
          11280715412D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.7958    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    1.7583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.7958   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6 14  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 21  2  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  9  2  0     0  0
 14  4  2  0     0  0
 15 13  1  0     0  0
 16  7  2  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20 23  1  0     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23  8  2  0     0  0
 24 17  1  0     0  0
 25 20  2  0     0  0
  6 12  2  0     0  0
 10 16  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.11861534322943

><pIC50 value against TTDC00166>
5.65364702554936

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.4303   -8.5100    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -9.3376    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1449   -9.7527    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8579   -9.3372    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8550   -8.5064    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1431   -8.0992    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1377   -7.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8492   -6.8605    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8472   -6.0360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1343   -5.6267    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4179   -6.0438    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4234   -6.8670    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7106   -7.2858    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9976   -7.7004    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1447  -10.5780    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1368  -11.4007    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9699  -10.5820    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3193  -10.5767    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5614   -5.6236    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2777   -6.0324    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2760   -6.8564    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9915   -7.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7067   -6.8527    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7020   -6.0232    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9860   -5.6182    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4236   -7.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4267   -8.0900    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1436   -8.4978    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1435   -9.3238    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8562   -9.7358    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5683   -9.3218    0.0000 N   0  0  3  0  0  0           0  0  0
   14.5671   -8.4955    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8539   -8.0832    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2835   -9.7365    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  7  1  0     0  0
 23 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 13 14  3  0     0  0
  3  4  2  0     0  0
  3 15  1  0     0  0
  7  8  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDC00166>
5.2518119729938

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    0.0167   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4083    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7375   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.7708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 11  2  0     0  0
 10 17  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 13  2  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 23  1  0     0  0
 20  7  2  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 12  2  0     0  0
 25 19  1  0     0  0
 26 22  2  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 16 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.97183558057553

><pIC50 value against TTDC00166>
5.95546023960759

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    6.4366   -7.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4354   -8.8197    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1502   -9.2326    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1484   -7.5795    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8639   -7.9886    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8642   -8.8197    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6546   -9.0763    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1431   -8.4037    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6542   -7.7316    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9059   -6.9521    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6904   -6.6969    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4207   -6.2848    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9054   -5.6171    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -5.8727    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3043   -5.3200    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1316   -4.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3410   -4.2668    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7319   -4.8133    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7240   -7.5801    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2960   -6.7543    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2988   -7.5837    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0132   -7.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0114   -6.3416    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7231   -6.7554    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4352   -6.3460    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4368   -5.5229    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7203   -5.1110    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0112   -5.5228    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0892   -5.5742    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2615   -6.3811    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0465   -6.6352    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2189   -7.4421    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6590   -6.0826    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00166>
7.00436480540245

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
   -2.2775  -26.7129    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2787  -27.5406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5636  -27.9537    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5654  -26.2999    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8496  -26.7092    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8493  -27.5407    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0585  -27.7975    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4301  -27.1246    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0589  -26.4521    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1928  -25.6724    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9777  -25.4170    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2925  -25.0048    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1923  -24.3368    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9790  -24.5925    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5918  -24.0396    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4190  -23.2308    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6281  -22.9859    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0187  -23.5326    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9903  -26.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4189  -25.4745    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4161  -26.3041    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7015  -26.7128    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7033  -25.0615    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9912  -25.4755    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2789  -25.0659    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2773  -24.2425    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9940  -23.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7035  -24.2424    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0283  -22.6740    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8142  -22.9277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4221  -22.3747    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2486  -21.5673    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4614  -21.3160    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8477  -21.8719    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.97061622231479

><pIC50 value against TTDC00166>
8.07058107428571

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    6.0265   -0.7254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0253   -1.5531    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7405   -1.9662    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7387   -0.3124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4544   -0.7216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4547   -1.5532    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2455   -1.8099    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7341   -1.1371    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2451   -0.4645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4968    0.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2817    0.5706    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0115    0.9828    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4963    1.6508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2830    1.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8958    1.9479    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7230    2.7567    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9321    3.0017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3227    2.4550    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3137   -0.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8851    0.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8879   -0.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6025   -0.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6007    0.9260    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3128    0.5120    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0251    0.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0267    1.7450    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3100    2.1570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6005    1.7451    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6811    1.6937    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00166>
7.01322826573375

$$$$

          02060813472D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    7.2569  -15.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2557  -15.9148    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9706  -16.3277    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6870  -15.9144    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6841  -15.0838    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9688  -14.6747    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3971  -14.6686    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1131  -15.0784    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1128  -15.9011    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8280  -16.3108    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5419  -15.8956    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5361  -15.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8204  -14.6603    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9723  -17.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2560  -17.5622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2555  -18.3865    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9704  -18.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6873  -18.3832    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6844  -17.5603    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5409  -16.3268    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8262  -16.7387    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2476  -14.6486    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9650  -15.0559    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 12 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDC00166>
5.3767507096021

$$$$

          02060813482D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.5736    1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5724    0.5768    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2872    0.1640    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0037    0.5773    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0008    1.4078    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2854    1.8170    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8595    0.1646    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1451    0.5794    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4308    0.1682    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4297   -0.6577    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1489   -1.0706    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8602   -0.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8590    1.8165    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7154   -1.0706    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9958   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1240   -1.7873    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3073   -0.3536    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7188    0.1659    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4326    0.5796    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1444    0.1677    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8577    0.5807    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8569    1.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1367    1.8178    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4263    1.4025    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5701    1.8211    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2858    1.4107    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9991    1.8253    0.0000 O   0  0  0  0  0  0           0  0  0
  1 13  1  0     0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
  4 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12  7  1  0     0  0
 22 25  1  0     0  0
  2  7  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDC00166>
6.16304326294045

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -4.1512  -16.6360    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1522  -17.4633    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4369  -17.8783    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7241  -17.4629    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7270  -16.6325    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4387  -16.2253    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0135  -16.2194    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2970  -16.6271    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8676  -17.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5829  -18.2872    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2972  -17.4497    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5815  -17.8615    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1329  -17.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1272  -16.6150    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5891  -16.2111    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500  -17.8551    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5628  -17.4370    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2800  -17.8479    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4353  -18.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1519  -19.1107    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1525  -19.9349    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4371  -20.3504    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7238  -19.9317    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7267  -19.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4362  -21.1754    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4408  -21.9962    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6112  -21.1773    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2612  -21.1777    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  8 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  3 19  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDC00166>
5.56863623584101

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.7792    0.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6500    0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6500    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    1.2958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 19  1  0     0  0
  7 17  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  2  2  0     0  0
 14 11  2  0     0  0
 15  3  2  0     0  0
 16 12  1  0     0  0
 17  4  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20  8  2  0     0  0
 21 25  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 26  1  0     0  0
 25 16  1  0     0  0
 26 10  2  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
  7 15  1  0     0  0
 20 12  1  0     0  0
 27 14  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.4

><pIC50 value against TTDC00166>
5.268814292366

$$$$

          02060813472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -0.0264   -1.1166    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0276   -1.9440    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6872   -2.3569    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4037   -1.9435    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4008   -1.1130    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6854   -0.7039    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1137   -0.6978    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8297   -1.1076    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7424   -2.3559    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4572   -2.7679    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8295   -1.9303    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5447   -2.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2586   -1.9247    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2528   -1.0955    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5370   -0.6895    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9751   -2.3336    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -1.9174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4041   -2.3263    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6870   -3.1819    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0273   -3.5914    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0278   -4.4156    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4010   -3.5895    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4083   -4.4079    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6890   -4.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8712   -5.6489    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7033   -5.7276    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0351   -4.9607    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
 21 24  2  0     0  0
 22 19  1  0     0  0
 22 23  2  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  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
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDC00166>
6.38721614328026

