3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.5742   17.1711   -8.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   16.8212   -7.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   17.5175   -6.7154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   17.0448   -5.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   16.9798   -5.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   16.5682   -3.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   15.7975   -3.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   16.4088   -3.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   15.6190   -3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   14.2722   -3.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   13.7249   -3.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   12.3820   -3.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   12.1876   -3.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   13.4242   -3.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   14.4050   -3.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   13.5931   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   11.1881   -3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   11.6482   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   16.1393   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   16.9647   -2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   16.0798   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   17.5631   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   17.5585   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   18.3148   -5.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   18.7429   -7.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   18.7721   -7.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   18.9798   -8.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   19.5805   -6.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   19.7277   -7.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   18.0403   -7.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   19.4344   -4.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   19.1293   -3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   20.3365   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   19.6304   -4.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   18.1512   -5.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   16.2083   -5.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   17.7381   -4.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   16.0585   -5.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   15.5690   -6.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   15.4773   -6.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007   16.3131   -6.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   14.5842   -5.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   14.7574   -6.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (1) 
1

>  <AlignmentState>  (1) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (1) 
3.431812

>  <CG3:Clash>  (1) 
0.335964

>  <Binding Affinity Score>  (1) 
-23.74

>  <CG4:HB>  (1) 
-2.623159

>  <FredScore>  (1) 
-11.57229

>  <CG3:Steric>  (1) 
-11.682208

>  <CG3:LigDesolvHB>  (1) 
-3.223995

>  <ID>  (1) 
3

>  <Unaligned Pharm. Score>  (1) 
37.6

>  <CG3:ProDesolv>  (1) 
2.189297

>  <IC50>  (1) 
1930

>  <COVALENT_DIST>  (1) 
8.09

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.7864   14.6314   -5.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   15.7299   -6.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   16.5488   -6.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   16.5806   -4.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   16.4510   -5.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   16.5490   -3.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   15.8404   -3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   16.5120   -3.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   15.7806   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   14.4409   -2.8516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   13.8319   -3.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   12.4787   -3.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   12.2150   -3.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   13.4173   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   14.4481   -3.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   13.5309   -4.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   11.1970   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   11.7824   -3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   16.3484   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   17.3996   -2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   16.8046   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   18.1817   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   17.8712   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   17.4933   -6.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   17.3972   -7.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   17.4883   -7.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   17.3033   -8.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   18.4938   -6.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   18.1786   -8.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   16.4383   -7.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   18.9304   -5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   18.9839   -4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   19.6003   -6.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   19.2247   -5.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   17.2394   -6.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   15.4504   -5.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   17.5295   -4.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   15.7807   -4.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   16.2155   -7.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   17.3597   -6.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380   17.9176   -6.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603   17.7671   -7.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   15.6310   -8.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (2) 
2

>  <AlignmentState>  (2) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (2) 
3.101693

>  <CG3:Clash>  (2) 
0.401999

>  <Binding Affinity Score>  (2) 
-30.47

>  <CG4:HB>  (2) 
-2.703509

>  <FredScore>  (2) 
-11.566823

>  <CG3:Steric>  (2) 
-11.089401

>  <CG3:LigDesolvHB>  (2) 
-3.500747

>  <ID>  (2) 
3

>  <Unaligned Pharm. Score>  (2) 
37.1

>  <CG3:ProDesolv>  (2) 
2.223142

>  <IC50>  (2) 
1930

>  <COVALENT_DIST>  (2) 
7.64

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.7753   14.5826   -8.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   14.6802   -6.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   15.6187   -6.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   15.6949   -5.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   15.7454   -5.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   15.8813   -4.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   15.3051   -3.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   16.0921   -3.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   15.4860   -3.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   14.1741   -3.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   13.4466   -3.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   12.0861   -3.8273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   11.6852   -4.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   12.8056   -4.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   13.9273   -4.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   12.8064   -4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   10.6398   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   11.4727   -3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   16.1442   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   16.6274   -3.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   15.9814   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   17.4761   -2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   17.0026   -3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   16.8732   -6.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   16.7263   -7.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   16.6372   -7.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   16.4281   -8.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   17.5926   -7.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   17.5603   -8.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   15.8150   -8.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   18.2833   -5.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   18.3794   -4.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   19.0176   -6.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   18.4518   -5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   16.7476   -6.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   14.7874   -5.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   16.5928   -4.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   14.8401   -4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   13.7272   -5.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   12.4199   -6.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   12.0714   -7.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   11.6721   -5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   14.1132   -4.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (3) 
3

>  <AlignmentState>  (3) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (3) 
3.422815

>  <CG3:Clash>  (3) 
0.440624

>  <Binding Affinity Score>  (3) 
-26.16

>  <CG4:HB>  (3) 
-2.428942

>  <FredScore>  (3) 
-11.383384

>  <CG3:Steric>  (3) 
-11.922778

>  <CG3:LigDesolvHB>  (3) 
-3.024739

>  <ID>  (3) 
3

>  <Unaligned Pharm. Score>  (3) 
38.25

>  <CG3:ProDesolv>  (3) 
2.129637

>  <IC50>  (3) 
1930

>  <COVALENT_DIST>  (3) 
10.31

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.9732   14.4483   -6.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   15.5592   -6.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   16.3738   -6.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   16.3749   -5.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   16.2482   -5.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   16.3154   -4.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   15.5996   -3.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   16.2623   -3.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   15.5241   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   14.1854   -3.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   13.5854   -3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   12.2354   -3.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   11.9813   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   13.1865   -4.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   14.2092   -3.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   13.3073   -4.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   10.9672   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   11.5352   -3.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   16.0848   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   17.1424   -3.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   16.5272   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   17.9166   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   17.6238   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   17.3128   -6.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   17.2483   -7.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   17.3365   -7.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   17.1748   -8.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   18.3346   -7.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   18.0455   -8.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   16.3007   -8.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   18.7369   -5.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   18.7686   -4.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   19.4238   -6.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   19.0269   -5.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   17.0630   -6.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   15.2571   -5.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   17.3126   -4.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   15.5603   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   16.0652   -7.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   17.2019   -7.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   17.7389   -6.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   17.6234   -7.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   15.5013   -8.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (4) 
4

>  <AlignmentState>  (4) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (4) 
2.973841

>  <CG3:Clash>  (4) 
0.38929

>  <Binding Affinity Score>  (4) 
-30.53

>  <CG4:HB>  (4) 
-2.561105

>  <FredScore>  (4) 
-11.379793

>  <CG3:Steric>  (4) 
-11.454826

>  <CG3:LigDesolvHB>  (4) 
-2.920745

>  <ID>  (4) 
3

>  <Unaligned Pharm. Score>  (4) 
37.97

>  <CG3:ProDesolv>  (4) 
2.193753

>  <IC50>  (4) 
1930

>  <COVALENT_DIST>  (4) 
7.88

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.6970   17.2939   -8.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   16.9440   -7.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   17.6403   -6.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   17.1676   -5.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   17.1026   -5.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   16.6910   -3.9692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   15.9203   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   16.5316   -3.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   15.7418   -3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   14.3950   -3.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   13.8477   -3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   12.5048   -3.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   12.3103   -3.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   13.5470   -3.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   14.5278   -3.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   13.7159   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   11.3109   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   11.7710   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   16.2621   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   17.0875   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   16.2026   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   17.6858   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   17.6813   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   18.4376   -5.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   18.8657   -7.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   18.8949   -7.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   19.1026   -8.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   19.7032   -6.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   19.8505   -7.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   18.1631   -7.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   19.5572   -4.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   19.2521   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   20.4593   -4.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   19.7532   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   18.2740   -5.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   16.3311   -5.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   17.8609   -4.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   16.1813   -5.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   15.6918   -6.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   15.6001   -6.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   16.4359   -6.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   14.7069   -5.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   14.8802   -6.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (5) 
5

>  <AlignmentState>  (5) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (5) 
3.374135

