
          11280715482D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.7417    1.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    3.9958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4542    1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7500    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6042   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250    4.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7750    3.9833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5917    4.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  8  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 15  2  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 23  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 28  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 16  1  0     0  0
 22  8  1  0     0  0
 23 24  1  0     0  0
 24  9  2  0     0  0
 25  7  2  0     0  0
 26 27  2  0     0  0
 27 25  1  0     0  0
 28 34  1  0     0  0
 29 33  1  0     0  0
 16 30  1  6     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
  2  6  1  0     0  0
 29 17  1  0     0  0
 11 26  1  0     0  0
 10 14  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDR00928>
5.5543957967264

><pIC50 value against TTDC00044>
8.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    3.5917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    3.2333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8875   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -3.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1875   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875    3.2333    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3292    3.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1542    4.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4667   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  4  1  0     0  0
 13 14  2  0     0  0
 14 10  1  0     0  0
 15 24  2  0     0  0
 16 12  1  0     0  0
 17 28  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23  8  2  0     0  0
 24 23  1  0     0  0
 25 10  2  0     0  0
 26 27  2  0     0  0
 27 25  1  0     0  0
 28 34  1  0     0  0
 29 33  1  0     0  0
 16 30  1  6     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
  7  2  2  0     0  0
  4 15  1  0     0  0
 29 17  1  0     0  0
 13 26  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDR00928>
5.80024482274653

><pIC50 value against TTDC00044>
8.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    3.6792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5292   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 24  2  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17  5  1  0     0  0
 18 17  1  0     0  0
 19  7  2  0     0  0
 20 16  1  0     0  0
 21  9  2  0     0  0
 22 19  1  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25 22  2  0     0  0
 26 12  1  0     0  0
 27 12  2  0     0  0
 28 15  2  0     0  0
 29 20  1  0     0  0
 30 20  2  0     0  0
 31 21  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 33  2  0     0  0
  3  6  1  0     0  0
 15 25  1  0     0  0
 23 14  1  0     0  0
 32 28  1  0     0  0
 13 11  1  6     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDR00928>
6.79588001734407

><pIC50 value against TTDC00044>
8.13667713987954

$$$$

          11280715482D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    1.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.8667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8083    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 14 11  1  6     0  0
 12 23  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18 16  1  0     0  0
 19  6  2  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 21  2  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 13  2  0     0  0
 28 18  1  0     0  0
 29 18  2  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 34 28  2  0     0  0
 35 29  1  0     0  0
 36 35  2  0     0  0
  7  5  1  0     0  0
 13 24  1  0     0  0
 22 12  2  0     0  0
 33 27  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDR00928>
6.22329881601159

><pIC50 value against TTDC00044>
7.6903698325741

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -3.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 25  2  0  0  0  0
 20 29  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  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
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDR00928>
5.85387196432176

><pIC50 value against TTDC00044>
7.74472749489669

$$$$

          11280715482D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    3.3500    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    2.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    4.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6542   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417    0.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167    3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2167   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    0.9583    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667    0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792    4.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9042    5.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7417    4.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5042    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  7  2  0     0  0
  5 15  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8 21  1  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 32  2  0     0  0
 18  6  1  0     0  0
 19 14  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22  6  2  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 19  1  0     0  0
 31 10  2  0     0  0
 32 31  1  0     0  0
 33 13  2  0     0  0
 34 35  2  0     0  0
 35 33  1  0     0  0
 36 18  1  0     0  0
 19 37  1  6     0  0
 38 30  1  0     0  0
 39 30  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  9  2  2  0     0  0
  4 17  1  0     0  0
 20  8  1  0     0  0
 15 34  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDR00928>
6.25492520841794

