000 C   0  0
   -4.4086   -2.0527    0.0000 C   0  0
   -4.4104   -0.3997    0.0000 C   0  0
   -3.6950   -0.8088    0.0000 C   0  0
   -3.6948   -1.6399    0.0000 C   0  0
   -2.9043   -1.8965    0.0000 N   0  0
   -2.4160   -1.2240    0.0000 C   0  0
   -2.9047   -0.5518    0.0000 N   0  0
   -1.5910   -1.2237    0.0000 O   0  0
   -4.4129    0.4253    0.0000 O   0  0
   -3.6996    0.8399    0.0000 C   0  0
   -2.9825    0.4251    0.0000 C   0  0
   -2.2697    0.8390    0.0000 C   0  0
   -2.2717    1.6649    0.0000 C   0  0
   -2.9925    2.0751    0.0000 C   0  0
   -3.7023    1.6588    0.0000 C   0  0
   -1.5542    0.4283    0.0000 N   0  0
   -0.8408    0.8426    0.0000 C   0  0
   -0.1253    0.4319    0.0000 N   0  0
   -0.8428    1.6676    0.0000 O   0  0
    0.5873    0.8461    0.0000 C   0  0
    1.2562    0.3645    0.0000 N   0  0
    1.9241    0.8489    0.0000 N   0  0
    1.6697    1.6338    0.0000 C   0  0
    0.8447    1.6343    0.0000 C   0  0
    2.1551    2.3009    0.0000 C   0  0
    1.2574   -0.4560    0.0000 C   0  0
    0.5420   -0.8692    0.0000 C   0  0
    0.5431   -1.6934    0.0000 C   0  0
    1.2588   -2.1055    0.0000 C   0  0
    1.9749   -1.6873    0.0000 C   0  0
    1.9703   -0.8644    0.0000 C   0  0
    2.9755    2.2141    0.0000 C   0  0
    1.8201    3.0548    0.0000 C   0  0
    2.5625    3.0208    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  1  0
 22 23  1  0
  5  6  1  0
  4 11  1  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
  2  3  1  0
 25 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 33 28  1  0
 23 28  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 27 35  1  0
 16 17  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00270>
5.87289520163519

><pIC50 value against TTDS00346>
5.50307035192679

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.4929   -9.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2089  -10.2243    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4898   -8.9895    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2027   -8.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9175   -8.9897    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9063   -7.3436    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1968   -7.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6273   -7.7493    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6256   -8.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4097   -8.8309    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8960   -8.1644    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4124   -7.4961    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -8.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4085   -7.5179    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4980  -11.4716    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4992  -12.2966    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2144  -12.7079    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2110  -13.5303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9253  -13.9416    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6401  -13.5279    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6361  -12.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9213  -12.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7808  -11.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7800  -10.2297    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9859   -9.9725    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4959  -10.6483    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9873  -11.3229    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3558  -13.9383    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0690  -13.5237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7847  -13.9342    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0666  -12.6987    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7871  -14.7592    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 20 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00270>
8.30102999566398

><pIC50 value against TTDS00346>
7.16115090926274

$$$$

  SciTegic01161211253D

 35 39  0  0  0  0            999 V2000
   -5.0514  -11.6750    0.0000 C   0  0
   -5.0526  -12.5023    0.0000 C   0  0
   -4.3378  -12.9152    0.0000 C   0  0
   -4.3396  -11.2622    0.0000 C   0  0
   -3.6242  -11.6713    0.0000 C   0  0
   -3.6239  -12.5024    0.0000 C   0  0
   -2.8335  -12.7590    0.0000 N   0  0
   -2.3451  -12.0865    0.0000 C   0  0
   -2.8339  -11.4143    0.0000 N   0  0
   -1.5201  -12.0862    0.0000 O   0  0
   -4.3420  -10.4372    0.0000 O   0  0
   -3.6288  -10.0226    0.0000 C   0  0
   -2.9116  -10.4374    0.0000 C   0  0
   -2.1989  -10.0235    0.0000 C   0  0
   -2.2009   -9.1976    0.0000 C   0  0
   -2.9216   -8.7874    0.0000 C   0  0
   -3.6314   -9.2037    0.0000 C   0  0
   -1.4834  -10.4342    0.0000 C   0  0
   -0.7699  -10.0199    0.0000 N   0  0
   -1.4813  -11.2592    0.0000 O   0  0
   -0.0544  -10.4306    0.0000 C   0  0
    0.0354  -11.2509    0.0000 C   0  0
    0.8428  -11.4204    0.0000 C   0  0
    1.2536  -10.7049    0.0000 N   0  0
    0.6999  -10.0933    0.0000 N   0  0
    0.8697   -9.2860    0.0000 C   0  0
    1.1803  -12.1733    0.0000 C   0  0
    0.6970  -12.8419    0.0000 C   0  0
    2.0010  -12.2575    0.0000 C   0  0
    1.5875  -12.8833    0.0000 C   0  0
    1.6529   -9.0314    0.0000 C   0  0
    1.8229   -8.2249    0.0000 C   0  0
    1.2083   -7.6733    0.0000 C   0  0
    0.4210   -7.9337    0.0000 C   0  0
    0.2547   -8.7396    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
 21 22  2  0
  8 10  2  0
  5  6  1  0
  4 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
  1  2  2  0
 26 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  2  0
 35 26  1  0
M  END