>  <CG3:Clash>  (5) 
0.3165

>  <Binding Affinity Score>  (5) 
-24.05

>  <CG4:HB>  (5) 
-2.50952

>  <FredScore>  (5) 
-11.370275

>  <CG3:Steric>  (5) 
-11.453434

>  <CG3:LigDesolvHB>  (5) 
-3.197439

>  <ID>  (5) 
3

>  <Unaligned Pharm. Score>  (5) 
37.45

>  <CG3:ProDesolv>  (5) 
2.099481

>  <IC50>  (5) 
1930

>  <COVALENT_DIST>  (5) 
8.06

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.4480   15.0773   -7.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   15.1414   -6.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   16.0528   -6.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   16.0913   -5.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   16.1085   -5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   16.2081   -3.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   15.5981   -3.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   16.3541   -3.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   15.7161   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   14.3986   -3.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   13.7028   -3.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   12.3458   -3.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   11.9811   -4.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   13.1215   -4.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   14.2182   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   13.1516   -4.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   10.9441   -4.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   11.7116   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   16.3500   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   16.9535   -2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   16.2983   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   17.7819   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   17.3574   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   17.2408   -6.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   17.1336   -7.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   17.0779   -7.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   16.8952   -8.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785   18.0370   -7.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   17.9724   -8.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   16.2227   -8.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   18.6452   -5.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   18.7124   -4.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   19.3829   -6.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   18.8349   -5.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   17.0931   -6.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   15.1501   -5.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   16.9895   -4.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   15.2330   -4.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   14.1764   -5.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357   12.8707   -5.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   12.5322   -6.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   12.1144   -5.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   14.5525   -4.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (6) 
6

>  <AlignmentState>  (6) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (6) 
3.430156

>  <CG3:Clash>  (6) 
0.457064

>  <Binding Affinity Score>  (6) 
-28.34

>  <CG4:HB>  (6) 
-2.556348

>  <FredScore>  (6) 
-11.218696

>  <CG3:Steric>  (6) 
-11.638966

>  <CG3:LigDesolvHB>  (6) 
-3.036373

>  <ID>  (6) 
3

>  <Unaligned Pharm. Score>  (6) 
37.44

>  <CG3:ProDesolv>  (6) 
2.125769

>  <IC50>  (6) 
1930

>  <COVALENT_DIST>  (6) 
9.84

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.9284   16.1493   -7.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   16.3396   -6.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   16.4223   -6.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   16.6414   -5.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   16.4468   -5.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   16.6999   -4.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   15.9939   -4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   16.6638   -3.8868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   15.9351   -3.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   14.5998   -3.3877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   13.9924   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   12.6434   -3.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   12.3803   -3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   13.5783   -4.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   14.6061   -3.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   13.6912   -4.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   11.3654   -3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   11.9497   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   16.5015   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   17.7071   -3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   17.2510   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   18.4977   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   18.1525   -4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   17.3111   -6.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   17.3302   -8.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   16.2763   -8.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   15.2974   -8.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   16.3699   -8.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   18.3246   -8.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   17.1563   -8.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   18.7524   -6.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   18.7423   -5.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   19.2851   -7.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   19.2508   -6.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   16.8609   -7.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   15.3868   -5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   17.6639   -5.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   15.9695   -4.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413   16.4999   -5.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   15.8694   -5.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5926   15.2518   -6.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082   15.9482   -4.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268   17.1246   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (7) 
7

>  <CG3:LigDesolv>  (7) 
3.388524

>  <CG3:Clash>  (7) 
0.363656

>  <Binding Affinity Score>  (7) 
-27.16

>  <CG4:HB>  (7) 
-2.328675

>  <FredScore>  (7) 
-11.177111

>  <CG3:Steric>  (7) 
-11.166519

>  <CG3:LigDesolvHB>  (7) 
-3.433484

>  <ID>  (7) 
3

>  <Unaligned Pharm. Score>  (7) 
37.22

>  <CG3:ProDesolv>  (7) 
1.999387

>  <IC50>  (7) 
1930

>  <COVALENT_DIST>  (7) 
8.77

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.8033   12.3784   -4.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   13.2711   -5.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   14.4921   -5.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   14.8137   -4.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   15.2427   -5.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   15.9182   -4.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   15.3866   -3.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   16.2171   -3.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   15.6531   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   14.3463   -3.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   13.5744   -3.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   12.2064   -3.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   11.7557   -4.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   12.8512   -4.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   14.0090   -3.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   12.8122   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   10.6970   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   11.6201   -3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   16.3455   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   17.1708   -3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   17.0710   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   17.9807   -3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   17.4304   -4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   16.1041   -6.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   16.6774   -6.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   15.5495   -6.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   15.1482   -7.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   15.9386   -6.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   17.3517   -5.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   17.2420   -7.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   17.2053   -6.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   16.7626   -6.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   17.7277   -7.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   17.9079   -5.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   15.4213   -7.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   14.3256   -5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   15.6137   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   13.9549   -4.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   13.0388   -6.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253   11.7902   -6.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   10.9653   -6.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215   11.5568   -7.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   13.8873   -6.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (8) 
8

>  <CG3:LigDesolv>  (8) 
3.319701

>  <CG3:Clash>  (8) 
0.487094

>  <Binding Affinity Score>  (8) 
-27.99

>  <CG4:HB>  (8) 
-2.577834

>  <FredScore>  (8) 
-11.13773

>  <CG3:Steric>  (8) 
-11.456651

>  <CG3:LigDesolvHB>  (8) 
-3.403853

>  <ID>  (8) 
3

>  <Unaligned Pharm. Score>  (8) 
38.11

>  <CG3:ProDesolv>  (8) 
2.493814

>  <IC50>  (8) 
1930

>  <COVALENT_DIST>  (8) 
11.24

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.7920   17.0090   -3.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   17.3177   -4.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   17.5099   -5.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   17.4566   -4.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   16.5895   -4.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   16.6177   -3.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   15.8571   -3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   16.4747   -3.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   15.6945   -3.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   14.3520   -3.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   13.7980   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   12.4571   -3.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   12.2541   -3.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   13.4833   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   14.4680   -3.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   13.6445   -3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   11.2547   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   11.7301   -3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   16.2197   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   17.4531   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   16.8373   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   18.1976   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   17.9711   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   17.0190   -5.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   17.0427   -6.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   17.8781   -6.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   17.7468   -7.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   18.9439   -6.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   17.4158   -7.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   16.0129   -7.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   18.3631   -5.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   18.3045   -4.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   18.5909   -6.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   19.1458   -5.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   16.2610   -5.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   15.5529   -4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   18.4921   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   17.0751   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977   17.5050   -6.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   16.7967   -6.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662   16.0970   -5.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358   16.8905   -7.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252   18.2120   -6.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (9) 
9

>  <CG3:LigDesolv>  (9) 
3.366342

>  <CG3:Clash>  (9) 
0.412446

>  <Binding Affinity Score>  (9) 
-24.67

>  <CG4:HB>  (9) 
-2.509829

>  <FredScore>  (9) 
-11.002415

>  <CG3:Steric>  (9) 
-11.044621

>  <CG3:LigDesolvHB>  (9) 
-3.035809

>  <ID>  (9) 
3

>  <Unaligned Pharm. Score>  (9) 
36.99

>  <CG3:ProDesolv>  (9) 
1.809055

>  <IC50>  (9) 
1930

>  <COVALENT_DIST>  (9) 
8.1

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.5030   15.0493   -7.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   15.1134   -6.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672   16.0248   -6.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   16.0633   -4.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   16.0805   -4.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   16.1801   -3.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   15.5701   -3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   16.3261   -3.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   15.6882   -2.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   14.3706   -2.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   13.6749   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   12.3178   -3.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   11.9531   -3.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   13.0935   -3.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   14.1902   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   13.1237   -4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   10.9161   -4.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   11.6836   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   16.3220   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   16.9255   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   16.2703   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   17.7540   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   17.3294   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   17.2128   -5.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   17.1056   -7.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   17.0499   -7.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   16.8672   -8.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   18.0090   -6.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   17.9444   -7.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   16.1947   -7.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   18.6172   -5.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   18.6844   -4.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   19.3549   -6.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   18.8069   -5.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   17.0652   -6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   15.1221   -5.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   16.9615   -4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   15.2051   -4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   14.1484   -5.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   12.8427   -5.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   12.5043   -6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   12.0864   -4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   14.5246   -4.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (10) 
10

