
          11280715542D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2750   -1.1000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8875   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    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 12  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 16  1  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 11  1  0     0  0
 13 19  1  0     0  0
 14 24  1  0     0  0
 15  5  1  0     0  0
 16 22  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 29  1  0     0  0
 23 28  2  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27  4  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30  8  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 30  2  0     0  0
  6 10  2  0     0  0
  5 13  2  0     0  0
 12 31  2  0     0  0
 16 23  1  0     0  0
 14 25  1  0     0  0
M  END

><pIC50 value against TTDC00006>
8.04575749056067

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

  SciTegic01161211233D

 21 24  0  0  0  0            999 V2000
    6.9956   -5.6237    0.0000 C   0  0
    6.2810   -6.8663    0.0000 C   0  0
    6.2823   -6.0357    0.0000 C   0  0
    5.4927   -5.7779    0.0000 O   0  0
    5.4907   -7.1217    0.0000 O   0  0
    7.7424   -6.0418    0.0000 C   0  0
    8.4230   -7.2752    0.0000 C   0  0
    9.0008   -6.5024    0.0000 N   0  0
    8.5389   -5.8150    0.0000 C   0  0
    7.7122   -6.8672    0.0000 C   0  0
    6.9965   -7.2778    0.0000 C   0  0
    8.4256   -8.0990    0.0000 C   0  0
    7.7091   -8.5148    0.0000 C   0  0
    6.9982   -8.1025    0.0000 C   0  0
    6.2877   -8.5119    0.0000 C   0  0
    6.2870   -9.3335    0.0000 C   0  0
    7.0027   -9.7440    0.0000 C   0  0
    7.7102   -9.3321    0.0000 C   0  0
    8.8230   -5.0387    0.0000 O   0  0
    5.3175   -7.9301    0.0000 C   0  0
    5.5716   -9.7477    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
 10 11  1  0
 11 14  1  0
  5  2  1  0
 13 12  1  0
 12  7  2  0
  6 10  2  0
  2  3  1  0
 13 14  2  0
  2 11  2  0
 14 15  1  0
 15 16  2  0
  6  1  1  0
 16 17  1  0
 10  7  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  9 19  2  0
  8  9  1  0
  5 20  1  0
  9  6  1  0
 16 21  1  0
M  END

><pIC50 value against TTDC00006>
5.30102999566398

><pIC50 value against TTDC00165>
5.84771165561694

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   11.9928    0.6875    0.0000 C   0  0
   11.9916   -0.1400    0.0000 C   0  0
   12.7045   -0.5530    0.0000 N   0  0
   13.4239   -0.1396    0.0000 C   0  0
   13.4207    0.6916    0.0000 N   0  0
   12.7025    1.1003    0.0000 C   0  0
   14.1386   -0.5514    0.0000 N   0  0
   14.8527   -0.1383    0.0000 C   0  0
   15.5652   -0.5551    0.0000 C   0  0
   16.2788   -0.1426    0.0000 C   0  0
   16.2785    0.6833    0.0000 C   0  0
   15.5586    1.0949    0.0000 C   0  0
   14.8480    0.6801    0.0000 C   0  0
   12.6986    1.9253    0.0000 C   0  0
   13.3652    2.4139    0.0000 S   0  0
   13.1066    3.1973    0.0000 C   0  0
   12.2816    3.1935    0.0000 N   0  0
   12.0305    2.4078    0.0000 C   0  0
   11.3115    2.0028    0.0000 C   0  0
   13.5884    3.8671    0.0000 C   0  0
   16.9920    1.0973    0.0000 N   0  0
   17.7074    0.6865    0.0000 C   0  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00165>
6.07572071393812