><pIC50 value against TTDC00044>
8.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    2.2750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7042   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1250   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14 22  2  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19  7  2  0     0  0
 20  9  2  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23 26  2  0     0  0
 24 21  2  0     0  0
 25 17  1  0     0  0
 26 12  1  0     0  0
 27 12  2  0     0  0
 28 15  2  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 20  1  0     0  0
 32 31  2  0     0  0
  3  6  1  0     0  0
 15 24  1  0     0  0
 14 23  1  0     0  0
 32 28  1  0     0  0
 13 11  1  6     0  0
M  END

><pIC50 value against TTDR00928>
6.18708664335714

><pIC50 value against TTDC00044>
7.52724355068279

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    5.1500   -2.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5625   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -1.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9917   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5875   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  8  2  0     0  0
  4 15  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  7  1  1  6     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 11  2  0     0  0
 19 28  2  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22  9  2  0     0  0
 23 11  1  0     0  0
 24 23  1  0     0  0
 25 13  2  0     0  0
 26 22  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 26  2  0     0  0
 30 17  1  0     0  0
 31 17  2  0     0  0
 32 20  2  0     0  0
 33 21  2  0     0  0
 34 21  1  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
  4 12  1  0     0  0
  3  2  1  0     0  0
 38 39  2  0     0  0
 27 19  1  0     0  0
 20 29  1  0     0  0
 36 32  1  0     0  0
M  END

><pIC50 value against TTDR00928>
7.13966199342901

><pIC50 value against TTDC00044>
7.49757288001557

$$$$

          11280715472D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    3.5917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    3.2333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8875   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -3.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1875   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875    3.2333    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3292    3.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1542    4.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4667   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  4  1  0     0  0
 13 14  2  0     0  0
 14 10  1  0     0  0
 15 24  2  0     0  0
 16 12  1  0     0  0
 17 28  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23  8  2  0     0  0
 24 23  1  0     0  0
 25 10  2  0     0  0
 26 27  2  0     0  0
 27 25  1  0     0  0
 28 34  1  0     0  0
 29 33  1  0     0  0
 16 30  1  6     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
  7  2  2  0     0  0
  4 15  1  0     0  0
 29 17  1  0     0  0
 13 26  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDR00928>
5.80024482274653

><pIC50 value against TTDC00044>
8.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    1.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9292   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3375    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11 28  2  0     0  0
 12  6  1  0     0  0
 13 20  2  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 24  1  0     0  0
 17  4  2  0     0  0
 18 13  1  0     0  0
 24 19  1  6     0  0
 20 23  1  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  6  2  0     0  0
 26 17  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 26  2  0     0  0
 30 10  1  0     0  0
 31 10  2  0     0  0
 32 12  2  0     0  0
 33 25  1  0     0  0
 34 33  2  0     0  0
  7  5  1  0     0  0
 12 29  1  0     0  0
 27 11  1  0     0  0
 34 32  1  0     0  0
 21 13  1  0     0  0
M  END

><pIC50 value against TTDR00928>
5.97633608180221

><pIC50 value against TTDC00044>
8.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    1.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 16 10  1  6     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13 26  2  0     0  0
 14  9  2  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19  4  2  0     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 22 21  1  0     0  0
 23  6  2  0     0  0
 24 19  1  0     0  0
 25 28  2  0     0  0
 26 29  1  0     0  0
 27 24  2  0     0  0
 28 12  1  0     0  0
 29 12  2  0     0  0
 30 15  2  0     0  0
 31 20  2  0     0  0
 32 20  1  0     0  0
 33 23  1  0     0  0
 34 33  2  0     0  0
 35 31  1  0     0  0
 36 32  2  0     0  0
 37 36  1  0     0  0
  7  5  1  0     0  0
 15 27  1  0     0  0
 25 13  1  0     0  0
 34 30  1  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDR00928>
6.67571754470231

><pIC50 value against TTDC00044>
7.18111458540599

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    1.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3375    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11 22  2  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 18  1  0     0  0
 15  4  2  0     0  0
 18 16  1  6     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25 10  2  0     0  0
 26 12  2  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 33 32  1  0     0  0
  7  5  1  0     0  0
 12 23  1  0     0  0
 21 11  1  0     0  0
 30 26  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDR00928>
6.1337126609158