>  <CG3:LigDesolv>  (10) 
3.62569

>  <CG3:Clash>  (10) 
0.503684

>  <Binding Affinity Score>  (10) 
-28.65

>  <CG4:HB>  (10) 
-2.648645

>  <FredScore>  (10) 
-11.001915

>  <CG3:Steric>  (10) 
-11.185588

>  <CG3:LigDesolvHB>  (10) 
-3.327669

>  <ID>  (10) 
3

>  <Unaligned Pharm. Score>  (10) 
37.39

>  <CG3:ProDesolv>  (10) 
2.030613

>  <IC50>  (10) 
1930

>  <COVALENT_DIST>  (10) 
9.96

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -0.5273   20.5840   -6.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   20.3431   -5.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   19.0695   -5.5672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   17.8990   -5.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   16.9717   -4.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   15.6802   -4.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   15.1769   -4.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   16.0312   -3.8958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   15.4940   -3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   14.1939   -3.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   13.3976   -3.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   12.0289   -3.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   11.5496   -4.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   12.6271   -4.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   13.8033   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   12.5642   -4.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   10.4859   -4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   11.4605   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   16.2051   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   14.9114   -5.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   14.7381   -6.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   13.9443   -5.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   15.4566   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   16.8635   -3.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   17.3463   -4.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   18.7945   -5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   19.4421   -4.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   19.0521   -6.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   16.7124   -5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   17.2931   -4.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   15.4842   -3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   15.2034   -2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   15.5166   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   14.7530   -4.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   17.5619   -3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   17.3872   -3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   17.3803   -6.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   18.2076   -5.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   21.4851   -5.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   21.8867   -6.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   21.3783   -7.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   22.7180   -6.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   21.9668   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (11) 
11

>  <CG3:LigDesolv>  (11) 
3.058518

>  <CG3:Clash>  (11) 
0.396373

>  <Binding Affinity Score>  (11) 
-23.29

>  <CG4:HB>  (11) 
-2.70201

>  <FredScore>  (11) 
-10.918415

>  <CG3:Steric>  (11) 
-10.139688

>  <CG3:LigDesolvHB>  (11) 
-3.374737

>  <ID>  (11) 
3

>  <Unaligned Pharm. Score>  (11) 
-1.0

>  <CG3:ProDesolv>  (11) 
1.843129

>  <IC50>  (11) 
1930

>  <COVALENT_DIST>  (11) 
3.01

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -0.1796   20.8200   -7.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   19.9886   -6.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   18.6653   -6.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   17.7558   -5.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   16.9465   -5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   16.0235   -3.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   15.4452   -3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   16.2364   -3.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   15.6281   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   14.3102   -3.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   13.5787   -3.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   12.2118   -3.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   11.8084   -3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   12.9337   -3.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   14.0610   -3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   12.9339   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   10.7581   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   11.5959   -3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   16.2898   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   15.6928   -3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   14.6198   -3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   15.9682   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   16.2347   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   16.2019   -6.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   17.2120   -7.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   18.0495   -7.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   18.8026   -8.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   17.4318   -8.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   16.6953   -8.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   17.8900   -7.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   15.0306   -6.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   14.3051   -5.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   14.5579   -7.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   15.3993   -6.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   15.7844   -6.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   17.6436   -4.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   17.1033   -5.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   18.3192   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   20.4309   -5.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   20.8819   -4.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   20.9196   -5.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   21.2204   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   20.3778   -4.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (12) 
12

>  <CG3:LigDesolv>  (12) 
3.198822

>  <CG3:Clash>  (12) 
0.315039

>  <Binding Affinity Score>  (12) 
-18.16

>  <CG4:HB>  (12) 
-2.379084

>  <FredScore>  (12) 
-10.860232

>  <CG3:Steric>  (12) 
-11.613032

>  <CG3:LigDesolvHB>  (12) 
-2.940637

>  <ID>  (12) 
3

>  <Unaligned Pharm. Score>  (12) 
-1.0

>  <CG3:ProDesolv>  (12) 
2.55866

>  <IC50>  (12) 
1930

>  <COVALENT_DIST>  (12) 
3.62

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
    0.1798   19.4822   -7.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   19.7430   -7.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   18.8852   -6.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   17.5325   -6.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   17.2109   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   15.7727   -4.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   15.1767   -3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   15.9511   -3.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   15.3261   -3.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   14.0058   -2.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   13.2915   -3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   11.9271   -3.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   11.5432   -3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   12.6785   -4.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   13.7920   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   12.6944   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   10.4979   -3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   11.3005   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   15.9745   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   14.9469   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   14.2604   -5.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   14.3615   -3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   15.5796   -5.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   17.8065   -3.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   18.1936   -4.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   19.2075   -5.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   20.1959   -5.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   19.2663   -6.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   17.3171   -4.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993   18.6419   -3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   16.9363   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   16.7481   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   17.4508   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   15.9919   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   18.7561   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   17.6423   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   16.8450   -6.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   17.3996   -6.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   21.0611   -7.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   22.0984   -7.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   21.9679   -7.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   23.0895   -7.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   21.1518   -7.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (13) 
13

>  <CG3:LigDesolv>  (13) 
3.396233

>  <CG3:Clash>  (13) 
0.525633

>  <Binding Affinity Score>  (13) 
-23.81

>  <CG4:HB>  (13) 
-2.590485

>  <FredScore>  (13) 
-10.621877

>  <CG3:Steric>  (13) 
-10.721533

>  <CG3:LigDesolvHB>  (13) 
-3.439831

>  <ID>  (13) 
3

>  <Unaligned Pharm. Score>  (13) 
-1.0

>  <CG3:ProDesolv>  (13) 
2.208107

>  <IC50>  (13) 
1930

>  <COVALENT_DIST>  (13) 
0.86

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.9735   12.8999   -5.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   13.8193   -6.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   14.9708   -6.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   15.1842   -5.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   15.4892   -5.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   16.0763   -4.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   15.4262   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   16.1546   -3.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   15.4783   -3.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   14.1456   -3.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   13.4786   -3.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   12.1159   -3.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   11.7871   -4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   12.9566   -4.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   14.0344   -4.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   13.0181   -4.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   10.7518   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   11.4551   -3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   16.0908   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   17.3667   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   17.2719   -2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   18.1059   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   17.7212   -4.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   16.3764   -6.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   17.0844   -7.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   16.0611   -7.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   15.6769   -8.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   16.5424   -6.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   17.7657   -6.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   17.6652   -7.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   17.3738   -7.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   16.8380   -7.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   17.9206   -7.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   18.0711   -6.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   15.6938   -7.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   14.5267   -5.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   16.0147   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   14.3069   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   13.7016   -7.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365   12.4868   -7.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442   11.6057   -7.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3162   12.3365   -8.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448   14.6036   -7.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (14) 
14

>  <CG3:LigDesolv>  (14) 
3.305305

>  <CG3:Clash>  (14) 
0.454429

>  <Binding Affinity Score>  (14) 
-26.93

>  <CG4:HB>  (14) 
-2.472584

>  <FredScore>  (14) 
-10.492989

>  <CG3:Steric>  (14) 
-11.163653

>  <CG3:LigDesolvHB>  (14) 
-3.081137

>  <ID>  (14) 
3

>  <Unaligned Pharm. Score>  (14) 
38.51

>  <CG3:ProDesolv>  (14) 
2.464652

>  <IC50>  (14) 
1930

>  <COVALENT_DIST>  (14) 
10.66

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -0.5400   20.9726   -5.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   20.8200   -5.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   19.5900   -5.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   18.3590   -5.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   17.4516   -4.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   16.1211   -4.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   15.5411   -4.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   16.3288   -4.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   15.7190   -3.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   14.4027   -3.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   13.6747   -3.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   12.3101   -3.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   11.9101   -4.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   13.0351   -4.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   14.1588   -4.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   13.0375   -4.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   10.8620   -4.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   11.6937   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   16.3779   -3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   15.3942   -5.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   15.1655   -6.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   14.4564   -5.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   15.9982   -5.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   17.4522   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   17.9997   -4.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   19.4204   -4.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   20.1025   -3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   19.7079   -5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   17.3596   -5.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   18.0218   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   16.1082   -2.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   15.7844   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   16.2165   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   15.3690   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   18.1608   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   17.8256   -3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   17.8557   -6.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   18.5903   -5.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   22.0269   -5.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   22.4592   -6.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   21.9281   -7.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   23.3382   -6.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   22.5296   -4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (15) 
15