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   -5.8647  -24.5701    0.0000 C   0  0
   -5.8678  -25.3975    0.0000 C   0  0
   -5.1559  -25.8120    0.0000 N   0  0
   -4.4358  -25.4002    0.0000 C   0  0
   -4.4371  -24.5693    0.0000 N   0  0
   -5.1541  -24.1590    0.0000 C   0  0
   -3.7220  -25.8136    0.0000 N   0  0
   -3.0071  -25.4022    0.0000 C   0  0
   -2.2957  -25.8205    0.0000 C   0  0
   -1.5813  -25.4097    0.0000 C   0  0
   -1.5798  -24.5840    0.0000 C   0  0
   -2.2986  -24.1708    0.0000 C   0  0
   -3.0101  -24.5840    0.0000 C   0  0
   -5.1562  -23.3341    0.0000 C   0  0
   -4.4886  -22.8470    0.0000 S   0  0
   -4.7452  -22.0629    0.0000 C   0  0
   -5.5703  -22.0652    0.0000 N   0  0
   -5.8231  -22.8502    0.0000 C   0  0
   -6.5430  -23.2534    0.0000 C   0  0
   -4.3177  -21.3571    0.0000 N   0  0
   -0.8654  -24.1716    0.0000 N   0  0
   -0.1544  -24.5866    0.0000 C   0  0
    0.5578  -24.1777    0.0000 C   0  0
    0.5621  -23.3525    0.0000 N   0  0
   -0.1520  -22.9378    0.0000 C   0  0
   -0.8705  -23.3483    0.0000 C   0  0
    1.2781  -22.9427    0.0000 C   0  0
    1.9910  -23.3544    0.0000 O   0  0
    1.2814  -22.1145    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00006>
8.11918640771921

><pIC50 value against TTDC00165>
5.9037854146536

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2453    3.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.5348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.7718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.8581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8707   -3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

><pIC50 value against TTDC00006>
7.13667713987954

><pIC50 value against TTDC00165>
7.27572413039921

$$$$

          11280715542D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.5917    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  2  1  0     0  0
  8 14  1  0     0  0
  9  6  1  0     0  0
 10 15  1  0     0  0
 11 20  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 19  2  0     0  0
 15  6  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26  7  2  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
  5  9  2  0     0  0
  4 10  2  0     0  0
 30 23  1  0     0  0
 18 14  1  0     0  0
 11 21  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00165>
6.46852108295774

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
    3.1197   -4.4229    0.0000 C   0  0
    3.1184   -5.2505    0.0000 C   0  0
    3.8314   -5.6633    0.0000 N   0  0
    4.5507   -5.2499    0.0000 C   0  0
    4.5475   -4.4189    0.0000 N   0  0
    3.8294   -4.0100    0.0000 C   0  0
    5.2656   -5.6618    0.0000 N   0  0
    5.9796   -5.2486    0.0000 C   0  0
    6.6920   -5.6654    0.0000 C   0  0
    7.4057   -5.2529    0.0000 C   0  0
    7.4054   -4.4270    0.0000 C   0  0
    6.6855   -4.0154    0.0000 C   0  0
    5.9748   -4.4302    0.0000 C   0  0
    3.8254   -3.1850    0.0000 C   0  0
    4.4920   -2.6964    0.0000 S   0  0
    4.2334   -1.9130    0.0000 C   0  0
    3.4084   -1.9168    0.0000 N   0  0
    3.1573   -2.7027    0.0000 C   0  0
    2.4384   -3.1075    0.0000 C   0  0
    4.7152   -1.2433    0.0000 C   0  0
    8.1189   -4.0130    0.0000 O   0  0
    8.8343   -4.4238    0.0000 C   0  0
    6.6818   -3.1904    0.0000 O   0  0
    7.3945   -2.7747    0.0000 C   0  0
    8.1203   -5.6652    0.0000 O   0  0
    8.1207   -6.4902    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
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  3  4  2  0
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 10 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00006>
9.39794000867204

><pIC50 value against TTDC00165>
6.1765257708297

$$$$

          11280715542D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7125    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  6  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 17  1  0     0  0
 16 15  1  0     0  0
 17 13  2  0     0  0
 18 11  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  5  7  2  0     0  0
  4  8  2  0     0  0
 25 26  1  0     0  0
 15 21  2  0     0  0
M  END

><pIC50 value against TTDC00006>
9.22184874961636

><pIC50 value against TTDC00165>
6.45593195564972

$$$$

          11280715542D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5667   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.9625    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  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12 24  1  0     0  0
 13  5  1  0     0  0
 14 23  1  0     0  0
 15  7  2  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22 28  1  0     0  0
 23 29  2  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
 27 20  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 12  1  0     0  0
  9  7  1  0     0  0
 17 20  1  0     0  0
 21 27  1  0     0  0
  5 11  2  0     0  0
 22 14  2  0     0  0
 25 12  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.4089353929735