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   13.6927  -15.7190    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2855  -16.4392    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7055  -17.1499    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5155  -15.7090    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9379  -16.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5341  -17.1430    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1001  -17.7515    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8538  -17.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7534  -16.5763    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3575  -16.0144    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3569  -15.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0706  -16.4235    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7870  -16.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7841  -15.1797    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0688  -14.7705    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6423  -14.7710    0.0000 Cl  0  0  0  0  0  0           0  0  0
   18.5021  -16.4216    0.0000 N   0  0  0  0  0  0           0  0  0
   19.2159  -16.0079    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9277  -16.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6410  -16.0068    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6402  -15.1809    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9200  -14.7697    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2097  -15.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3535  -14.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0691  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7824  -14.7622    0.0000 N   0  0  3  0  0  0           0  0  0
   23.4981  -15.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7800  -13.9372    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  5  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 10  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 10 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00166>
7.31875876262441

$$$$

          02060813482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   10.3277   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3266   -4.9898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0414   -5.4027    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7578   -4.9894    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7550   -4.1588    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0396   -3.7497    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6137   -5.4020    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8993   -4.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1850   -5.3985    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1839   -6.2244    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9030   -6.6373    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6144   -6.2237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6132   -3.7501    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4696   -6.6373    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7500   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8781   -7.3540    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0615   -5.9203    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4730   -5.4007    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1868   -4.9871    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8985   -5.3989    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6119   -4.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6110   -4.1601    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8909   -3.7489    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1805   -4.1642    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3243   -3.7455    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0400   -4.1560    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7532   -3.7414    0.0000 N   0  0  3  0  0  0           0  0  0
   17.5063   -4.0694    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0566   -3.4547    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6420   -2.7414    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8356   -2.9154    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
  4 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12  7  1  0     0  0
 22 25  1  0     0  0
  2  7  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1 13  1  0     0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00166>
6.09258863922541

$$$$

          02060813472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.8652    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8641    0.9852    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5789    0.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2953    0.9856    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2925    1.8162    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5771    2.2253    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0054    2.2314    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7214    1.8216    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7212    0.9989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4363    0.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1502    1.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1445    1.8337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4287    2.2397    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5806   -0.2505    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8644   -0.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8638   -1.4865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5787   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2957   -1.4832    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2927   -0.6603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1493    0.5732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4345    0.1613    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8668    0.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8710   -0.2294    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2067   -0.7143    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4735   -1.5084    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2877   -1.4957    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5371   -0.7101    0.0000 C   0  0  0  0  0  0           0  0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 11 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDC00166>
5.20760831050175

$$$$

          02060813472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.7014   -3.2666    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7026   -4.0940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9878   -4.5069    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2713   -4.0935    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2742   -3.2630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9896   -2.8539    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5613   -2.8478    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8453   -3.2576    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8455   -4.0803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1303   -4.4900    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5836   -4.0747    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5778   -3.2455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1380   -2.8395    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9861   -5.3297    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7023   -5.7414    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7028   -6.5656    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9879   -6.9791    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2710   -6.5624    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2740   -5.7395    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4174   -4.5059    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1322   -4.9179    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2892   -2.8278    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0067   -3.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3001   -4.4836    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3043   -5.3086    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6397   -5.7970    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8987   -6.5803    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7237   -6.5761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9745   -5.7902    0.0000 C   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 12 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 11 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04095860767891

><pIC50 value against TTDC00166>
5.04575749056067

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -2.7141  -20.7391    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7153  -21.5664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0004  -21.9793    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0023  -20.3262    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2868  -20.7354    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2865  -21.5665    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4960  -21.8231    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0076  -21.1506    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4964  -20.4783    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2448  -19.6990    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5397  -19.4437    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7300  -19.0316    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2453  -18.3639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5410  -18.6195    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1536  -18.0669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9809  -17.2584    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1903  -17.0136    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4188  -17.5600    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4267  -20.3268    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8547  -19.5012    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8519  -20.3304    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1375  -20.7390    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1393  -19.0883    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4276  -19.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7155  -19.0927    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7139  -18.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4304  -17.8577    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1395  -18.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9385  -18.3210    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1109  -19.1278    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8958  -19.3820    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0682  -20.1888    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5084  -18.8293    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00166>
7.88605664769316

$$$$

          02060813472D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.4944   -1.4916    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4932   -2.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2081   -2.7319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9245   -2.3185    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9216   -1.4880    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2063   -1.0789    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6346   -1.0728    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3506   -1.4826    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7784   -2.7309    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0637   -3.1429    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3503   -2.3053    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0655   -2.7150    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7794   -2.2997    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7736   -1.4705    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0579   -1.0645    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4960   -2.7086    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2083   -2.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9249   -2.7013    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2079   -3.5569    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4935   -3.9664    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4930   -4.7906    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9219   -3.9645    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -4.7829    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2098   -5.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2125   -6.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4994   -6.4481    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
 21 24  2  0     0  0
 22 19  1  0     0  0
 22 23  2  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDC00166>
5.82390874094432

$$$$

          02060813482D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.7124   -6.3561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7135   -7.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0013   -7.5963    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7177   -7.1830    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7148   -6.3524    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0005   -5.9433    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4270   -5.9437    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4328   -7.5943    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1466   -7.1807    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8584   -7.5925    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5717   -7.1796    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5709   -6.3537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8507   -5.9425    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1404   -6.3578    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2842   -5.9391    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9998   -6.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4331   -8.4206    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4295   -7.5933    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1431   -7.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1462   -8.8313    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8604   -8.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8628   -7.5891    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6539   -7.3346    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1405   -8.0084    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7107   -5.1100    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7124   -5.9332    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4223   -6.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1349   -5.9302    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1331   -5.1070    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4188   -4.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8472   -4.6937    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5621   -5.1054    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 27  1  0     0  0
  4  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
 19 22  2  0     0  0
  4  5  1  0     0  0
 21 20  2  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
 18  2  1  0     0  0
 26 27  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  7  1  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 12 15  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 TTDS00008>
7.43179827593301

><pIC50 value against TTDC00166>
5.90657831483776

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -1.9364   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
 18  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00166>
7.65757731917779

$$$$

          02060813482D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    9.7902  -11.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7891  -11.8315    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5039  -12.2444    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2203  -11.8310    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2175  -11.0005    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5021  -10.5914    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0762  -12.2437    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3618  -11.8289    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6475  -12.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6464  -13.0661    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3655  -13.4790    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0769  -13.0653    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0757  -10.5918    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9321  -13.4789    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2125  -13.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3406  -14.1957    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5240  -12.7620    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9355  -12.2424    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6493  -11.8288    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3610  -12.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0744  -11.8277    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0735  -11.0018    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3534  -10.5906    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6430  -11.0059    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7868  -10.5872    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5025  -10.9976    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2157  -10.5831    0.0000 N   0  0  3  0  0  0           0  0  0
   16.9258  -10.9966    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6369  -10.5856    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6388   -9.7602    0.0000 N   0  0  3  0  0  0           0  0  0
   16.9233   -9.3476    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2059   -9.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3536   -9.3483    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
  4 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12  7  1  0     0  0
 22 25  1  0     0  0
  2  7  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1 13  1  0     0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  7  8  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.11918640771921

><pIC50 value against TTDC00166>
5.79317412396815

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.8500    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0833    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  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 11  2  0     0  0
 10 16  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15 13  2  0     0  0
 16 19  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 12  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
  4  7  1  0     0  0
  9 10  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45593195564972

><pIC50 value against TTDC00166>
7.67778070526608

$$$$

          02060813472D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.4848  -14.4291    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4859  -15.2565    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7711  -15.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0547  -15.2560    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0575  -14.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7729  -14.0164    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3446  -14.0103    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6286  -14.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6288  -15.2428    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0863  -15.6525    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8002  -15.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7945  -14.4080    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0787  -14.0020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7694  -16.4922    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4856  -16.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4862  -17.7281    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7713  -18.1416    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0543  -17.7249    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0573  -16.9020    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2007  -15.6684    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9155  -16.0804    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5168  -15.6461    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5210  -16.4711    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2376  -16.8799    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 11 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.9333   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3625   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9333   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3625   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.2500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6583   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 17  2  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11 22  2  0     0  0
 12  8  2  0     0  0
 13  2  2  0     0  0
 14 10  2  0     0  0
 15  3  2  0     0  0
 16 12  1  0     0  0
 17  4  1  0     0  0
 18 14  1  0     0  0
 19  7  2  0     0  0
 20 27  1  0     0  0
 21 24  1  0     0  0
 22 29  1  0     0  0
 23 28  2  0     0  0
 24  9  2  0     0  0
 25 21  2  0     0  0
 26 16  1  0     0  0
 27 31  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 26  1  0     0  0
 31 30  1  0     0  0
  6 15  1  0     0  0
 12 19  1  0     0  0
 25 14  1  0     0  0
 23 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58

><pIC50 value against TTDC00166>
5

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00166>
5.0087739243075

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
    0.0351   -3.4801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -4.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.8003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.1328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    3.1929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    3.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    2.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2  8  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 17 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 22 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDC00166>
9.22184874961636

$$$$

          02060813482D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   11.8126    0.1481    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8115   -0.6793    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5263   -1.0921    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2427   -0.6788    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2398    0.1517    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5245    0.5609    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0980    0.5604    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.9578   -1.0902    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6716   -0.6766    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3834   -1.0884    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0967   -0.6754    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0959    0.1504    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3757    0.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6654    0.1464    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8092    0.5650    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5248    0.1546    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2381    0.5692    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0919   -1.9165    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0955   -1.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3819   -0.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3788   -2.3272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6646   -1.9159    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6622   -1.0849    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8711   -0.8304    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3845   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9910    0.2336    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5412    0.8483    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1266    1.5616    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3202    1.3876    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
  9 10  2  0     0  0
 22 21  2  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 19  2  1  0     0  0
 17 27  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDC00166>
5.81247927916354