>  <CG3:LigDesolv>  (15) 
3.17882

>  <CG3:Clash>  (15) 
0.383367

>  <Binding Affinity Score>  (15) 
-23.58

>  <CG4:HB>  (15) 
-2.658522

>  <FredScore>  (15) 
-10.411217

>  <CG3:Steric>  (15) 
-9.652441

>  <CG3:LigDesolvHB>  (15) 
-3.486186

>  <ID>  (15) 
3

>  <Unaligned Pharm. Score>  (15) 
-1.0

>  <CG3:ProDesolv>  (15) 
1.823745

>  <IC50>  (15) 
1930

>  <COVALENT_DIST>  (15) 
3.21

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.3779   19.7423   -8.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   18.9289   -7.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   18.7496   -6.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   17.7663   -5.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   17.6207   -4.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   16.6591   -3.9083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   15.8308   -3.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   16.3804   -3.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   15.5365   -3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   14.1881   -3.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   13.7033   -3.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   12.3758   -3.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   12.2500   -3.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   13.5156   -3.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   14.4434   -3.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   13.7381   -4.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   11.2726   -3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   11.6081   -3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   16.0082   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   16.5588   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   15.5522   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   16.7691   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   17.2777   -3.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   18.9743   -4.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   20.0960   -5.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   19.5737   -6.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   19.0137   -7.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   20.3968   -7.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   20.8037   -5.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   20.6643   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   19.4168   -3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   18.6678   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   20.3666   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   19.5292   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   18.8783   -4.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   17.2098   -5.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   18.1030   -4.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   16.7884   -5.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   18.0800   -7.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   17.7516   -8.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   18.1060   -9.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708   17.1320   -8.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   17.7464   -6.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (16) 
16

>  <CG3:LigDesolv>  (16) 
3.194809

>  <CG3:Clash>  (16) 
0.33563

>  <Binding Affinity Score>  (16) 
-22.5

>  <CG4:HB>  (16) 
-2.419632

>  <FredScore>  (16) 
-10.306232

>  <CG3:Steric>  (16) 
-10.865121

>  <CG3:LigDesolvHB>  (16) 
-2.844414

>  <ID>  (16) 
3

>  <Unaligned Pharm. Score>  (16) 
37.75

>  <CG3:ProDesolv>  (16) 
2.292495

>  <IC50>  (16) 
1930

>  <COVALENT_DIST>  (16) 
5.98

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -2.3949   18.5234   -8.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   19.1294   -7.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   18.5818   -5.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   17.1525   -5.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   16.9012   -4.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   15.4774   -4.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   14.9664   -4.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   15.8126   -3.8285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   15.2682   -3.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   13.9677   -3.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   13.1795   -3.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   11.8127   -3.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   11.3425   -3.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   12.4239   -4.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   13.5932   -3.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   12.3681   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   10.2816   -3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   11.2398   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   15.9729   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   14.5734   -4.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   13.8903   -5.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   13.9844   -3.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   15.1459   -5.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   17.5400   -3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   19.0319   -3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   19.2882   -4.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   20.3669   -4.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   18.9458   -4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   19.4950   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   19.5387   -3.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   16.8538   -2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   15.8144   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   17.3589   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   16.9020   -3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   17.4676   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   17.3455   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   16.6546   -5.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   16.7386   -6.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   20.5349   -7.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   21.2662   -8.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   20.8282   -9.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   22.3033   -8.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   20.9363   -6.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (17) 
17

>  <CG3:LigDesolv>  (17) 
3.04506

>  <CG3:Clash>  (17) 
0.577344

>  <Binding Affinity Score>  (17) 
-25.58

>  <CG4:HB>  (17) 
-2.551455

>  <FredScore>  (17) 
-10.295444

>  <CG3:Steric>  (17) 
-9.674199

>  <CG3:LigDesolvHB>  (17) 
-3.458985

>  <ID>  (17) 
3

>  <Unaligned Pharm. Score>  (17) 
-1.0

>  <CG3:ProDesolv>  (17) 
1.766792

>  <IC50>  (17) 
1930

>  <COVALENT_DIST>  (17) 
2.61

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.5451   11.5745   -4.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   12.4547   -5.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   13.7260   -5.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   14.1150   -4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   14.6563   -5.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   15.3803   -4.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   14.9418   -4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   15.8425   -3.6184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   15.3671   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   14.0899   -3.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   13.2453   -3.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   11.8839   -3.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   11.3451   -4.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   12.3768   -4.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   13.5855   -4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   12.2625   -4.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   10.2771   -4.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   11.3580   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   16.1141   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   16.5816   -3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   16.4570   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   17.4478   -4.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   16.7700   -4.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   15.5154   -6.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   15.9746   -6.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   14.7679   -6.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138   14.3755   -7.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624   15.0730   -6.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   16.6218   -5.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   16.5400   -7.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   16.6987   -6.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   16.3369   -6.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   17.2155   -7.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   17.3843   -6.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   14.8549   -7.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   13.7889   -5.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   14.8716   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   13.2647   -4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   12.1485   -6.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   10.8887   -6.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965   10.1085   -6.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9517   10.6023   -7.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6351   12.9538   -6.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (18) 
18

>  <CG3:LigDesolv>  (18) 
3.358668

>  <CG3:Clash>  (18) 
0.59658

>  <Binding Affinity Score>  (18) 
-27.49

>  <CG4:HB>  (18) 
-2.451054

>  <FredScore>  (18) 
-10.269968

>  <CG3:Steric>  (18) 
-11.43156

>  <CG3:LigDesolvHB>  (18) 
-3.068391

>  <ID>  (18) 
3

>  <Unaligned Pharm. Score>  (18) 
-1.0

>  <CG3:ProDesolv>  (18) 
2.725789

>  <IC50>  (18) 
1930

>  <COVALENT_DIST>  (18) 
11.91

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.8425   16.3910   -4.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   16.7228   -5.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   16.9683   -5.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   16.9457   -4.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   16.1276   -4.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   16.1859   -3.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   15.4710   -3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   16.1338   -3.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   15.3966   -3.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   14.0588   -3.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   13.4588   -3.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   12.1096   -3.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   11.8551   -3.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   13.0591   -3.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   14.0816   -3.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   13.1794   -3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   10.8414   -3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   11.4101   -3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   15.9573   -2.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   17.0026   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   16.3796   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   17.7760   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   17.4847   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   16.5898   -5.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   16.5791   -7.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   17.3648   -7.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   17.2099   -7.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   18.4392   -6.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   16.9738   -8.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   15.5388   -7.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   17.9605   -5.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   17.9276   -4.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   18.2106   -6.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   18.7142   -5.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   15.8625   -6.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   15.0793   -4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   17.9905   -4.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   16.5410   -3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   16.8792   -6.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375   16.1280   -7.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256   15.4167   -6.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   16.1975   -8.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262   17.5989   -7.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (19) 
19

>  <CG3:LigDesolv>  (19) 
3.291404

>  <CG3:Clash>  (19) 
0.464497

>  <Binding Affinity Score>  (19) 
-26.15

>  <CG4:HB>  (19) 
-2.550619

>  <FredScore>  (19) 
-10.251539

>  <CG3:Steric>  (19) 
-10.644403

>  <CG3:LigDesolvHB>  (19) 
-2.914802

>  <ID>  (19) 
3

>  <Unaligned Pharm. Score>  (19) 
37.93

>  <CG3:ProDesolv>  (19) 
2.102384

>  <IC50>  (19) 
1930

>  <COVALENT_DIST>  (19) 
8.23

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.4555   18.2526   -8.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   17.4910   -7.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   17.8879   -6.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   16.8861   -5.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   16.9461   -4.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   15.9838   -3.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   15.3321   -3.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   16.0569   -3.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   15.3792   -2.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   14.0482   -2.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   13.3849   -3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   12.0248   -3.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   11.6994   -3.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   12.8685   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   13.9425   -3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   12.9323   -4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   10.6665   -3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   11.3634   -3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   15.9887   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   15.6923   -3.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   14.6336   -3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   15.9275   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   16.2905   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   18.3597   -4.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   19.3513   -5.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   19.2673   -6.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   19.9253   -7.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   19.6291   -5.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   20.3765   -5.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   19.1460   -6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   18.8106   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   18.1239   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   19.8108   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   18.8165   -3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   18.3688   -4.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   16.6522   -5.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   17.0846   -4.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   15.8811   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   16.0534   -7.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   15.4103   -8.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   15.9420   -9.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   14.3553   -9.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421   15.5578   -7.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (20) 
20