><pIC50 value against TTDC00165>
7.53760200210104

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    3.9100  -24.6861    0.0000 C   0  0
    3.9070  -25.5136    0.0000 C   0  0
    4.6189  -25.9280    0.0000 N   0  0
    5.3390  -25.5164    0.0000 C   0  0
    5.3378  -24.6853    0.0000 N   0  0
    4.6207  -24.2749    0.0000 C   0  0
    6.0529  -25.9298    0.0000 N   0  0
    6.7678  -25.5182    0.0000 C   0  0
    7.4792  -25.9366    0.0000 C   0  0
    8.1937  -25.5258    0.0000 C   0  0
    8.1953  -24.7000    0.0000 C   0  0
    7.4764  -24.2868    0.0000 C   0  0
    6.7649  -24.6999    0.0000 C   0  0
    4.6186  -23.4500    0.0000 C   0  0
    5.2862  -22.9630    0.0000 S   0  0
    5.0296  -22.1787    0.0000 C   0  0
    4.2045  -22.1810    0.0000 N   0  0
    3.9516  -22.9662    0.0000 C   0  0
    3.2318  -23.3693    0.0000 C   0  0
    5.4571  -21.4729    0.0000 N   0  0
    8.9096  -24.2876    0.0000 N   0  0
    9.6207  -24.7026    0.0000 C   0  0
   10.3330  -24.2936    0.0000 C   0  0
   10.3373  -23.4684    0.0000 N   0  0
    9.6231  -23.0537    0.0000 C   0  0
    8.9046  -23.4643    0.0000 C   0  0
   11.0533  -23.0587    0.0000 C   0  0
   11.7662  -23.4704    0.0000 O   0  0
   11.0566  -22.2303    0.0000 C   0  0
    6.2819  -21.4904    0.0000 C   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
  6 14  1  0
 20 30  1  0
M  END

><pIC50 value against TTDC00006>
7.92081875395237

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00006>
8.09691001300806

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   11.7362   -5.2157    0.0000 C   0  0
   11.7349   -6.0433    0.0000 C   0  0
   12.4479   -6.4563    0.0000 N   0  0
   13.1672   -6.0428    0.0000 C   0  0
   13.1641   -5.2117    0.0000 N   0  0
   12.4459   -4.8030    0.0000 C   0  0
   13.8821   -6.4546    0.0000 N   0  0
   14.5962   -6.0415    0.0000 C   0  0
   15.3086   -6.4582    0.0000 C   0  0
   16.0222   -6.0459    0.0000 C   0  0
   16.0219   -5.2200    0.0000 C   0  0
   15.3020   -4.8083    0.0000 C   0  0
   14.5913   -5.2231    0.0000 C   0  0
   12.4421   -3.9780    0.0000 C   0  0
   13.1087   -3.4893    0.0000 S   0  0
   12.8502   -2.7055    0.0000 C   0  0
   12.0250   -2.7097    0.0000 N   0  0
   11.7738   -3.4955    0.0000 C   0  0
   11.0549   -3.9003    0.0000 C   0  0
   13.2596   -1.9893    0.0000 N   0  0
   16.7354   -4.8058    0.0000 O   0  0
   17.4509   -5.2168    0.0000 C   0  0
   15.2984   -3.9833    0.0000 O   0  0
   16.0110   -3.5676    0.0000 C   0  0
   16.7369   -6.4580    0.0000 O   0  0
   16.7372   -7.2830    0.0000 C   0  0
   14.0846   -1.9857    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00006>
9

><pIC50 value against TTDC00165>
6.01999662841625

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
    0.5126    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.2685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
8.16115090926274

><pIC50 value against TTDC00165>
6.01772876696043

$$$$

          11280715542D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7125    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  2  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  2  0     0  0
 18 23  1  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24 10  1  0     0  0
 25 28  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 31 32  1  0     0  0
 12 17  1  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDC00006>
8.22184874961636