><pIC50 value against TTDS00270>
6.05403929642243

><pIC50 value against TTDS00346>
5.96257350205938

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.9027  -16.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9016  -17.7482    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6164  -18.1610    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3328  -17.7477    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3300  -16.9172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6146  -16.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0429  -16.5020    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7589  -16.9118    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0398  -15.6770    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7527  -15.2618    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4675  -15.6772    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4563  -14.0311    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7468  -14.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1773  -14.4368    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1756  -15.2618    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9597  -15.5184    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4460  -14.8519    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9624  -14.1836    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542  -15.5625    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9585  -14.2054    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0480  -18.1591    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0492  -18.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7644  -19.3954    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7610  -20.2178    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4753  -20.6291    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1901  -20.2154    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1861  -19.3861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4713  -18.9786    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8985  -18.9700    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6151  -19.3788    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8943  -18.1450    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3274  -18.9627    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0440  -19.3715    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0482  -20.1965    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7648  -20.6054    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.42021640338319

><pIC50 value against TTDS00346>
6.30364361126667

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   13.2118   -0.3231    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9175   -0.7441    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2086    0.5245    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9111    0.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6156    0.5243    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6040    2.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9050    1.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2170   -2.0256    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2183   -2.8732    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9231   -3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9196   -4.1407    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6235   -4.5633    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3236   -4.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3195   -3.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6194   -2.8676    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5144   -1.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5136   -0.7497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7321   -0.4854    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.1798    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7334   -1.8728    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3079    1.8026    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3087    0.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4693   -2.6783    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0633   -4.5522    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7916   -4.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5312   -4.5325    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7803   -3.2710    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5426   -5.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0431    2.2242    0.0000 S   0  0  0  0  0  0           0  0  0
   16.7760    1.7982    0.0000 C   0  0  3  0  0  0           0  0  0
   17.5042    1.3785    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3513    1.0647    0.0000 F   0  0  0  0  0  0           0  0  0
   17.2068    2.5283    0.0000 F   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
 20 23  1  0     0  0
  4  5  2  0     0  0
 13 24  1  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
  5 22  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  2  0     0  0
 17  1  1  0     0  0
 26 28  1  0     0  0
 12 13  2  0     0  0
 21 29  1  0     0  0
 21  6  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.76955107862173

><pIC50 value against TTDS00346>
6.81247927916354

$$$$

          05080814042D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   13.1486   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1474   -1.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8622   -1.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5787   -1.5144    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5758   -0.6838    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8604   -0.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2887   -0.2686    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0047   -0.6784    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2856    0.5564    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9985    0.9715    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7134    0.5561    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7021    2.2022    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9926    1.7892    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4231    1.7965    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4214    0.9715    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2055    0.7150    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6918    1.3814    0.0000 C   0  0  3  0  0  0           0  0  0
   18.2082    2.0497    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1000    0.6708    0.0000 F   0  0  0  0  0  0           0  0  0
   19.2043    2.0279    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2938   -1.9257    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2951   -2.7507    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0102   -3.1621    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0068   -3.9844    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7211   -4.3957    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4359   -3.9820    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4320   -3.1528    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7171   -2.7452    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1443   -2.7366    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8609   -3.1455    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1401   -1.9117    0.0000 O   0  0  0  0  0  0           0  0  0
   19.5733   -2.7294    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2898   -3.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0022   -2.7221    0.0000 N   0  0  3  0  0  0           0  0  0
   21.7187   -3.1309    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9980   -1.8971    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7103   -1.4810    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4311   -2.7148    0.0000 C   0  0  0  0  0  0           0  0  0
 18 14  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11 15  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 10  1  0     0  0
 27 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 29 31  2  0     0  0
  5  7  1  0     0  0
 30 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  1  0     0  0
 34 36  1  0     0  0
 16 17  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.23657200643706

><pIC50 value against TTDS00346>
6.86012091359876

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -3.1845  -22.8769    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4777  -23.2986    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1877  -22.0279    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4841  -21.6008    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7785  -22.0282    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7901  -20.3343    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4902  -20.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1792  -24.5821    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1780  -25.4311    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4721  -25.8544    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4756  -26.7006    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7705  -27.1239    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0693  -26.6981    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0733  -25.8449    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7746  -25.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8830  -24.1631    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8838  -23.3041    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6666  -23.0396    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.1495  -23.7349    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6653  -24.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0850  -20.7479    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0842  -21.6008    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3792  -22.0241    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3296  -21.5992    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3288  -20.7463    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3810  -20.3182    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0247  -21.1683    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3372  -19.8975    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0304  -22.0240    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3216  -22.4461    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3321  -25.4221    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4047  -25.8527    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3275  -24.5687    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4002  -26.7061    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  1  0     0  0
 17  1  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 24 29  1  0     0  0
 21  6  1  0     0  0
 24 30  1  0     0  0
 13 14  1  0     0  0
 14 31  1  0     0  0
  1  3  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 31 33  2  0     0  0
 15 10  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00270>
7.92081875395237

><pIC50 value against TTDS00346>
6.71669877129645

$$$$