>  <CG3:LigDesolv>  (20) 
3.307993

>  <CG3:Clash>  (20) 
0.536519

>  <Binding Affinity Score>  (20) 
-25.11

>  <CG4:HB>  (20) 
-2.638642

>  <FredScore>  (20) 
-10.148598

>  <CG3:Steric>  (20) 
-10.314812

>  <CG3:LigDesolvHB>  (20) 
-3.342458

>  <ID>  (20) 
3

>  <Unaligned Pharm. Score>  (20) 
-1.0

>  <CG3:ProDesolv>  (20) 
2.302802

>  <IC50>  (20) 
1930

>  <COVALENT_DIST>  (20) 
6.8

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
    0.1920   20.6480   -6.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   20.5232   -6.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   19.3151   -5.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   18.0689   -5.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   17.2370   -4.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   15.8821   -4.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   15.3243   -4.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   16.1233   -3.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   15.5349   -3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   14.2306   -2.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   13.4905   -3.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   12.1332   -3.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   11.7165   -3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   12.8230   -4.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   13.9526   -4.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   12.8095   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   10.6711   -3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   11.5324   -2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   16.2025   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   15.1057   -5.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   14.8195   -6.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   14.1983   -5.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   15.6984   -6.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   17.2901   -4.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   17.7899   -5.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   19.1787   -5.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   19.9099   -5.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   19.4182   -6.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   17.1004   -6.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   17.8511   -4.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   15.9873   -3.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   15.7009   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   16.1326   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   15.2031   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   18.0483   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   17.6468   -3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   17.5178   -6.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   18.2773   -6.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   21.7410   -6.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   22.1133   -7.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   21.5266   -8.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   22.9968   -7.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   22.3001   -5.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (21) 
21

>  <CG3:LigDesolv>  (21) 
3.482271

>  <CG3:Clash>  (21) 
0.369519

>  <Binding Affinity Score>  (21) 
-23.5

>  <CG4:HB>  (21) 
-2.830079

>  <FredScore>  (21) 
-10.00991

>  <CG3:Steric>  (21) 
-10.355736

>  <CG3:LigDesolvHB>  (21) 
-2.869102

>  <ID>  (21) 
3

>  <Unaligned Pharm. Score>  (21) 
-1.0

>  <CG3:ProDesolv>  (21) 
2.193217

>  <IC50>  (21) 
1930

>  <COVALENT_DIST>  (21) 
1.95

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.2723   18.3555   -8.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   17.5939   -7.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   17.9908   -6.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   16.9890   -5.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   17.0490   -4.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   16.0868   -3.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   15.4350   -3.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   16.1598   -3.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   15.4821   -2.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   14.1511   -2.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   13.4878   -3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   12.1277   -3.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   11.8023   -3.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   12.9714   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   14.0454   -3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   13.0352   -4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   10.7694   -3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   11.4664   -3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   16.0916   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   15.7952   -3.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   14.7365   -3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   16.0304   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   16.3934   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   18.4626   -4.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   19.4542   -5.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   19.3702   -6.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   20.0282   -7.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   19.7320   -5.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   20.4794   -5.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   19.2489   -6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   18.9135   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   18.2268   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   19.9137   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   18.9194   -3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   18.4717   -4.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   16.7552   -5.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   17.1875   -4.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   15.9840   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   16.1563   -7.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   15.5132   -8.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   16.0449   -9.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   14.4582   -9.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   15.6607   -7.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (22) 
22

>  <CG3:LigDesolv>  (22) 
3.275477

>  <CG3:Clash>  (22) 
0.561974

>  <Binding Affinity Score>  (22) 
-24.79

>  <CG4:HB>  (22) 
-2.635334

>  <FredScore>  (22) 
-9.993388

>  <CG3:Steric>  (22) 
-10.246148

>  <CG3:LigDesolvHB>  (22) 
-3.378264

>  <ID>  (22) 
3

>  <Unaligned Pharm. Score>  (22) 
-1.0

>  <CG3:ProDesolv>  (22) 
2.428908

>  <IC50>  (22) 
1930

>  <COVALENT_DIST>  (22) 
6.63

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.6593   16.8691   -8.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   16.8387   -7.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   16.8890   -6.8470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   16.8426   -5.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   16.6708   -5.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   16.6570   -4.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   15.8803   -3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   16.4781   -3.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   15.6828   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   14.3423   -2.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   13.8083   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   12.4746   -3.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   12.2927   -4.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   13.5284   -4.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   14.4954   -3.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   13.7056   -4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   11.3018   -4.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   11.7385   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   16.1923   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   17.4669   -3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   16.8294   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   18.1958   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   18.0025   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   17.7424   -6.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   18.0195   -7.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   16.9855   -7.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   16.0340   -8.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   17.2557   -8.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   19.0212   -7.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   18.0256   -8.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   19.0675   -5.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   18.8866   -4.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   19.7576   -6.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   19.4969   -5.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   17.3584   -6.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   15.6827   -5.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   17.7797   -4.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   16.0294   -4.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   16.7486   -6.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   16.1167   -6.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5732   15.6795   -7.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227   16.0180   -5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   17.1975   -5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (23) 
23

>  <CG3:LigDesolv>  (23) 
3.39526

>  <CG3:Clash>  (23) 
0.47069

>  <Binding Affinity Score>  (23) 
-28.0

>  <CG4:HB>  (23) 
-2.59913

>  <FredScore>  (23) 
-9.870348

>  <CG3:Steric>  (23) 
-10.462755

>  <CG3:LigDesolvHB>  (23) 
-3.141037

>  <ID>  (23) 
3

>  <Unaligned Pharm. Score>  (23) 
37.08

>  <CG3:ProDesolv>  (23) 
2.466623

>  <IC50>  (23) 
1930

>  <COVALENT_DIST>  (23) 
7.86

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -1.8296   19.0584   -8.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   19.5552   -7.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   18.8924   -6.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   17.4672   -5.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   17.1528   -4.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   15.7300   -4.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   15.2330   -4.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   16.0922   -3.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   15.5610   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   14.2628   -3.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   13.4613   -3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   12.0929   -3.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   11.6074   -4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   12.6807   -4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   13.8606   -4.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   12.6127   -4.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   10.5429   -4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   11.5285   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   16.2759   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   14.8131   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   14.2179   -5.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   14.1364   -4.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   15.3757   -5.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   17.6498   -3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   19.1450   -3.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017   19.4677   -4.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   20.5535   -4.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   19.0645   -4.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   19.5071   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   19.7066   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   16.8606   -3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   15.8170   -2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   17.2687   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   16.9372   -3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   17.5449   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   17.6590   -4.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   16.9167   -5.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   17.1561   -6.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   20.9513   -7.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   21.7894   -8.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   21.4431   -8.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   22.8256   -8.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   21.2594   -6.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (24) 
24

>  <CG3:LigDesolv>  (24) 
3.124448

>  <CG3:Clash>  (24) 
0.561197

>  <Binding Affinity Score>  (24) 
-22.68

>  <CG4:HB>  (24) 
-2.590028

>  <FredScore>  (24) 
-9.789887

>  <CG3:Steric>  (24) 
-9.503664

>  <CG3:LigDesolvHB>  (24) 
-3.287501

>  <ID>  (24) 
3

>  <Unaligned Pharm. Score>  (24) 
-1.0

>  <CG3:ProDesolv>  (24) 
1.90566

>  <IC50>  (24) 
1930

>  <COVALENT_DIST>  (24) 
2.08

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.4246   18.8051   -8.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   18.1296   -7.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   18.1831   -6.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   17.3623   -5.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   17.4503   -5.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   16.6409   -4.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541   15.9792   -3.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   16.6927   -3.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   16.0057   -3.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   14.6751   -3.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   14.0232   -3.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   12.6664   -3.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   12.3534   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   13.5271   -3.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   14.5912   -3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   13.6003   -3.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   11.3250   -3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   11.9994   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   16.6064   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   16.5152   -3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   15.4679   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   16.8842   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   17.0965   -3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   18.9076   -4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   19.8465   -6.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   19.1003   -7.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   18.5733   -7.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   19.7946   -7.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   20.5216   -5.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   20.4832   -6.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   19.4770   -3.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   18.8666   -2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   20.4962   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   19.4716   -3.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   18.9400   -5.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   17.0152   -6.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   17.7127   -4.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   16.3134   -5.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   17.1948   -7.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   16.6512   -7.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   16.8967   -9.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400   15.9589   -7.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   16.9750   -6.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (25) 
25