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   11.3741  -11.8431    0.0000 C   0  0
   11.3729  -12.6708    0.0000 C   0  0
   12.0858  -13.0837    0.0000 N   0  0
   12.8052  -12.6702    0.0000 C   0  0
   12.8020  -11.8392    0.0000 N   0  0
   12.0838  -11.4304    0.0000 C   0  0
   13.5200  -13.0820    0.0000 N   0  0
   14.2341  -12.6689    0.0000 C   0  0
   14.9465  -13.0857    0.0000 C   0  0
   15.6601  -12.6733    0.0000 C   0  0
   15.6599  -11.8474    0.0000 C   0  0
   14.9399  -11.4357    0.0000 C   0  0
   14.2293  -11.8505    0.0000 C   0  0
   12.0800  -10.6054    0.0000 C   0  0
   12.7466  -10.1167    0.0000 S   0  0
   12.4882   -9.3330    0.0000 C   0  0
   11.6630   -9.3371    0.0000 N   0  0
   11.4118  -10.1230    0.0000 C   0  0
   10.6928  -10.5278    0.0000 C   0  0
   12.9698   -8.6633    0.0000 C   0  0
   16.3733  -11.4333    0.0000 N   0  0
   17.0855  -11.8468    0.0000 C   0  0
   17.7968  -11.4361    0.0000 C   0  0
   17.7992  -10.6108    0.0000 O   0  0
   17.0840  -10.1977    0.0000 C   0  0
   16.3664  -10.6099    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00006>
8.39794000867204

><pIC50 value against TTDC00165>
5.66354026615147

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    3.1104  -11.9162    0.0000 C   0  0
    3.1092  -12.7439    0.0000 C   0  0
    3.8220  -13.1567    0.0000 N   0  0
    4.5414  -12.7433    0.0000 C   0  0
    4.5382  -11.9123    0.0000 N   0  0
    3.8201  -11.5034    0.0000 C   0  0
    5.2562  -13.1551    0.0000 N   0  0
    5.9703  -12.7420    0.0000 C   0  0
    6.6827  -13.1588    0.0000 C   0  0
    7.3963  -12.7463    0.0000 C   0  0
    7.3961  -11.9204    0.0000 C   0  0
    6.6761  -11.5088    0.0000 C   0  0
    5.9655  -11.9236    0.0000 C   0  0
    3.8162  -10.6785    0.0000 C   0  0
    4.4828  -10.1899    0.0000 S   0  0
    4.2244   -9.4061    0.0000 C   0  0
    3.3992   -9.4103    0.0000 N   0  0
    3.1481  -10.1961    0.0000 C   0  0
    2.4291  -10.6009    0.0000 C   0  0
    4.6337   -8.6898    0.0000 N   0  0
    5.4587   -8.6863    0.0000 C   0  0
    5.8681   -7.9700    0.0000 C   0  0
    8.1095  -11.5064    0.0000 C   0  0
    8.8249  -11.9172    0.0000 N   0  0
    9.5385  -11.5032    0.0000 C   0  0
   10.2560  -11.9122    0.0000 O   0  0
    9.5388  -10.6763    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 11 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 12 13  2  0
 25 26  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00006>
8.30102999566398

><pIC50 value against TTDC00165>
7.42021640338319

$$$$

  SciTegic01161211253D

 21 25  0  0  0  0            999 V2000
   -2.8246    3.8041    0.0000 C   0  0
   -3.5392    2.5614    0.0000 C   0  0
   -3.5379    3.3920    0.0000 C   0  0
   -4.3276    3.6500    0.0000 O   0  0
   -4.8169    2.9786    0.0000 C   0  0
   -4.3296    2.3059    0.0000 O   0  0
   -2.0778    3.3859    0.0000 C   0  0
   -1.3971    2.1525    0.0000 C   0  0
   -0.8192    2.9253    0.0000 N   0  0
   -1.2812    3.6128    0.0000 C   0  0
   -2.1079    2.5606    0.0000 C   0  0
   -2.8237    2.1498    0.0000 C   0  0
   -1.3945    1.3286    0.0000 C   0  0
   -2.1110    0.9128    0.0000 C   0  0
   -2.8220    1.3252    0.0000 C   0  0
   -3.5325    0.9156    0.0000 C   0  0
   -3.5332    0.0940    0.0000 C   0  0
   -2.8175   -0.3164    0.0000 C   0  0
   -2.1099    0.0954    0.0000 C   0  0
   -0.9971    4.3959    0.0000 O   0  0
   -1.3930   -0.3162    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 15  1  0
  4  5  1  0
 14 13  1  0
 13  8  2  0
  5  6  1  0
  6  2  1  0
 14 15  2  0
  7 11  2  0
 15 16  1  0
  2 12  2  0
 16 17  2  0
 17 18  1  0
  7  1  1  0
 18 19  2  0
 19 14  1  0
  1  3  2  0
 10 20  2  0
 11  8  1  0
 19 21  1  0
M  END