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    9.2111  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2099  -15.1982    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9247  -15.6110    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9229  -13.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6383  -14.3672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6386  -15.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4290  -15.4548    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9174  -14.7823    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4286  -14.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6802  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4647  -13.0756    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1951  -12.6635    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6797  -11.9959    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4660  -12.2515    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0785  -11.6988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9058  -10.8904    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1153  -10.6457    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5062  -11.1920    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4986  -13.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0707  -13.1330    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0735  -13.9623    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7878  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7860  -12.7203    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4977  -13.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3606  -14.3775    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6446  -13.9676    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9317  -14.3828    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2156  -13.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5148  -10.3339    0.0000 F   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDC00166>
9.15490195998574

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00166>
5.28149831113273

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    7.0539  -21.0160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0528  -21.8434    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7677  -22.2564    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7659  -20.6031    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4814  -21.0123    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4816  -21.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2722  -22.1001    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7606  -21.4275    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2718  -20.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5235  -19.9758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3081  -19.7205    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0383  -19.3084    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5230  -18.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3094  -18.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9219  -18.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7493  -17.5350    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9585  -17.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3494  -17.8366    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3413  -20.6037    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9131  -19.7780    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9160  -20.6073    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6304  -21.0159    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6286  -19.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3404  -19.7790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0526  -19.3695    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542  -18.5464    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3376  -18.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6284  -18.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7069  -18.5977    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8794  -19.4046    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6644  -19.6587    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8367  -20.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2668  -19.9574    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4391  -20.7643    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 30 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.80966830182971

><pIC50 value against TTDC00166>
8.74472749489669

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    0.4079   -4.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4067   -5.0609    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1234   -5.4748    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8416   -5.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1216   -3.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8351   -4.2295    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5464   -3.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5455   -2.9940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8273   -2.5840    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1189   -2.9982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2632   -4.2304    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2605   -5.0555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9764   -5.4682    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9731   -3.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4752   -3.9658    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6896   -4.2223    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6920   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4799   -5.3013    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -4.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7283   -3.1784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5113   -2.9169    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2374   -2.5074    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7213   -1.8367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5048   -2.0921    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1156   -1.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9442   -0.7361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1565   -0.4835    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5491   -1.0355    0.0000 C   0  0  0  0  0  0           0  0  0
 13 17  2  0     0  0
  1  2  2  0     0  0
 16 14  2  0     0  0
 14 11  1  0     0  0
 16 17  1  0     0  0
  6  7  2  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  4  6  1  0     0  0
  8  9  2  0     0  0
 15 16  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
  5  1  1  0     0  0
 15 20  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 21 24  1  0     0  0
 23 22  1  0     0  0
 22 20  1  0     0  0
  7 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.83564714421556

><pIC50 value against TTDC00166>
7.63827216398241

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.6500    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1083    1.2458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8000    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.4208    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3958    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3333    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  8  1  0     0  0
 11 20  2  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  4  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  2  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25  9  1  0     0  0
  5  3  1  0     0  0
 18 16  2  0     0  0
 21 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDC00166>
8.31875876262441

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
   16.9609  -21.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9598  -22.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6750  -23.1097    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6732  -21.4559    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3889  -21.8653    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3891  -22.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1800  -22.9534    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6685  -22.2806    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1796  -21.6082    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4313  -20.8284    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2162  -20.5731    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9460  -20.1608    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4308  -19.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2175  -19.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8302  -19.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6575  -18.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8665  -18.1420    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2572  -18.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2482  -21.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8195  -20.6305    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8224  -21.4602    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5370  -21.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5352  -20.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2473  -20.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9596  -20.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9612  -19.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2445  -18.9865    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5350  -19.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2668  -17.8300    0.0000 N   0  0  3  0  0  0           0  0  0
   22.0527  -18.0837    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6606  -17.5307    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4871  -16.7234    0.0000 N   0  0  3  0  0  0           0  0  0
   21.6999  -16.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0862  -17.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0985  -16.1688    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00166>
7.85387196432176

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    8.6611   -9.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6599  -10.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3747  -11.1110    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0912  -10.6977    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0883   -9.8672    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3729   -9.4580    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8012   -9.4520    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5172   -9.8618    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5170  -10.6844    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2322  -11.0941    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9461  -10.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9403   -9.8497    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2245   -9.4437    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3764  -11.9338    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6602  -12.3456    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6597  -13.1698    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3746  -13.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0915  -13.1665    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0885  -12.3437    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9451  -11.1101    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2303  -11.5220    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6517   -9.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3692   -9.8392    0.0000 N   0  0  3  0  0  0           0  0  0
   14.3705  -10.6633    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0838  -11.0705    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7977  -10.6563    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7937   -9.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0757   -9.4186    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 12 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 23 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          02060813472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   15.9307   -8.3021    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9295   -9.1301    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6455   -9.5412    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3588   -9.1296    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3560   -8.2984    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6437   -7.8869    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0701   -7.8809    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7871   -8.2931    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2136   -9.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4977   -9.9546    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7869   -9.1165    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5032   -9.5244    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2182   -9.1109    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2125   -8.2810    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4956   -7.8727    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9359   -9.5180    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6494   -9.1036    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3671   -9.5108    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3058  -10.8469    0.0000 S   0  0  0  0  0  0           0  0  0
   16.6479  -10.3688    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9774  -10.8524    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0469  -11.6440    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2256  -11.6377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8133  -12.3452    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2170  -13.0555    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0415  -13.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4542  -12.3539    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  4  5  1  0     0  0
  9 10  3  0     0  0
 22 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
  3 20  1  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.46852108295774

><pIC50 value against TTDC00166>
6.2518119729938

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0566   -6.1170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4719   -4.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7622   -4.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9796   -5.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4607   -5.2803    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9751   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2276   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0346   -3.6561    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5840   -4.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDC00166>
5.72124639904717

$$$$

          02060813482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.4598  -15.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4609  -16.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7461  -16.5402    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0297  -16.1269    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0325  -15.2963    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7479  -14.8872    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1743  -14.8876    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3145  -16.5382    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6007  -16.1246    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1110  -16.5364    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8244  -16.1235    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8235  -15.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1034  -14.8864    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6070  -15.3017    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5368  -14.8830    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2525  -15.2935    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9657  -14.8789    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6814  -15.2893    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9633  -14.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1730  -16.5426    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9264  -16.2064    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.4789  -16.8191    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0670  -17.5340    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2599  -17.3629    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
  2 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79860287567955

><pIC50 value against TTDC00166>
6.33629907461035

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
    5.3313    2.8276    0.0000 N   0  0
    4.9027    1.0257    0.0000 C   0  0
    5.7289    1.0198    0.0000 N   0  0
    4.3939    1.6769    0.0000 C   0  0
    4.5874    2.4806    0.0000 C   0  0
    3.9889    3.0481    0.0000 C   0  0
    3.1965    2.8132    0.0000 C   0  0
    3.0060    2.0054    0.0000 C   0  0
    3.6060    1.4413    0.0000 C   0  0
    6.0743    2.4628    0.0000 C   0  0
    6.2512    1.6571    0.0000 C   0  0
    7.0722    1.5764    0.0000 C   0  0
    7.4027    2.3323    0.0000 N   0  0
    6.7859    2.8800    0.0000 N   0  0
    4.4893    0.3143    0.0000 C   0  0
    3.6630    0.3191    0.0000 C   0  0
    3.2476   -0.3930    0.0000 C   0  0
    3.6572   -1.1103    0.0000 C   0  0
    4.4867   -1.1111    0.0000 C   0  0
    4.8983   -0.3984    0.0000 C   0  0
    5.7235   -0.3996    0.0000 Cl  0  0
    2.2114    1.7652    0.0000 N   0  3
    2.0223    0.9621    0.0000 O   0  0
    1.6104    2.3306    0.0000 O   0  5
    7.4896    0.8645    0.0000 C   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  2  0
 22 24  1  0
  8 22  1  0
  4  5  2  0
 12 25  1  0
M  CHG  2  22   1  24  -1
M  END