>  <CG3:LigDesolv>  (25) 
3.15593

>  <CG3:Clash>  (25) 
0.411937

>  <Binding Affinity Score>  (25) 
-21.64

>  <CG4:HB>  (25) 
-2.442286

>  <FredScore>  (25) 
-9.615503

>  <CG3:Steric>  (25) 
-9.523349

>  <CG3:LigDesolvHB>  (25) 
-3.45375

>  <ID>  (25) 
3

>  <Unaligned Pharm. Score>  (25) 
36.89

>  <CG3:ProDesolv>  (25) 
2.236015

>  <IC50>  (25) 
1930

>  <COVALENT_DIST>  (25) 
7.21

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.5150   16.7695   -5.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   17.5409   -6.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   18.1323   -5.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   17.9250   -4.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   17.5441   -4.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   17.4107   -3.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   16.4828   -3.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   16.9111   -2.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   15.9745   -2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   14.6371   -2.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   14.2746   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   12.9899   -3.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   12.9940   -3.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   14.3008   -3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   15.1196   -3.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   14.6213   -4.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   12.0682   -4.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   12.1665   -3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166   16.3500   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   18.2623   -2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   17.6490   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   18.8773   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   18.9200   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   18.5513   -5.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   18.7109   -7.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   19.0546   -6.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   19.0407   -7.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   20.0651   -6.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   19.4781   -7.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   17.7708   -7.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   19.9150   -4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   19.7817   -4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   20.5631   -5.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   20.3662   -4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   18.1341   -5.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   16.5610   -5.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   18.8606   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   17.1490   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128   17.8672   -7.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   16.9556   -8.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   15.9934   -7.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   17.1368   -8.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   18.8375   -7.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (26) 
26

>  <CG3:LigDesolv>  (26) 
3.263283

>  <CG3:Clash>  (26) 
0.417124

>  <Binding Affinity Score>  (26) 
-23.77

>  <CG4:HB>  (26) 
-2.386222

>  <FredScore>  (26) 
-9.614956

>  <CG3:Steric>  (26) 
-10.202233

>  <CG3:LigDesolvHB>  (26) 
-3.24642

>  <ID>  (26) 
3

>  <Unaligned Pharm. Score>  (26) 
35.57

>  <CG3:ProDesolv>  (26) 
2.539512

>  <IC50>  (26) 
1930

>  <COVALENT_DIST>  (26) 
6.41

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.4096   16.0787   -7.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   17.1955   -7.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   17.8889   -6.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   17.3172   -5.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   17.3440   -5.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   16.8277   -3.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   16.1168   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   16.7798   -3.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   16.0465   -2.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   14.7125   -3.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   14.1119   -3.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   12.7659   -3.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   12.5097   -3.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   13.7095   -4.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   14.7309   -3.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   13.8276   -4.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   11.4980   -4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   12.0694   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   16.6074   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   17.0531   -2.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   16.0977   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   17.6139   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   17.6224   -3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   18.7513   -5.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   19.2820   -6.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   19.2212   -6.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   19.5147   -7.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   19.9352   -6.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   20.3127   -6.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   18.6851   -7.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   19.7460   -4.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   19.3741   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   20.7085   -4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   19.8598   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   18.6678   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   16.6709   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   17.9039   -4.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   16.2885   -5.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   17.8478   -8.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   18.0900   -8.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265   17.8091   -7.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291   18.5660   -9.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   18.1128   -9.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (27) 
27

>  <CG3:LigDesolv>  (27) 
3.276231

>  <CG3:Clash>  (27) 
0.399269

>  <Binding Affinity Score>  (27) 
-22.57

>  <CG4:HB>  (27) 
-2.421515

>  <FredScore>  (27) 
-9.613609

>  <CG3:Steric>  (27) 
-10.040109

>  <CG3:LigDesolvHB>  (27) 
-3.167074

>  <ID>  (27) 
3

>  <Unaligned Pharm. Score>  (27) 
36.76

>  <CG3:ProDesolv>  (27) 
2.339588

>  <IC50>  (27) 
1930

>  <COVALENT_DIST>  (27) 
6.11

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -2.7510   19.1761   -8.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   19.4767   -6.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   18.6036   -5.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   17.2203   -6.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   16.6952   -4.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   15.3840   -5.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   14.9658   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   15.8781   -4.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   15.4223   -3.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   14.1550   -3.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   13.2980   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   11.9421   -3.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   11.3870   -3.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   12.4023   -4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   13.6179   -4.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   12.2730   -4.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   10.3204   -3.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   11.4303   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   16.1784   -3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   14.5004   -5.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   14.2528   -6.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   13.5738   -5.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   14.9910   -6.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   16.7034   -3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   17.7569   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   18.9697   -4.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   19.4967   -3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   19.6700   -4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   17.3045   -4.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   18.0928   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   15.3491   -3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   14.6202   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   15.4523   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   15.0151   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   16.9860   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   17.3714   -4.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   16.6287   -6.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   17.1546   -6.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   20.8650   -6.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   21.5413   -7.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   21.0724   -8.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   22.5626   -7.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   21.2984   -5.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (28) 
28

>  <CG3:LigDesolv>  (28) 
3.187895

>  <CG3:Clash>  (28) 
0.519255

>  <Binding Affinity Score>  (28) 
-23.59

>  <CG4:HB>  (28) 
-2.457548

>  <FredScore>  (28) 
-9.577531

>  <CG3:Steric>  (28) 
-8.998338

>  <CG3:LigDesolvHB>  (28) 
-3.46336

>  <ID>  (28) 
3

>  <Unaligned Pharm. Score>  (28) 
-1.0

>  <CG3:ProDesolv>  (28) 
1.634565

>  <IC50>  (28) 
1930

>  <COVALENT_DIST>  (28) 
3.5

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.8449   14.5220   -6.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   15.7365   -6.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   16.6942   -5.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   16.2764   -4.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   16.7995   -4.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   16.7019   -3.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   15.8534   -3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   16.3703   -3.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   15.5079   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   14.1694   -3.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   13.7173   -3.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   12.4074   -3.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   12.3141   -4.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   13.5833   -4.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   14.4794   -3.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   13.8287   -4.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   11.3546   -4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   11.6299   -3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   15.9534   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   17.5040   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   16.8548   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   18.1765   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   18.1018   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   18.2317   -5.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   18.9395   -5.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   18.1405   -6.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   18.3718   -7.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   18.4649   -5.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   19.0716   -4.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   19.9235   -5.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   19.1061   -4.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   18.6212   -5.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   20.0724   -5.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   19.2456   -3.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   18.1304   -6.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   16.1174   -5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   16.6546   -3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   15.1828   -4.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   16.2224   -7.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   16.3516   -8.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   16.1022   -9.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   16.7030   -9.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536   16.4614   -7.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (29) 
29

>  <CG3:LigDesolv>  (29) 
3.088195

>  <CG3:Clash>  (29) 
0.486946

>  <Binding Affinity Score>  (29) 
-23.6

>  <CG4:HB>  (29) 
-2.440725

>  <FredScore>  (29) 
-9.470948

>  <CG3:Steric>  (29) 
-10.34785

>  <CG3:LigDesolvHB>  (29) 
-2.704016

>  <ID>  (29) 
3

>  <Unaligned Pharm. Score>  (29) 
36.91

>  <CG3:ProDesolv>  (29) 
2.446503

>  <IC50>  (29) 
1930

>  <COVALENT_DIST>  (29) 
7.02

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.2859   17.5140   -8.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   16.8094   -7.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   17.0135   -6.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   16.1565   -5.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   16.4679   -5.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   15.6081   -3.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   15.1589   -3.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   16.0557   -3.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   15.5700   -3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   14.2855   -3.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   13.4452   -3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   12.0786   -3.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   11.5467   -3.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   12.5881   -3.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   13.7959   -3.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   12.4809   -4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   10.4761   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   11.5450   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   16.3141   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   15.2026   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   14.1142   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   15.5337   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   15.6462   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   17.9593   -4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   18.8755   -5.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   18.1410   -6.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   17.8148   -7.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   18.8035   -7.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   19.3638   -5.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   19.6787   -5.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   18.3326   -3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   17.7502   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   19.3909   -3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   18.1210   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   18.1967   -4.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   16.2239   -5.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   16.3075   -4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   15.0979   -5.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   15.6637   -6.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   15.0581   -7.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620   15.4071   -8.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324   14.2129   -7.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   15.3451   -5.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (30) 
30