><pIC50 value against TTDC00006>
5.66958622665081

><pIC50 value against TTDC00165>
5.84771165561694

$$$$

  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 TTDC00006>
6.72124639904717

><pIC50 value against TTDC00165>
5.83863199776503

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    2.9985  -17.6763    0.0000 C   0  0
    2.9953  -18.5040    0.0000 C   0  0
    3.7073  -18.9184    0.0000 N   0  0
    4.4276  -18.5067    0.0000 C   0  0
    4.4263  -17.6756    0.0000 N   0  0
    3.7091  -17.2652    0.0000 C   0  0
    5.1415  -18.9202    0.0000 N   0  0
    5.8565  -18.5086    0.0000 C   0  0
    6.5681  -18.9270    0.0000 C   0  0
    7.2825  -18.5162    0.0000 C   0  0
    7.2842  -17.6903    0.0000 C   0  0
    6.5652  -17.2770    0.0000 C   0  0
    5.8536  -17.6902    0.0000 C   0  0
    3.7071  -16.4402    0.0000 C   0  0
    4.3748  -15.9531    0.0000 S   0  0
    4.1180  -15.1687    0.0000 C   0  0
    3.2928  -15.1710    0.0000 N   0  0
    3.0399  -15.9563    0.0000 C   0  0
    2.3201  -16.3594    0.0000 C   0  0
    4.5457  -14.4628    0.0000 N   0  0
    7.9986  -17.2778    0.0000 N   0  0
    8.7097  -17.6928    0.0000 C   0  0
    9.4221  -17.2839    0.0000 C   0  0
    9.4264  -16.4585    0.0000 O   0  0
    8.7121  -16.0438    0.0000 C   0  0
    7.9934  -16.4545    0.0000 C   0  0
    5.3705  -14.4802    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00006>
7.72124639904717

><pIC50 value against TTDC00165>
6.02548830726267

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   13.5260  -25.0001    0.0000 C   0  0
   13.5229  -25.8276    0.0000 C   0  0
   14.2349  -26.2422    0.0000 N   0  0
   14.9551  -25.8304    0.0000 C   0  0
   14.9539  -24.9993    0.0000 N   0  0
   14.2366  -24.5889    0.0000 C   0  0
   15.6690  -26.2438    0.0000 N   0  0
   16.3840  -25.8323    0.0000 C   0  0
   17.0956  -26.2507    0.0000 C   0  0
   17.8101  -25.8398    0.0000 C   0  0
   17.8117  -25.0140    0.0000 C   0  0
   17.0927  -24.6007    0.0000 C   0  0
   16.3811  -25.0140    0.0000 C   0  0
   14.2346  -23.7639    0.0000 C   0  0
   14.9023  -23.2768    0.0000 S   0  0
   14.6457  -22.4925    0.0000 C   0  0
   13.8205  -22.4948    0.0000 N   0  0
   13.5675  -23.2800    0.0000 C   0  0
   12.8477  -23.6832    0.0000 C   0  0
   18.5261  -24.6016    0.0000 N   0  0
   19.2372  -25.0166    0.0000 C   0  0
   19.9496  -24.6076    0.0000 C   0  0
   19.9539  -23.7823    0.0000 N   0  0
   19.2395  -23.3675    0.0000 C   0  0
   18.5210  -23.7781    0.0000 C   0  0
   20.6698  -23.3725    0.0000 C   0  0
   21.3829  -23.7842    0.0000 O   0  0
   20.6731  -22.5441    0.0000 C   0  0
   15.1289  -21.8238    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 23 26  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
 26 28  1  0
  1  2  2  0
 16 29  1  0
M  END

><pIC50 value against TTDC00006>
8.08618614761628

><pIC50 value against TTDC00165>
6.03198428600636

$$$$

          11280715542D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.6042   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7 17  2  0     0  0
  8 19  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 23  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 18  8  1  0     0  0
 24 23  2  0     0  0
  2  7  1  0     0  0
  6  9  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.92081875395237