><pIC50 value against TTDC00044>
8.15490195998574

$$$$

  CDK    9/16/09,10:6

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.5777    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -1.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926    2.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 12  1  1  0  0  0 
  1  2  2  0  0  0  0 
  7 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  4  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 17 24  1  6  0  0  0 
M  END

><pIC50 value against TTDR00928>
7.79588001734407

><pIC50 value against TTDC00044>
5.20760831050175

$$$$

          11280715472D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    1.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -2.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  9  6  1  6     0  0
  7  4  1  0     0  0
  8 10  2  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 24  2  0     0  0
 16  7  1  0     0  0
 17 13  1  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  7  2  0     0  0
 22 18  1  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25 22  2  0     0  0
 26 12  1  0     0  0
 27 12  2  0     0  0
 28 16  2  0     0  0
 29 17  2  0     0  0
 30 17  1  0     0  0
 31 20  1  0     0  0
 32 19  1  0     0  0
 33 21  1  0     0  0
 34 33  2  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 36  1  0     0  0
  8  5  1  0     0  0
 16 25  1  0     0  0
 23 15  1  0     0  0
 34 28  1  0     0  0
 32 31  1  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDR00928>
7.08884239126002

><pIC50 value against TTDC00044>
8.03621217265444

$$$$

  SciTegic07111213592D

 27 30  0  0  0  0            999 V2000
    8.0470   -4.3007    0.0000 N   0  0
    8.6011   -4.9189    0.0000 C   0  0
    8.1840   -5.6370    0.0000 C   0  0
    7.3713   -5.4604    0.0000 N   0  0
    7.2909   -4.6404    0.0000 C   0  0
    4.4162   -2.9845    0.0000 S   0  3
    8.5215   -6.3967    0.0000 C   0  0
    6.5708   -4.2268    0.0000 C   0  0
    5.1363   -3.3981    0.0000 C   0  0
    9.4291   -4.8333    0.0000 C   0  0
    4.4133   -2.1558    0.0000 O   0  5
   11.0753   -4.6616    0.0000 N   0  0
    6.5715   -3.4002    0.0000 C   0  0
    5.8593   -4.6403    0.0000 C   0  0
    5.1391   -4.2268    0.0000 C   0  0
    5.8535   -2.9829    0.0000 C   0  0
    9.3432   -6.4816    0.0000 C   0  0
    8.0285   -7.0614    0.0000 C   0  0
    9.1892   -7.9119    0.0000 C   0  0
    8.3603   -7.8227    0.0000 C   0  0
    9.6808   -7.2414    0.0000 C   0  0
    9.5247   -8.6752    0.0000 F   0  0
    3.6968   -3.4033    0.0000 C   0  0
   10.7345   -5.4234    0.0000 C   0  0
   10.5919   -3.9874    0.0000 C   0  0
    9.9109   -5.5018    0.0000 C   0  0
    9.7642   -4.0730    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  5  2  0
  5  1  1  0
  6  9  1  0
  7  3  1  0
  8  5  1  0
  9 15  2  0
 10  2  1  0
 11  6  1  0
 12 24  1  0
 13  8  1  0
 14  8  2  0
 15 14  1  0
 16 13  2  0
 17  7  2  0
 18  7  1  0
 19 20  1  0
 20 18  2  0
 21 17  1  0
 22 19  1  0
 23  6  1  0
 24 26  2  0
 25 27  1  0
 26 10  1  0
 27 10  2  0
  4  3  1  0
 16  9  1  0
 12 25  2  0
 19 21  2  0
M  CHG  2   6   1  11  -1
M  END

><pIC50 value against TTDR00928>
7.04575749056067

><pIC50 value against TTDC00044>
7.60205999132796

$$$$