>  <CG3:LigDesolv>  (30) 
2.770427

>  <CG3:Clash>  (30) 
0.535337

>  <Binding Affinity Score>  (30) 
-25.36

>  <CG4:HB>  (30) 
-2.370875

>  <FredScore>  (30) 
-9.434431

>  <CG3:Steric>  (30) 
-9.510032

>  <CG3:LigDesolvHB>  (30) 
-2.875712

>  <ID>  (30) 
3

>  <Unaligned Pharm. Score>  (30) 
-1.0

>  <CG3:ProDesolv>  (30) 
2.016424

>  <IC50>  (30) 
1930

>  <COVALENT_DIST>  (30) 
8.69

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.2623   16.8420   -7.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   16.5868   -6.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   17.3047   -6.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   16.9590   -5.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   16.8383   -5.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   16.5574   -3.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   15.7655   -3.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   16.3449   -3.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   15.5356   -3.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   14.1968   -3.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   13.6813   -3.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   12.3541   -3.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   12.1921   -3.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   13.4339   -3.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   14.3843   -3.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   13.6259   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   11.2092   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   11.6097   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   16.0305   -3.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   17.1104   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   16.3043   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   17.7569   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   17.6983   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   18.0938   -5.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   18.3897   -7.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   18.4734   -7.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   18.5777   -8.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   19.3607   -6.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   19.3216   -7.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   17.5936   -7.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   19.3266   -4.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   19.1101   -4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   20.1639   -5.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   19.5791   -4.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   17.8759   -6.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   15.9809   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   17.7462   -4.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   16.0214   -4.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   15.4313   -5.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916   15.4348   -5.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600   16.2761   -5.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   14.6155   -4.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   14.6111   -5.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (31) 
31

>  <CG3:LigDesolv>  (31) 
3.690837

>  <CG3:Clash>  (31) 
0.397367

>  <Binding Affinity Score>  (31) 
-25.34

>  <CG4:HB>  (31) 
-2.471271

>  <FredScore>  (31) 
-9.401051

>  <CG3:Steric>  (31) 
-10.316372

>  <CG3:LigDesolvHB>  (31) 
-2.705374

>  <ID>  (31) 
3

>  <Unaligned Pharm. Score>  (31) 
37.03

>  <CG3:ProDesolv>  (31) 
2.003761

>  <IC50>  (31) 
1930

>  <COVALENT_DIST>  (31) 
8.61

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.5335   15.4861   -3.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   16.5056   -4.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   17.4326   -4.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   17.2674   -3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   17.3087   -4.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   17.5474   -3.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   16.5893   -3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   16.9849   -2.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   16.0200   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   14.6824   -2.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   14.3533   -3.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   13.0774   -3.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   13.1177   -3.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   14.4392   -3.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   15.2296   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   14.7879   -3.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   12.2041   -3.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   12.2364   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   16.3697   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   18.8147   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   18.6330   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   19.3580   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   19.4344   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   18.3396   -5.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   19.3572   -5.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   18.6454   -5.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   18.4217   -6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   19.3103   -4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   19.9421   -4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   20.0388   -6.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   19.0458   -5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   18.3062   -5.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   19.7173   -6.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   19.6156   -4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   17.7761   -6.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   16.3066   -4.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   18.0729   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   16.3233   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   16.7749   -5.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   15.7434   -5.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   14.7275   -5.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2988   15.8774   -6.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   17.8018   -5.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (32) 
32

>  <CG3:LigDesolv>  (32) 
3.488175

>  <CG3:Clash>  (32) 
0.555741

>  <Binding Affinity Score>  (32) 
-27.29

>  <CG4:HB>  (32) 
-2.30236

>  <FredScore>  (32) 
-9.384338

>  <CG3:Steric>  (32) 
-9.760524

>  <CG3:LigDesolvHB>  (32) 
-3.277012

>  <ID>  (32) 
3

>  <Unaligned Pharm. Score>  (32) 
-1.0

>  <CG3:ProDesolv>  (32) 
1.911641

>  <IC50>  (32) 
1930

>  <COVALENT_DIST>  (32) 
8.35

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
    0.5194   19.6677   -5.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   19.3390   -6.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   18.1342   -6.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   17.1234   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   16.5510   -5.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   15.5182   -4.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   15.1290   -3.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   16.0379   -3.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   15.6107   -2.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   14.3758   -2.8081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   13.5205   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   12.1938   -3.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   11.6308   -4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   12.6116   -4.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   13.8134   -3.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   12.4686   -4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   10.5838   -4.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   11.7055   -3.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   16.3630   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   14.8733   -3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   13.8005   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   15.0177   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   15.3027   -4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   16.0143   -6.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   17.1232   -7.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   17.7240   -7.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   18.5664   -8.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   16.9981   -8.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   16.7435   -8.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   17.9253   -7.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   14.7317   -6.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   13.9479   -6.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   14.4176   -7.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   14.9211   -7.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495   15.7771   -6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   17.3570   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   16.3428   -5.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   17.5519   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   20.2882   -7.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   21.5960   -7.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   21.9476   -6.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   22.3412   -8.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   19.8991   -8.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (33) 
33

>  <CG3:LigDesolv>  (33) 
3.48545

>  <CG3:Clash>  (33) 
0.393801

>  <Binding Affinity Score>  (33) 
-17.9

>  <CG4:HB>  (33) 
-2.110168

>  <FredScore>  (33) 
-9.227258

>  <CG3:Steric>  (33) 
-10.897054

>  <CG3:LigDesolvHB>  (33) 
-2.587254

>  <ID>  (33) 
3

>  <Unaligned Pharm. Score>  (33) 
-1.0

>  <CG3:ProDesolv>  (33) 
2.487967

>  <IC50>  (33) 
1930

>  <COVALENT_DIST>  (33) 
1.26

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.3585   21.0224   -6.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   19.8190   -6.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   19.2825   -5.7198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   17.8412   -5.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   17.5477   -4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   16.1173   -4.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   15.5327   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   16.3124   -3.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   15.6985   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   14.3848   -3.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   13.6648   -3.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   12.3047   -3.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   11.9126   -3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   13.0380   -3.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   14.1540   -3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   13.0459   -4.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   10.8691   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   11.6862   -2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   16.3510   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   15.2850   -4.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   14.5643   -5.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   14.7376   -3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   15.9090   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   18.2714   -3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   19.7116   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   20.1892   -4.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   20.2634   -4.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   21.1803   -4.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   19.7881   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   20.3864   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   17.5319   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   16.5487   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   18.0989   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   17.4242   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   18.3486   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   17.9151   -4.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   17.4326   -5.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   17.3493   -6.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   18.8658   -7.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   19.2308   -8.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   20.2124   -9.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   18.5754   -9.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   17.8960   -7.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (34) 
34

>  <CG3:LigDesolv>  (34) 
2.591205

>  <CG3:Clash>  (34) 
0.594032

>  <Binding Affinity Score>  (34) 
-23.88

>  <CG4:HB>  (34) 
-2.635038

>  <FredScore>  (34) 
-9.156482

>  <CG3:Steric>  (34) 
-8.098116

>  <CG3:LigDesolvHB>  (34) 
-3.572552

>  <ID>  (34) 
3

>  <Unaligned Pharm. Score>  (34) 
37.58

>  <CG3:ProDesolv>  (34) 
1.963988

>  <IC50>  (34) 
1930

>  <COVALENT_DIST>  (34) 
4.49

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.1777   16.0127   -6.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   16.9932   -6.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   17.7251   -6.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   17.3918   -5.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   17.2872   -5.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   17.0181   -3.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   16.2394   -3.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   16.8321   -3.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   16.0352   -3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   14.6976   -3.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   14.1686   -3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   12.8387   -3.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   12.6617   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   13.8963   -3.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   14.8579   -3.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   14.0765   -3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   11.6745   -3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   12.1022   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   16.5406   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   17.5689   -2.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   16.7622   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   18.2253   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   18.1459   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   18.5469   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   18.8296   -7.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   18.8970   -7.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   18.9926   -8.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   19.7834   -6.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   19.7638   -7.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   18.0333   -7.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   19.7833   -4.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   19.5766   -4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   20.6235   -5.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   20.0255   -4.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   18.3398   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   16.4295   -5.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   18.1788   -4.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503   16.4512   -4.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   17.4273   -8.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330   17.7822   -8.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880   17.7495   -7.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   18.1096   -9.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   17.4463   -9.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (35) 
35