><pIC50 value against TTDS00008>
7.14266750356873

><pIC50 value against TTDC00166>
6.50863830616573

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00166>
9.39794000867204

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -0.7556  -14.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7568  -15.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0419  -15.9527    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0438  -14.2997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6716  -14.7088    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6719  -15.5399    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4624  -15.7965    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9507  -15.1240    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4619  -14.4518    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7135  -13.6725    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4981  -13.4172    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2284  -13.0052    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7130  -12.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4994  -12.5931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1118  -12.0405    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9392  -11.2321    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1486  -10.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5395  -11.5337    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4681  -14.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8960  -13.4747    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8932  -14.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1788  -14.7124    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1806  -13.0619    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4690  -13.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6061  -14.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3221  -14.3093    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0350  -14.7245    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7510  -14.3147    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5482  -10.6755    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9722  -10.1814    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
  3  6  2  0     0  0
 17 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00166>
8.95860731484177

$$$$

          02060813482D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -1.6098   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6109   -5.1898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8961   -5.6027    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1797   -5.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1825   -4.3588    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8979   -3.9497    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3238   -5.6020    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0382   -5.1873    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7525   -5.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7536   -6.4244    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0345   -6.8373    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3231   -6.4237    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3243   -3.9501    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.4679   -6.8373    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.1875   -7.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0594   -7.5540    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8760   -6.1203    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5355   -5.6007    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2493   -5.1871    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9610   -5.5989    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6744   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6735   -4.3601    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9534   -3.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2430   -4.3642    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3868   -3.9455    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1025   -4.3560    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8157   -3.9414    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5314   -4.3518    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8133   -3.1164    0.0000 C   0  0  0  0  0  0           0  0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
  4 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12  7  1  0     0  0
 22 25  1  0     0  0
  2  7  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
  1 13  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00166>
5.94309514866353

$$$$

  SciTegic01161211222D

 27 29  0  0  0  0            999 V2000
    5.4234    1.1922    0.0000 C   0  0
    5.6366    1.9902    0.0000 C   0  0
    5.0527    2.5717    0.0000 C   0  0
    4.2555    2.3565    0.0000 C   0  0
    4.0455    1.5545    0.0000 C   0  0
    4.6308    0.9764    0.0000 C   0  0
    6.0082    0.6102    0.0000 C   0  0
    5.7966   -0.1872    0.0000 N   0  0
    5.0280   -0.4845    0.0000 N   0  0
    5.0731   -1.3083    0.0000 C   0  0
    5.8705   -1.5199    0.0000 N   0  0
    6.3182   -0.8269    0.0000 C   0  0
    4.4333   -1.8290    0.0000 N   0  0
    3.6623   -1.5353    0.0000 C   0  0
    3.5340   -0.7212    0.0000 C   0  0
    2.7640   -0.4273    0.0000 C   0  0
    2.1231   -0.9483    0.0000 C   0  0
    2.2574   -1.7666    0.0000 C   0  0
    3.0275   -2.0566    0.0000 C   0  0
    1.3518   -0.6555    0.0000 S   0  0
    2.0625   -0.2375    0.0000 O   0  0
    0.6333   -1.0625    0.0000 N   0  0
    0.5500   -0.4375    0.0000 O   0  0
    6.8046    0.8257    0.0000 O   0  0
    7.1420   -0.7814    0.0000 N   0  0
    6.4332    2.2048    0.0000 F   0  0
    4.4214    0.1784    0.0000 F   0  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 11 12  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 17 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
  5  6  2  0
 20 23  2  0
  8  9  1  0
  7 24  2  0
 10 11  1  0
 12 25  1  0
 12  8  1  0
  2 26  1  0
  6  1  1  0
  6 27  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

  SciTegic03161210572D

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

><pIC50 value against TTDS00008>
8.25963731050576

><pIC50 value against TTDC00166>
5

$$$$

          02060813472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.2556   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2568   -9.1648    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5419   -9.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8255   -9.1644    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8284   -8.3338    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5437   -7.9247    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1154   -7.9186    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3994   -8.3284    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3997   -9.1511    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3155   -9.5608    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0294   -9.1456    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0236   -8.3163    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3079   -7.9103    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5402  -10.4005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2565  -10.8122    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2570  -11.6365    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5421  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8252  -11.6332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8281  -10.8103    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9716   -9.5768    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6863   -9.9887    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7460   -9.5544    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7502  -10.3794    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667  -10.7883    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4709  -11.6133    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1791  -10.3721    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7574  -12.0277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7596  -12.8490    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4744  -13.2618    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1886  -12.8469    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1880  -12.0192    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 11 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 25 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00166>
5.67778070526608

$$$$

          02060813482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -1.2849    1.4001    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2860    0.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5711    0.1598    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1453    0.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1425    1.4038    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5729    1.8129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9989    0.1605    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7134    0.5752    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4277    0.1640    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4288   -0.6619    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7097   -1.0749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9982   -0.6612    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9994    1.8125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.1432   -1.0749    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.8628   -1.4793    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7347   -1.7916    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5513   -0.3578    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8606    0.1618    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5744    0.5754    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2862    0.1636    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9996    0.5765    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9987    1.4025    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2786    1.8137    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5681    1.3984    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2744    2.6388    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  6  1  1  0     0  0
  1 13  1  0     0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
  4 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12  7  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45842075605342

><pIC50 value against TTDC00166>
5.98296666070122

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -1.5723   -7.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5734   -8.1107    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8586   -8.5235    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8604   -6.8705    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1450   -7.2797    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1448   -8.1107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6457   -8.3673    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1340   -7.6948    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6453   -7.0227    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8969   -6.2433    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6814   -5.9881    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4118   -5.5760    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8964   -4.9084    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6827   -5.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2951   -4.6113    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1225   -3.8029    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3319   -3.5582    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7229   -4.1045    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2847   -6.8711    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7127   -6.0455    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7098   -6.8748    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9955   -7.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9973   -5.6328    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2856   -6.0465    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4227   -7.2900    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1388   -6.8801    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8517   -7.2953    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0800   -4.8654    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2524   -5.6722    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0373   -5.9264    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 15 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.19382002601611

><pIC50 value against TTDC00166>
8.60205999132796

$$$$

          02060813472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -2.2514    2.2709    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2526    1.4435    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5378    1.0306    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8213    1.4440    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8242    2.2745    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5396    2.6836    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1113    2.6897    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6047    2.2799    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5361    0.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2523   -0.2039    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2528   -1.0281    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5379   -1.4416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8210   -1.0249    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8240   -0.2020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9674    1.0316    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6822    0.6196    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3197    1.0475    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6043    1.4560    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3095    2.7019    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0271    2.2971    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0379    1.4631    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7552    1.0556    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  3  9  1  0     0  0
  5  7  1  0     0  0
  2 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
  8 18  1  0     0  0
 17 21  1  0     0  0
 19  8  2  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00166>
5.45593195564972

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   11.9115    0.7325    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0825   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0813   -1.7066    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7963   -2.1196    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7944   -0.4664    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5098   -0.8756    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5101   -1.7066    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3007   -1.9633    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7890   -1.2907    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3002   -0.6186    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5518    0.1609    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3365    0.4161    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667    0.8283    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5513    1.4959    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3378    1.2403    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9502    1.7931    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7776    2.6014    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9869    2.8462    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3778    2.2998    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3699   -0.4670    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9419    0.3587    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9447   -0.4706    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6592   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6574    0.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3690    0.3576    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0812    0.7671    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0827    1.5901    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3662    2.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6571    1.5902    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7391    1.5393    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3517    2.0920    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6965    0.4782    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8688   -0.3286    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2989    0.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4713   -0.6272    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
 20 25  2  0     0  0
 10  6  1  0     0  0
 24 21  2  0     0  0
 11 12  2  0     0  0
 21 22  1  0     0  0
  5  2  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
  2 20  1  0     0  0
  6  7  1  0     0  0
 24 25  1  0     0  0
 12 15  1  0     0  0
 25 26  1  0     0  0
 14 13  1  0     0  0
 26 27  2  0     0  0
 13 11  1  0     0  0
 27 28  1  0     0  0
 10 11  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  3  4  1  0     0  0
  4  7  2  0     0  0
 30  1  1  0     0  0
 30 31  2  0     0  0
 16 30  1  0     0  0
 14 15  2  0     0  0
  1 32  1  0     0  0
  2  3  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
  1 34  1  0     0  0
  6  5  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00166>
7.27572413039921

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    9.4296  -28.4262    0.0000 C   0  0
    9.4296  -29.2535    0.0000 C   0  0
   10.1422  -29.6603    0.0000 N   0  0
   10.1422  -28.0056    0.0000 C   0  0
   10.8548  -28.4262    0.0000 C   0  0
   10.8546  -29.2496    0.0000 C   0  0
   11.6386  -29.5053    0.0000 N   0  0
   12.1227  -28.8357    0.0000 C   0  0
   11.6385  -28.1710    0.0000 C   0  0
   12.0774  -27.4724    0.0000 C   0  0
   12.9042  -27.4999    0.0000 C   0  0
   13.3609  -28.1877    0.0000 O   0  0
   13.4083  -26.8477    0.0000 C   0  0
   14.1855  -27.1347    0.0000 C   0  0
   14.1578  -27.9579    0.0000 C   0  0
   14.8521  -28.3932    0.0000 C   0  0
   15.5791  -28.0064    0.0000 C   0  0
   15.6072  -27.1797    0.0000 C   0  0
   14.9075  -26.7485    0.0000 C   0  0
   14.9359  -25.9217    0.0000 O   0  0
   13.1814  -26.0556    0.0000 O   0  0
   11.8953  -30.2883    0.0000 C   0  0
   10.1427  -27.1838    0.0000 C   0  0
   10.8597  -26.7686    0.0000 C   0  0
   10.8601  -25.9421    0.0000 C   0  0
   10.1442  -25.5297    0.0000 C   0  0
    9.4264  -25.9461    0.0000 C   0  0
    9.4299  -26.7710    0.0000 C   0  0
   10.1430  -24.7025    0.0000 C   0  0
   10.8577  -24.2855    0.0000 N   0  0
    9.4272  -24.2875    0.0000 O   0  0
   11.5735  -24.7004    0.0000 C   0  0
   12.2881  -24.2834    0.0000 C   0  0
   13.0085  -24.6983    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 13 21  2  0
  9 10  1  0
  7 22  1  0
  5  6  2  0
 10 11  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 25 26  2  0
  1  2  1  0
 26 27  1  0
 12 15  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 14 13  1  0
 26 29  1  0
 13 11  1  0
 29 30  1  0
  1  4  2  0
 29 31  2  0
  2  3  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  3  6  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00166>
7.40671393297954