><pIC50 value against TTDC00165>
6

$$$$

          11280715542D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    6.0542    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2250    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792    0.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1792   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.9292    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  6  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  6  2  0     0  0
 13  2  1  0     0  0
 14 22  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17 10  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  5  7  2  0     0  0
  4  8  2  0     0  0
 27 28  1  0     0  0
 15 11  2  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.30980391997149

><pIC50 value against TTDC00165>
6.22184874961636

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   11.8898  -17.7814    0.0000 C   0  0
   11.8866  -18.6089    0.0000 C   0  0
   12.5986  -19.0235    0.0000 N   0  0
   13.3189  -18.6117    0.0000 C   0  0
   13.3176  -17.7807    0.0000 N   0  0
   12.6004  -17.3703    0.0000 C   0  0
   14.0327  -19.0252    0.0000 N   0  0
   14.7477  -18.6137    0.0000 C   0  0
   15.4593  -19.0320    0.0000 C   0  0
   16.1738  -18.6211    0.0000 C   0  0
   16.1754  -17.7953    0.0000 C   0  0
   15.4564  -17.3820    0.0000 C   0  0
   14.7449  -17.7953    0.0000 C   0  0
   12.5984  -16.5453    0.0000 C   0  0
   13.2661  -16.0581    0.0000 S   0  0
   13.0094  -15.2738    0.0000 C   0  0
   12.1842  -15.2761    0.0000 N   0  0
   11.9312  -16.0613    0.0000 C   0  0
   11.2114  -16.4645    0.0000 C   0  0
   13.4370  -14.5680    0.0000 N   0  0
   16.8898  -17.3829    0.0000 N   0  0
   17.6009  -17.7979    0.0000 C   0  0
   18.3133  -17.3890    0.0000 C   0  0
   18.3176  -16.5637    0.0000 O   0  0
   17.6032  -16.1489    0.0000 C   0  0
   16.8847  -16.5595    0.0000 C   0  0
   14.2618  -14.5853    0.0000 C   0  0
   14.6892  -13.8796    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00006>
7.85387196432176

><pIC50 value against TTDC00165>
6.70774392864352

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7189   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7635    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9835    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5764    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.97839728397176

><pIC50 value against TTDC00165>
6.79588001734407

$$$$

          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
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    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
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  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
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 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
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 35 32  1  0     0  0
  7 17  1  0     0  0
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  5  3  1  0     0  0
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 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 TTDC00006>
9.22184874961636

><pIC50 value against TTDC00165>
7.73754891026957

$$$$

  SciTegic01161211253D

 18 20  0  0  0  0            999 V2000
   14.5784   -8.6163    0.0000 C   0  0
   14.5772   -9.4432    0.0000 C   0  0
   15.2916   -9.8558    0.0000 C   0  0
   15.2898   -8.2037    0.0000 C   0  0
   16.0049   -8.6127    0.0000 C   0  0
   16.0057   -9.4390    0.0000 C   0  0
   16.7206   -9.8498    0.0000 N   0  0
   16.7149   -8.1987    0.0000 C   0  0
   17.4304   -8.6057    0.0000 C   0  0
   17.4381   -9.4321    0.0000 C   0  0
   18.2265   -9.6803    0.0000 N   0  0
   18.7061   -9.0071    0.0000 N   0  0
   18.2141   -8.3430    0.0000 C   0  0
   18.4616   -7.5565    0.0000 C   0  0
   16.7106   -7.3741    0.0000 O   0  0
   17.4224   -6.9580    0.0000 C   0  0
   13.8642   -8.2042    0.0000 O   0  0
   13.1502   -8.6166    0.0000 C   0  0
  8  5  1  0
  9 10  1  0
  5  4  2  0
  4  1  1  0
  2  3  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
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  8 15  1  0
  7 10  2  0
 15 16  1  0
  1  2  2  0
  1 17  1  0
  9  8  2  0
 17 18  1  0
M  END

><pIC50 value against TTDC00006>
5.45593195564972

><pIC50 value against TTDC00165>
5.04575749056067

$$$$

          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
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  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 TTDC00006>
7.32790214206428