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   15.5111    1.5459    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5099    0.7185    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2247    0.3056    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9412    0.7190    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9383    1.5495    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2229    1.9586    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7970    0.3063    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0826    0.7211    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3683    0.3098    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3672   -0.5160    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0864   -0.9290    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7977   -0.5153    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7965    1.9582    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.6529   -0.9289    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9333   -1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0615   -1.6457    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2448   -0.2120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6563    0.3076    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3701    0.7212    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0819    0.3094    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7952    0.7223    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7944    1.5482    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0742    1.9594    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3638    1.5441    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5076    1.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2233    1.5524    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9366    1.9669    0.0000 N   0  0  0  0  0  0           0  0  0
   22.6522    1.5565    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
  4 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12  7  1  0     0  0
 22 25  1  0     0  0
  2  7  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
  1 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDC00166>
5.97469413473523

$$$$

          02060813482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -3.9573    0.5310    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3645   -0.1892    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9445   -0.8999    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1345    0.5410    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7121   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1159   -0.8930    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5499   -1.5015    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7962   -1.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8966   -0.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2925    0.2356    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2931    1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5794   -0.1735    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1370    0.2398    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1341    1.0703    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5812    1.4795    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0077    1.4790    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8521   -0.1716    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5659    0.2421    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2777   -0.1698    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9910    0.2432    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9902    1.0691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2700    1.4803    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5597    1.0650    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7035    1.4836    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4191    1.0732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1300    2.3128    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1289    1.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8391    1.0761    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5550    1.4855    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5561    2.3108    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8413    2.7267    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2715    2.7216    0.0000 C   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
  5  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 10  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 10 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 26 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00166>
6.74472749489669

$$$$

          02060813482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    6.1194  -15.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1182  -16.3857    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8331  -16.7985    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5495  -16.3852    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5466  -15.5547    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8313  -15.1455    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4048  -15.1460    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2646  -16.7966    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9784  -16.3829    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6902  -16.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4035  -16.3818    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4027  -15.5559    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6825  -15.1447    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9722  -15.5600    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1160  -15.1414    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8316  -15.5518    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5449  -15.1372    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2606  -15.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5425  -14.3122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4062  -16.8009    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6528  -16.4648    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1002  -17.0774    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5122  -17.7923    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3193  -17.6213    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2798  -16.9906    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9319  -18.1738    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
  2 20  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  6  1  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.09854167860389

><pIC50 value against TTDC00166>
6.35753547975788

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    8.0052  -25.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5980  -26.0559    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0180  -26.7666    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8280  -25.3257    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2504  -26.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8466  -26.7597    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4126  -27.3682    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1663  -27.0179    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0659  -26.1930    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6700  -25.6311    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6694  -24.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3831  -26.0402    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0995  -25.6269    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0966  -24.7963    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3813  -24.3872    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9548  -24.3876    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.8146  -26.0382    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5284  -25.6246    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2402  -26.0364    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9535  -25.6235    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9527  -24.7976    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2325  -24.3864    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5222  -24.8017    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6660  -24.3830    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3816  -24.7935    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0949  -24.3789    0.0000 N   0  0  3  0  0  0           0  0  0
   17.8106  -24.7893    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0925  -23.5539    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  5  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 10  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 10 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.50307035192679

><pIC50 value against TTDC00166>
6.1073489661227

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   10.7136   -8.3660    0.0000 C   0  0
   10.7256   -9.1906    0.0000 C   0  0
   11.4439   -9.5891    0.0000 C   0  0
   12.1514   -9.1648    0.0000 C   0  0
   12.1374   -8.3434    0.0000 C   0  0
   11.4166   -7.9410    0.0000 C   0  0
    6.4693   -6.9036    0.0000 C   0  0
    6.4666   -6.0729    0.0000 C   0  0
    5.7485   -5.6589    0.0000 C   0  0
    5.0381   -6.0717    0.0000 C   0  0
    7.1846   -5.6601    0.0000 C   0  0
    7.9043   -6.0704    0.0000 S   0  0
    8.5195   -5.5143    0.0000 C   0  0
    8.1777   -4.7673    0.0000 N   0  0
    7.3590   -4.8486    0.0000 C   0  0
    9.2460   -5.9209    0.0000 N   0  0
    9.2584   -6.7448    0.0000 C   0  0
    9.9792   -7.1441    0.0000 C   0  0  2  0  0  0
    9.9937   -7.9659    0.0000 C   0  0
   10.6854   -6.7189    0.0000 N   0  0
    5.5751   -8.1260    0.0000 C   0  0
    5.7516   -7.3142    0.0000 C   0  0
    5.0387   -6.9017    0.0000 C   0  0
    4.4207   -7.4627    0.0000 N   0  0
    4.7583   -8.2074    0.0000 C   0  0
   12.8736   -9.5657    0.0000 C   0  0
   12.8875  -10.3916    0.0000 F   0  0
   13.5819   -9.1407    0.0000 F   0  0
   13.5867   -9.9784    0.0000 F   0  0
    4.3458   -8.9231    0.0000 O   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19  1  1  0
  4  5  1  0
 18 20  1  1
 22 23  1  0
  9 10  1  0
 10 23  2  0
  2  3  1  0
  8 11  1  0
 12 13  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
  4 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  0
 22  7  2  0
 26 29  1  0
 11 12  1  0
 25 30  2  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00166>
6.60205999132796

$$$$

  SciTegic01181116592D

 22 25  0  0  0  0            999 V2000
    5.3899   -4.9157    0.0000 N   0  0
    4.9614   -6.7177    0.0000 C   0  0
    5.7875   -6.7236    0.0000 N   0  0
    4.4524   -6.0665    0.0000 C   0  0
    4.6460   -5.2627    0.0000 C   0  0
    4.0474   -4.6952    0.0000 C   0  0
    3.2550   -4.9301    0.0000 C   0  0
    3.0645   -5.7379    0.0000 C   0  0
    3.6645   -6.3019    0.0000 C   0  0
    6.1329   -5.2805    0.0000 C   0  0
    6.3099   -6.0863    0.0000 C   0  0
    7.1309   -6.1670    0.0000 C   0  0
    7.4615   -5.4110    0.0000 N   0  0
    6.8446   -4.8632    0.0000 N   0  0
    4.5479   -7.4291    0.0000 C   0  0
    3.7215   -7.4244    0.0000 C   0  0
    3.3061   -8.1364    0.0000 C   0  0
    3.7157   -8.8537    0.0000 C   0  0
    4.5452   -8.8545    0.0000 C   0  0
    4.9570   -8.1418    0.0000 C   0  0
    2.2744   -5.9757    0.0000 N   0  0
    5.7822   -8.1430    0.0000 Cl  0  0
  1 10  1  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
  8 21  1  0
 10 11  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDC00166>
6.41793663708829

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   16.9334  -19.8769    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9323  -20.7043    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6471  -21.1171    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3635  -20.7038    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3607  -19.8733    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6453  -19.4641    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2189  -19.4646    0.0000 Cl  0  0  0  0  0  0           0  0  0
   19.0787  -21.1152    0.0000 N   0  0  0  0  0  0           0  0  0
   19.7925  -20.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5042  -21.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2176  -20.7004    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2167  -19.8746    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4966  -19.4633    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7862  -19.8786    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9300  -19.4600    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6457  -19.8704    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3589  -19.4558    0.0000 N   0  0  3  0  0  0           0  0  0
   24.0746  -19.8663    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3565  -18.6308    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2127  -21.9415    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2163  -21.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5027  -20.6992    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4997  -22.3522    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7855  -21.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7830  -21.1099    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9919  -20.8554    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5053  -21.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9959  -22.2000    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 22 25  2  0     0  0
 10 11  1  0     0  0
 24 23  2  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
 21  2  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00166>
5.75202673363819

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.5652   -7.6666    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5641   -8.4940    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2789   -8.9069    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9953   -8.4935    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9925   -7.6630    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2771   -7.2539    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7054   -7.2478    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4214   -7.6576    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8493   -8.9059    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1345   -9.3179    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4212   -8.4803    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1363   -8.8900    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8502   -8.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8445   -7.6455    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1287   -7.2395    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -8.8836    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -8.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9957   -8.8763    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2787   -9.7319    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5644  -10.1414    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5638  -10.9656    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9927  -10.1395    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000  -10.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2807  -11.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2833  -12.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2750  -13.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042  -12.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542  -12.2042    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
 21 24  2  0     0  0
 22 19  1  0     0  0
 22 23  2  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  1  2  2  0     0  0
 25 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDC00166>
5.72124639904717

$$$$

          02060813472D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   -3.5098  -19.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5109  -20.7148    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7961  -21.1277    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0797  -20.7144    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0825  -19.8838    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7979  -19.4747    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3696  -19.4686    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6536  -19.8784    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7944  -21.9505    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5106  -22.3622    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5112  -23.1865    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7963  -23.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0793  -23.1832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0823  -22.3603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2257  -21.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9405  -21.5387    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0613  -21.1108    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6541  -20.7023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0512  -19.4564    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7688  -19.8612    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7795  -20.6952    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5761  -20.9428    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0577  -20.2617    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5587  -19.5933    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8826  -20.2510    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  3  9  1  0     0  0
  5  7  1  0     0  0
  2 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
  8 18  1  0     0  0
 17 21  1  0     0  0
 19  8  2  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
  6  1  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDC00166>
5.48148606012211

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.4292    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -2.3292    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  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 10  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10 13  1  0     0  0
 11 17  2  0     0  0
 12 18  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17 20  1  0     0  0
 18  5  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 19  1  0     0  0
 22 12  2  0     0  0
 23 25  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28 23  1  0     0  0
  4  9  1  0     0  0
 19 22  1  0     0  0
  7 11  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.3829996588791

><pIC50 value against TTDC00166>
6.46344155742847

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    7.9042   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1917   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5042    0.6333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1875   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 18  2  0     0  0
  7 14  1  0     0  0
  8 23  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  9  2  0     0  0
 14  2  2  0     0  0
 15 11  2  0     0  0
 16  3  2  0     0  0
 17 13  1  0     0  0
 18  4  1  0     0  0
 19  8  1  0     0  0
 20 15  1  0     0  0
 21  7  2  0     0  0
 22 24  1  0     0  0
 23 27  1  0     0  0
 24 10  2  0     0  0
 25 22  2  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
  6 16  1  0     0  0
 21 13  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.24565166428898

><pIC50 value against TTDC00166>
5.28232949699774

$$$$

          05080814042D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   -3.2891  -14.3136    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2903  -15.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5755  -15.5539    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5773  -13.9007    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8618  -14.3099    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8615  -15.1410    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0711  -15.3977    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5826  -14.7251    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0715  -14.0529    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8199  -13.2735    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0353  -13.0182    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3050  -12.6061    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8204  -11.9384    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0340  -12.1940    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5785  -11.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4058  -10.8329    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3847  -10.5881    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9939  -11.1345    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0017  -13.9013    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4297  -13.0757    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4269  -13.9049    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7126  -14.3135    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7144  -12.6628    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0026  -13.0767    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3635  -11.8955    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5358  -12.7024    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9233  -13.2551    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 15 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79588001734407

><pIC50 value against TTDC00166>
7.53760200210104

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -2.8157  -27.3952    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0931  -26.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0819  -26.1668    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5235  -26.9756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5159  -26.1516    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7930  -25.7415    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9597  -24.9273    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7856  -24.8341    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1292  -25.5908    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3615  -25.7647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3624  -24.9352    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6487  -26.1755    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0677  -25.7621    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0648  -24.9316    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6505  -24.5225    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0770  -24.5229    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7828  -26.1735    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4966  -25.7599    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2084  -26.1717    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9217  -25.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9209  -24.9329    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2007  -24.5217    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4904  -24.9370    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6342  -24.5183    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3498  -24.9287    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0631  -24.5142    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7788  -24.9246    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0607  -23.6892    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  5  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  3 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 10  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 10 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.34198860334289

><pIC50 value against TTDC00166>
6.47625353318844

$$$$

          05080814042D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   14.9747  -14.5011    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9735  -15.3284    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6884  -15.7414    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6866  -14.0883    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4020  -14.4974    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4023  -15.3285    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1928  -15.5852    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6812  -14.9126    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1924  -14.2404    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4440  -13.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2286  -13.2057    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9589  -12.7937    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4435  -12.1259    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2299  -12.3815    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8424  -11.8289    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6697  -11.0204    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8791  -10.7756    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2700  -11.3220    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2622  -14.0889    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8342  -13.2632    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8370  -14.0925    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5513  -14.5010    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5495  -12.8504    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2613  -13.2642    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6274  -12.0830    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7997  -12.8899    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1871  -13.4426    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 15 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDC00166>
5.89279003035213

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.5616   -1.0157    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5604   -1.8431    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2758   -2.2539    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9928   -1.8427    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9901   -1.0121    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2740   -0.6009    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2688    0.2213    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9843    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9822    1.4576    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2653    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5492    1.4498    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5547    0.6269    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8421    0.2123    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1294   -0.2064    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2756   -3.0790    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2679   -3.9013    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1007   -3.0830    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4507   -3.0776    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6962    1.8739    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4122    1.4611    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4106    0.6374    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1217    0.2288    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8367    0.6411    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8319    1.4703    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1161    1.8794    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5446    1.8893    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2621    1.4789    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9746    1.8978    0.0000 N   0  0  3  0  0  0           0  0  0
   13.6939    1.4817    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4044    1.8971    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4037    2.7225    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6863    3.1308    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9697    2.7179    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  7  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 13 14  3  0     0  0
  3  4  2  0     0  0
  3 15  1  0     0  0
  7  8  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDC00166>
5.24412514432751

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
    0.1114   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.5170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -3.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -2.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 32 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.82973828460504

><pIC50 value against TTDC00166>
5.55752023093555

$$$$

          02060813472D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.0889   -7.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0901   -7.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3753   -8.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6588   -7.8810    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6617   -7.0505    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3771   -6.6414    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9488   -6.6353    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2328   -7.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8049   -8.2934    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5197   -8.7054    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2330   -7.8678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5178   -8.2775    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1961   -7.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1903   -7.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5255   -6.6270    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9126   -8.2711    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -7.8549    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3416   -8.2638    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3755   -9.1194    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0898   -9.5289    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0903  -10.3531    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6615   -9.5270    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6542  -10.3454    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3735  -10.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708  -11.5958    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
 21 24  2  0     0  0
 22 19  1  0     0  0
 22 23  2  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    8.8417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1375    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0292   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1625   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 28  1  0     0  0
 20 33  1  0     0  0
 21 29  1  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 13  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 34  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
  7  5  1  0     0  0
 11 15  1  0     0  0
  9 12  1  0     0  0
 36 26  1  0     0  0
 16 27  1  0     0  0
 31 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.44855000202713

><pIC50 value against TTDC00166>
5.35379238779332

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   19.4111  -23.1791    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4099  -24.0065    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1247  -24.4194    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1229  -22.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8383  -23.1755    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8386  -24.0065    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6290  -24.2631    0.0000 N   0  0  0  0  0  0           0  0  0
   22.1174  -23.5906    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6286  -22.9185    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8802  -22.1391    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6647  -21.8839    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3951  -21.4718    0.0000 N   0  0  0  0  0  0           0  0  0
   21.8797  -20.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6660  -21.0598    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2785  -20.5071    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1058  -19.6988    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3153  -19.4540    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7062  -20.0004    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6986  -22.7670    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2707  -21.9413    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2735  -22.7706    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9878  -23.1791    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9860  -21.5286    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6977  -21.9424    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5606  -23.1858    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8446  -22.7760    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1317  -23.1912    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4156  -22.7814    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0634  -20.7613    0.0000 C   0  0  0  0  0  0           0  0  0
   24.2357  -21.5681    0.0000 O   0  0  0  0  0  0           0  0  0
   25.0206  -21.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9903  -24.0041    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 22 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.33068311943389

><pIC50 value against TTDC00166>
6.95860731484177

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   -2.4943   -7.9914    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4955   -8.8191    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7803   -9.2322    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7821   -7.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0664   -7.9877    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0661   -8.8192    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2752   -9.0759    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2133   -8.4031    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2757   -7.7305    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0240   -6.9509    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7610   -6.6954    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5093   -6.2832    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0245   -5.6152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7623   -5.8709    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -5.3181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2023   -4.5093    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4113   -4.2644    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1981   -4.8110    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2072   -7.5790    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6357   -6.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6329   -7.5826    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9182   -7.9913    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9201   -6.3400    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2081   -6.7540    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4956   -6.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4941   -5.5210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2109   -5.1090    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9203   -5.5209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1602   -5.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3327   -6.3795    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1179   -6.6337    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.33724216831843