><pIC50 value against TTDC00165>
7.50863830616573

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.60554831917378

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00006>
5.26760624017703

><pIC50 value against TTDC00165>
5.00436480540245

$$$$

          11280715542D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    6.5542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.4792    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10 18  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14 12  1  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 22  2  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 26  2  0     0  0
 22 27  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 25  1  0     0  0
 27 25  2  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 15  1  0     0  0
 31 30  2  0     0  0
 32 29  2  0     0  0
  9  7  1  0     0  0
 15 14  2  0     0  0
  4 10  2  0     0  0
 32 31  1  0     0  0
 21 17  1  0     0  0
 13 24  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.74472749489669

><pIC50 value against TTDC00165>
5.67778070526608

$$$$

  SciTegic01161211233D

 30 34  0  0  0  0            999 V2000
   -0.4125  -18.9034    0.0000 N   0  0
    0.4125  -18.9034    0.0000 C   0  0
    0.8230  -19.6185    0.0000 N   0  0
    0.4125  -20.3335    0.0000 C   0  0
   -0.4125  -20.3335    0.0000 C   0  0
   -0.8271  -21.0486    0.0000 C   0  0
   -1.6521  -21.0486    0.0000 C   0  0
   -2.0625  -20.3335    0.0000 C   0  0
   -1.6521  -19.6185    0.0000 C   0  0
   -0.8271  -19.6185    0.0000 C   0  0
    0.8230  -21.0486    0.0000 N   0  0
   -2.8875  -20.3335    0.0000 O   0  0
   -3.3022  -19.6185    0.0000 C   0  0
   -2.0625  -21.7637    0.0000 O   0  0
   -2.8875  -21.7637    0.0000 C   0  0
    1.6481  -21.0486    0.0000 C   0  0
    2.0626  -20.3335    0.0000 C   0  0
    2.8877  -20.3335    0.0000 C   0  0
    3.2982  -21.0486    0.0000 C   0  0
    2.8877  -21.7637    0.0000 C   0  0
    2.0626  -21.7637    0.0000 C   0  0
    4.6098  -21.7169    0.0000 C   0  0
    4.1232  -21.0486    0.0000 N   0  0
    4.6098  -20.3803    0.0000 C   0  0
    5.3947  -20.6340    0.0000 C   0  0
    6.1098  -20.2235    0.0000 C   0  0
    6.8208  -20.6340    0.0000 C   0  0
    6.8208  -21.4591    0.0000 C   0  0
    6.1098  -21.8736    0.0000 C   0  0
    5.3947  -21.4591    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 30  1  0
 25 30  2  0
 19 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDC00006>
5.27572413039921

><pIC50 value against TTDC00165>
5.18045606445813

$$$$

  SciTegic01161211252D

 21 23  0  0  0  0            999 V2000
   -5.2035   -5.4585    0.0000 C   0  0
   -5.2048   -6.2860    0.0000 C   0  0
   -4.4918   -6.6989    0.0000 N   0  0
   -3.7725   -6.2856    0.0000 C   0  0
   -3.7756   -5.4545    0.0000 N   0  0
   -4.4938   -5.0457    0.0000 C   0  0
   -3.0577   -6.6974    0.0000 N   0  0
   -2.3436   -6.2843    0.0000 C   0  0
   -1.6311   -6.7010    0.0000 C   0  0
   -0.9176   -6.2886    0.0000 C   0  0
   -0.9179   -5.4627    0.0000 C   0  0
   -1.6377   -5.0511    0.0000 C   0  0
   -2.3484   -5.4659    0.0000 C   0  0
   -4.4976   -4.2207    0.0000 C   0  0
   -3.8310   -3.7321    0.0000 S   0  0
   -4.0896   -2.9488    0.0000 C   0  0
   -4.9147   -2.9526    0.0000 N   0  0
   -5.1658   -3.7383    0.0000 C   0  0
   -5.8848   -4.1432    0.0000 C   0  0
   -3.6079   -2.2790    0.0000 C   0  0
   -0.2044   -5.0487    0.0000 N   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
M  END

><pIC50 value against TTDC00006>
7.50863830616573

><pIC50 value against TTDC00165>
6.09312646527793

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7042    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
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  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12 19  2  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 25  1  0     0  0
 18 23  2  0     0  0
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 27 29  1  0     0  0
 28 14  1  0     0  0
 29 28  2  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 27 17  2  0     0  0
 18 12  1  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDC00006>
7.88605664769316

><pIC50 value against TTDC00165>
5.85387196432176

$$$$