><pIC50 value against TTDC00166>
8.2518119729938

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -4.1223    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1234    1.3477    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4086    0.9348    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6922    1.3481    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6950    2.1787    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4104    2.5878    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9821    2.5939    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2661    2.1841    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4069    0.1120    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1231   -0.2997    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1237   -1.1240    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4088   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6918   -1.1207    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6948   -0.2978    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8382    0.9357    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5530    0.5238    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2663    1.3614    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5512    0.9517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1627    1.3669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1570    2.1962    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5588    2.6022    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8793    0.9581    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.3742    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3082    0.9654    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4079   -2.3625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4125   -3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5829   -2.3643    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2329   -2.3647    0.0000 N   0  0  0  0  0  0           0  0  0
 14  9  1  0     0  0
  3  9  1  0     0  0
  5  7  1  0     0  0
  2 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
  7  8  1  0     0  0
  8 17  2  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 21  8  1  0     0  0
 10 11  1  0     0  0
 19 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 12 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  1  2  2  0     0  0
 25 27  1  0     0  0
 13 14  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDC00166>
5.79588001734407

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -3.5293    0.1244    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5304   -0.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8192   -1.1178    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1023   -0.7024    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1052    0.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8210    0.5351    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8263    1.3572    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1110    1.7733    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1130    2.5975    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8298    3.0066    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5458    2.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5362    1.7668    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2488    1.3481    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9614    0.9336    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8194   -1.9428    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8273   -2.7651    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9945   -1.9468    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6444   -1.9415    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3991    3.0097    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6830    2.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6847    1.7774    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0304    1.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7454    1.7810    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7407    2.6102    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    3.0151    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4620    1.3692    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4651    0.5442    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1775    0.1366    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1775   -0.6891    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8900   -1.1009    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6058   -0.6871    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6046    0.1389    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8876    0.5510    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  7  1  0     0  0
 23 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 13 14  3  0     0  0
  3  4  2  0     0  0
  3 15  1  0     0  0
  7  8  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDC00166>
5.38721614328026

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -5.0798  -20.3297    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8031  -20.7314    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8158  -21.5568    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3727  -20.7507    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3819  -21.5747    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1055  -21.9835    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9404  -22.7980    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1147  -22.8926    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7696  -22.1366    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6532  -20.3470    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6514  -19.5166    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9378  -20.7569    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2213  -20.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2242  -19.5130    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9396  -19.1039    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3660  -19.1043    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5062  -20.7549    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7924  -20.3413    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0806  -20.7531    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6327  -20.3402    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6319  -19.5143    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0883  -19.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7987  -19.5184    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3451  -19.0997    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0608  -19.5101    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7741  -19.0956    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4897  -19.5060    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7717  -18.2706    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  5  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  4 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 10  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 10 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.66554624884907

><pIC50 value against TTDC00166>
6.26760624017703

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   19.8185    1.7358    0.0000 N   0  0
   19.3900   -0.0662    0.0000 C   0  0
   20.2161   -0.0721    0.0000 N   0  0
   18.8810    0.5850    0.0000 C   0  0
   19.0746    1.3888    0.0000 C   0  0
   18.4760    1.9564    0.0000 C   0  0
   17.6836    1.7214    0.0000 C   0  0
   17.4931    0.9136    0.0000 C   0  0
   18.0931    0.3496    0.0000 C   0  0
   20.5615    1.3710    0.0000 C   0  0
   20.7385    0.5652    0.0000 C   0  0
   21.5595    0.4845    0.0000 C   0  0
   21.8901    1.2405    0.0000 N   0  0
   21.2733    1.7883    0.0000 N   0  0
   18.9765   -0.7776    0.0000 C   0  0
   18.1501   -0.7729    0.0000 C   0  0
   17.7347   -1.4850    0.0000 C   0  0
   18.1443   -2.2022    0.0000 C   0  0
   18.9738   -2.2030    0.0000 C   0  0
   19.3856   -1.4904    0.0000 C   0  0
   20.2108   -1.4916    0.0000 F   0  0
   16.7059    0.6775    0.0000 C   0  0
   15.9157    0.4396    0.0000 N   0  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  3  0
  8 22  1  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDC00166>
6.85698519974591

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    8.8694  -22.5041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8682  -23.3315    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5831  -23.7444    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5813  -22.0914    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2966  -22.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2969  -23.3315    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0874  -23.5881    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5757  -22.9156    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0869  -22.2435    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3385  -21.4641    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1231  -21.2089    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8534  -20.7968    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3380  -20.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1244  -20.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7368  -19.8321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5642  -19.0238    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7736  -18.7790    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1645  -19.3254    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1569  -22.0920    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7290  -21.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7318  -22.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4462  -22.5041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4444  -20.8536    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1560  -21.2674    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0189  -22.5108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3029  -22.1010    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5900  -22.5162    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2998  -21.2760    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5217  -20.0863    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6940  -20.8931    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4789  -21.1472    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 26 28  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

          02060813472D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    6.2569  -20.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2557  -21.6190    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9706  -22.0319    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6870  -21.6185    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6841  -20.7880    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9688  -20.3789    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3971  -20.3728    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1131  -20.7826    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9723  -22.8547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2560  -23.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2555  -24.0906    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9704  -24.5041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6873  -24.0874    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6844  -23.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5409  -22.0309    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8262  -22.4429    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8280  -22.0150    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1126  -21.6065    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8179  -20.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5355  -20.7654    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5462  -21.5994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2635  -22.0069    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2692  -22.8319    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  3  9  1  0     0  0
  5  7  1  0     0  0
  2 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
  8 18  1  0     0  0
 17 21  1  0     0  0
 19  8  2  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30980391997149

><pIC50 value against TTDC00166>
5.48148606012211

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.0042    0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4583    1.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4250    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4583    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    1.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    2.7708    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    1.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    4.3917    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  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  2  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 27  2  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25  8  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
  4  3  1  0     0  0
 17 19  2  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDC00166>
8.52287874528034

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.4750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 27  1  0     0  0
 19 32  1  0     0  0
 20 28  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 18  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 29  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 35 26  1  0     0  0
 25 36  1  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.83863199776503

><pIC50 value against TTDC00166>
5.90274269030658

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -3.7739   -7.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7751   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0638   -9.0649    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3469   -8.6495    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3497   -7.8190    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0656   -7.4120    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0710   -6.5899    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3555   -6.1738    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3576   -5.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0743   -4.9404    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7863   -5.3574    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7808   -6.1802    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4933   -6.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2060   -7.0134    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0640   -9.8899    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0719  -10.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2391   -9.8938    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8890   -9.8886    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6436   -4.9374    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9276   -5.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9294   -6.1697    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2141   -6.5824    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5009   -6.1660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4961   -5.3368    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2197   -4.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2174   -6.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2205   -7.4028    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9371   -7.8104    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0261   -8.6293    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8338   -8.7969    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2415   -8.0803    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6857   -7.4725    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4142   -9.1851    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6284   -8.9304    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  7  1  0     0  0
 23 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 13 14  3  0     0  0
  3  4  2  0     0  0
  3 15  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 28  1  0     0  0
  7  8  2  0     0  0
 29 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDC00166>
5.31875876262441

$$$$

          02060813472D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   16.7486  -18.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7474  -18.8732    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4622  -19.2860    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1787  -18.8727    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1758  -18.0422    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4604  -17.6330    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8887  -17.6270    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6047  -18.0368    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0326  -19.2851    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3178  -19.6970    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6045  -18.8594    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3197  -19.2691    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0336  -18.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0278  -18.0247    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3120  -17.6187    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7501  -19.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4625  -18.8466    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1791  -19.2555    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4671  -20.1110    0.0000 C   0  0  3  0  0  0           0  0  0
   17.4625  -20.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2921  -20.1109    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6421  -20.1138    0.0000 C   0  0  0  0  0  0           0  0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  3  0     0  0
 19 21  1  0     0  0
  2  3  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDC00166>
5.95860731484178

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00008>
8.02594909720712

><pIC50 value against TTDC00166>
8.49485002168009

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00166>
5.79588001734407

$$$$

          11280715412D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.7708    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    1.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    2.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  9  2  0     0  0
  7 15  2  0     0  0
  8 16  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13 11  2  0     0  0
 14  2  2  0     0  0
 15  3  1  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 22  1  0     0  0
 19  4  2  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 10  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00166>
6.30102999566398

$$$$

          11280715412D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.4583   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -0.8375    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9250    0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    1.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  7  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 14  2  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 12  2  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19 23  1  0     0  0
 20 22  1  0     0  0
 21 13  1  0     0  0
 22 11  2  0     0  0
 23 18  1  0     0  0
 24 20  2  0     0  0
  4  3  2  0     0  0
 16  8  2  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.14996674231023

><pIC50 value against TTDC00166>
5.09258863922541

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -0.5375    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5375    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -0.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9708    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5375   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.1417    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  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  6  2  0     0  0
  9  2  1  0     0  0
 10 14  1  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 28  1  0     0  0
 14 21  2  0     0  0
 15 20  1  0     0  0
 16  5  2  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 11  2  0     0  0
 25 27  1  0     0  0
 26 30  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
  4  8  1  0     0  0
 18 24  1  0     0  0
 15 10  2  0     0  0
 29 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.29843201494407

><pIC50 value against TTDC00166>
5.90657831483776

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   18.2736   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2724   -9.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9872   -9.8444    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9854   -8.1914    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7008   -8.6005    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7011   -9.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4915   -9.6881    0.0000 N   0  0  0  0  0  0           0  0  0
   20.9799   -9.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4911   -8.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7427   -7.5641    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5272   -7.3089    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2576   -6.8968    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7422   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5285   -6.4848    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1410   -5.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9683   -5.1238    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1778   -4.8790    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5687   -5.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5611   -8.1920    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1332   -7.3663    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1360   -8.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8503   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8485   -6.9536    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5602   -7.3674    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4231   -8.6108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7071   -8.2010    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9942   -8.6162    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2781   -8.2064    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5773   -4.5672    0.0000 N   0  0  3  0  0  0           0  0  0
   23.3628   -4.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9704   -4.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7970   -3.4611    0.0000 N   0  0  3  0  0  0           0  0  0
   23.0102   -3.2098    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3968   -3.7655    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4081   -2.9068    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00166>
8.52287874528034

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -2.6891   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6903   -2.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9754   -2.5571    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9772   -0.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2618   -1.3131    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2615   -2.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4710   -2.4008    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0174   -1.7282    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4714   -1.0561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2198   -0.2766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5647   -0.0214    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7050    0.3907    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2203    1.0584    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5660    0.8028    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1786    1.3555    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0059    2.1639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2153    2.4087    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3938    1.8622    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4016   -0.9046    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8296   -0.0788    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8268   -0.9082    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1125   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1143    0.3339    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4025   -0.0799    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6905    0.3295    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6889    1.1526    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4053    1.5645    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1145    1.1527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9674    1.1018    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1399    0.2949    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5800    1.6544    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9247    0.0407    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0971   -0.7662    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5374    0.5934    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 29 31  2  0     0  0
 15 29  1  0     0  0
  1  2  2  0     0  0
 30 32  1  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
  5  4  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDC00166>
7.4089353929735

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.5458    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167    1.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2583   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.1083    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  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  6  2  0     0  0
  8  2  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13  5  2  0     0  0
 14 10  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  9  2  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 11  2  0     0  0
 24 19  1  0     0  0
 25 21  2  0     0  0
  4  7  1  0     0  0
 14 18  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69680394257951

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -1.0375   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4625    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -4.2167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    1.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 15  2  0     0  0
 10 20  2  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 10  1  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 24  1  0     0  0
 24 11  2  0     0  0
 25 22  1  0     0  0
 26 23  2  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 16  4  2  0     0  0
 18  6  2  0     0  0
 26 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.37

><pIC50 value against TTDC00166>
5.43297363384094

$$$$

          02060813472D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    6.4444    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4432    1.1352    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1581    0.7223    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8745    1.1356    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8716    1.9662    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1563    2.3753    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5846    2.3814    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3006    1.9716    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7284    0.7232    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0137    0.3113    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3003    1.1489    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0155    0.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7294    1.1544    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7236    1.9837    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0079    2.3897    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4460    0.7456    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1583    1.1617    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8749    0.7529    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1602   -0.0990    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4927   -0.5837    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7474   -1.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5725   -1.3686    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8275   -0.5841    0.0000 S   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 19 20  2  0     0  0
  2  9  1  0     0  0
  4  5  1  0     0  0
  9 10  3  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
  3 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.08618614761628

><pIC50 value against TTDC00166>
6.32790214206428

$$$$

          02060813472D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.5702  -17.4327    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5690  -18.2606    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2849  -18.6717    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9983  -18.2602    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9955  -17.4291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2831  -17.0176    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7095  -17.0115    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4265  -17.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8532  -18.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1374  -19.0851    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4262  -18.2469    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1425  -18.6549    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8574  -18.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8518  -17.4117    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1349  -17.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5751  -18.6485    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2885  -18.2342    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0061  -18.6412    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2898  -19.4972    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6210  -19.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9541  -19.9844    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7002  -20.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8777  -20.7669    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4679  -21.4772    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8752  -22.1867    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7009  -22.1856    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1112  -21.4788    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 19 20  2  0     0  0
  2  9  1  0     0  0
  4  5  1  0     0  0
  9 10  3  0     0  0
 20 23  1  0     0  0
 22 21  1  0     0  0
 21 19  1  0     0  0
  3 19  1  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00166>
5.76955107862173

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
   13.0791   -4.9573    0.0000 N   0  0
   12.6506   -6.7594    0.0000 C   0  0
   13.4767   -6.7652    0.0000 N   0  0
   12.1416   -6.1081    0.0000 C   0  0
   12.3353   -5.3043    0.0000 C   0  0
   11.7366   -4.7368    0.0000 C   0  0
   10.9442   -4.9718    0.0000 C   0  0
   10.7537   -5.7796    0.0000 C   0  0
   11.3537   -6.3436    0.0000 C   0  0
   13.8221   -5.3222    0.0000 C   0  0
   13.9991   -6.1280    0.0000 C   0  0
   14.8201   -6.2087    0.0000 C   0  0
   15.1507   -5.4527    0.0000 N   0  0
   14.5339   -4.9049    0.0000 N   0  0
   12.2371   -7.4708    0.0000 C   0  0
   11.4108   -7.4660    0.0000 C   0  0
   10.9954   -8.1780    0.0000 C   0  0
   11.4050   -8.8954    0.0000 C   0  0
   12.2344   -8.8962    0.0000 C   0  0
   12.6462   -8.1835    0.0000 C   0  0
   13.4714   -8.1846    0.0000 Cl  0  0
    9.9644   -6.0165    0.0000 N   0  0
    9.2398   -5.6217    0.0000 C   0  0
    8.5355   -6.0518    0.0000 C   0  0
    9.2194   -4.7968    0.0000 O   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  8 22  1  0
  1 10  1  0
 22 23  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDC00166>
6.45345733652187

$$$$

          02060813472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.8777   -2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8766   -3.6857    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5914   -4.0985    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3078   -3.6852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3050   -2.8547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5896   -2.4455    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0179   -2.4395    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7339   -2.8493    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7337   -3.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4488   -4.0816    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1627   -3.6664    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1570   -2.8372    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4412   -2.4312    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5931   -4.9213    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8769   -5.3331    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8763   -6.1573    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5912   -6.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3082   -6.1540    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3052   -5.3312    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1618   -4.0976    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4470   -4.5095    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8793   -4.0753    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8835   -4.9002    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6001   -5.3091    0.0000 N   0  0  3  0  0  0           0  0  0
   13.6913   -6.1289    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4991   -6.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9080   -5.5797    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3528   -4.9695    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  9 10  1  0     0  0
 20 21  3  0     0  0
  2  3  1  0     0  0
 11 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDC00166>
5.18708664335715

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -1.8083    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    3.4833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000    3.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2875    4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4500    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250    5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 28  1  0     0  0
 19 31  1  0     0  0
 20 30  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 33  1  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
 32 20  1  0     0  0
 33 19  1  0     0  0
 34 27  1  0     0  0
 35 23  2  0     0  0
 36 24  2  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 14 11  1  0     0  0
 38 26  2  0     0  0
 37 25  2  0     0  0
 29 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85078088734462

><pIC50 value against TTDC00166>
6.61978875828839

$$$$

          02060813482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.9090  -21.0154    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1880  -20.6095    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4782  -21.0308    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9206  -21.8382    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2137  -22.2618    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4866  -21.8594    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8791  -22.4266    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2309  -23.1796    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0556  -23.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6182  -20.5940    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6194  -19.7666    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3331  -21.0069    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0495  -20.5935    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0466  -19.7630    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3313  -19.3539    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9048  -19.3543    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7646  -21.0049    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4784  -20.5913    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1902  -21.0031    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9035  -20.5902    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9027  -19.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1825  -19.3531    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4722  -19.7684    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6160  -19.3497    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3316  -19.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0449  -19.3456    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7606  -19.7560    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0425  -18.5206    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  5  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  1 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 10  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 10 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.98716277529483

><pIC50 value against TTDC00166>
6.07211658966929

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.1875   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -3.3625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458    0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    0.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0500   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7 18  2  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10 25  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  9  2  0     0  0
 14  2  2  0     0  0
 15 12  2  0     0  0
 16  3  2  0     0  0
 17 13  1  0     0  0
 18  4  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21  8  2  0     0  0
 22 28  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 29  1  0     0  0
 28 17  1  0     0  0
 29 11  2  0     0  0
 30 27  2  0     0  0
  7 16  1  0     0  0
 21 13  1  0     0  0
 30 15  1  0     0  0
 10 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63

><pIC50 value against TTDC00166>
5.25065023940252

$$$$