>  <CG3:LigDesolv>  (35) 
3.578133

>  <CG3:Clash>  (35) 
0.343729

>  <Binding Affinity Score>  (35) 
-18.9

>  <CG4:HB>  (35) 
-2.122792

>  <FredScore>  (35) 
-9.085361

>  <CG3:Steric>  (35) 
-9.740746

>  <CG3:LigDesolvHB>  (35) 
-3.214765

>  <ID>  (35) 
3

>  <Unaligned Pharm. Score>  (35) 
36.21

>  <CG3:ProDesolv>  (35) 
2.071079

>  <IC50>  (35) 
1930

>  <COVALENT_DIST>  (35) 
7.01

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -0.9586   20.4975   -6.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   19.5617   -5.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   18.2232   -6.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   17.2030   -5.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   16.2057   -5.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   15.1874   -4.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   14.7574   -3.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   15.6449   -3.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   15.1785   -3.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   13.9220   -3.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   13.0896   -3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   11.7499   -3.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   11.2182   -4.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   12.2325   -4.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   13.4229   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   12.1188   -4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   10.1669   -4.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   11.2333   -3.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   15.9146   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   14.6008   -3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   13.5240   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   14.7686   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   15.0558   -3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   15.5715   -6.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   16.6920   -7.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   17.7123   -7.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   18.5178   -8.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   17.2644   -7.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   16.2672   -8.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   17.2180   -7.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   14.5934   -6.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   13.7829   -6.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   14.1887   -7.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   15.1161   -6.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   15.0026   -6.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   16.7458   -4.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   16.7044   -5.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   17.6766   -4.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   19.8854   -4.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   20.4767   -4.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   20.7121   -4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   20.7388   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   19.6346   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (36) 
36

>  <CG3:LigDesolv>  (36) 
3.457689

>  <CG3:Clash>  (36) 
0.381878

>  <Binding Affinity Score>  (36) 
-20.49

>  <CG4:HB>  (36) 
-2.130495

>  <FredScore>  (36) 
-9.055478

>  <CG3:Steric>  (36) 
-10.351829

>  <CG3:LigDesolvHB>  (36) 
-2.558914

>  <ID>  (36) 
3

>  <Unaligned Pharm. Score>  (36) 
-1.0

>  <CG3:ProDesolv>  (36) 
2.146193

>  <IC50>  (36) 
1930

>  <COVALENT_DIST>  (36) 
4.19

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.4483   20.1058   -5.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   19.3476   -5.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   18.0079   -5.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   17.2421   -5.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   15.9293   -4.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   15.0636   -5.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   14.6821   -4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   15.6274   -4.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   15.2063   -3.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   13.9458   -3.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   13.0551   -3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   11.6961   -3.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   11.1023   -4.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   12.0955   -4.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   13.3374   -4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   11.9345   -5.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   10.0273   -4.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   11.2071   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   15.9881   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   14.6026   -6.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   14.9436   -7.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   13.5103   -6.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   14.9972   -7.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   15.2456   -4.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   15.7956   -5.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   17.3075   -5.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   17.4777   -5.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   17.7518   -6.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   15.5691   -6.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   15.3235   -5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   13.7164   -4.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   13.3500   -4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   13.3299   -4.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   13.3831   -5.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   15.5168   -3.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   16.1691   -3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   17.0525   -6.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   17.8399   -5.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   19.8911   -4.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   20.9175   -5.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   21.3398   -6.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   21.3591   -5.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   19.4428   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (37) 
37

>  <CG3:LigDesolv>  (37) 
2.747841

>  <CG3:Clash>  (37) 
0.504121

>  <Binding Affinity Score>  (37) 
-21.9

>  <CG4:HB>  (37) 
-2.190299

>  <FredScore>  (37) 
-9.051452

>  <CG3:Steric>  (37) 
-9.080248

>  <CG3:LigDesolvHB>  (37) 
-2.642331

>  <ID>  (37) 
3

>  <Unaligned Pharm. Score>  (37) 
-1.0

>  <CG3:ProDesolv>  (37) 
1.609465

>  <IC50>  (37) 
1930

>  <COVALENT_DIST>  (37) 
3.44

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -0.8588   18.6038   -7.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   18.6173   -7.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   17.6150   -6.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   16.3991   -6.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   16.0868   -4.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   14.7026   -4.8187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   14.3614   -4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   15.3367   -3.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   14.9540   -3.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   13.7065   -3.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   12.7846   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   11.4288   -3.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   10.7971   -4.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   11.7625   -4.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   13.0261   -4.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   11.5692   -4.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    9.7183   -4.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   10.9659   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   15.7591   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   13.6592   -5.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   13.0673   -6.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   12.9941   -4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   14.1089   -5.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   16.4064   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   16.5425   -5.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   17.6422   -6.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   18.6046   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   17.5524   -7.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   15.6036   -5.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   16.8040   -4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   15.4404   -3.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   15.4276   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   15.7656   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   14.4417   -3.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   17.4082   -3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   16.7067   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   15.5864   -7.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   16.4871   -6.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   19.7783   -7.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   20.9676   -8.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   21.0718   -7.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   21.8558   -8.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   19.6347   -7.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (38) 
38

>  <CG3:LigDesolv>  (38) 
3.30602

>  <CG3:Clash>  (38) 
0.663289

>  <Binding Affinity Score>  (38) 
-22.48

>  <CG4:HB>  (38) 
-2.167071

>  <FredScore>  (38) 
-8.987699

>  <CG3:Steric>  (38) 
-9.700799

>  <CG3:LigDesolvHB>  (38) 
-2.994556

>  <ID>  (38) 
3

>  <Unaligned Pharm. Score>  (38) 
-1.0

>  <CG3:ProDesolv>  (38) 
1.905418

>  <IC50>  (38) 
1930

>  <COVALENT_DIST>  (38) 
2.61

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.6449   20.9724   -5.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   19.9839   -5.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   18.7072   -5.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   17.5994   -5.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   16.7457   -4.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   15.6344   -5.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   15.1178   -4.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   15.9175   -4.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   15.3698   -3.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   14.1069   -3.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   13.3640   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   12.0428   -3.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   11.6108   -3.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   12.6706   -4.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   13.7869   -4.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   12.6354   -4.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   10.5890   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   11.4748   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   16.0367   -3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   15.0651   -6.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   15.1572   -7.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   14.0065   -6.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   15.5910   -6.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   16.2483   -3.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   17.4560   -3.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   18.3331   -4.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   19.2132   -3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   17.8088   -4.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572   17.1218   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   18.0710   -2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   15.1846   -4.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   14.3199   -4.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   14.8850   -3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   15.5956   -5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   15.7911   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   17.3643   -4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   17.0096   -6.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   17.9846   -6.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   20.1698   -6.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   20.5971   -7.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   20.8019   -8.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   20.7524   -8.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   19.9547   -6.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (39) 
39

>  <CG3:LigDesolv>  (39) 
3.077882

>  <CG3:Clash>  (39) 
0.57289

>  <Binding Affinity Score>  (39) 
-27.96

>  <CG4:HB>  (39) 
-2.520117

>  <FredScore>  (39) 
-8.94513

>  <CG3:Steric>  (39) 
-8.585431

>  <CG3:LigDesolvHB>  (39) 
-3.135375

>  <ID>  (39) 
3

>  <Unaligned Pharm. Score>  (39) 
-1.0

>  <CG3:ProDesolv>  (39) 
1.645022

>  <IC50>  (39) 
1930

>  <COVALENT_DIST>  (39) 
2.28

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.8874   16.3065   -5.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   17.0104   -6.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   17.5599   -6.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   17.2923   -4.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   17.1609   -5.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   16.7640   -3.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   15.9332   -3.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   16.4793   -3.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   15.6331   -3.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   14.2856   -3.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   13.8044   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   12.4787   -3.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   12.3566   -3.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   13.6228   -3.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   14.5472   -3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   13.8479   -3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   11.3811   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   11.7098   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   16.1019   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   17.2406   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   16.3943   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   17.8233   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   17.8732   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   18.4477   -5.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   19.2669   -6.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   18.3995   -7.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   17.7928   -7.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   19.0178   -7.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   20.0091   -5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   19.8295   -7.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   19.3648   -4.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   18.8225   -3.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   20.2322   -4.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   19.6894   -3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   18.1537   -6.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   16.3420   -5.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   18.1231   -4.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   16.3819   -4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   17.2890   -8.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   16.4517   -8.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   15.5837   -8.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   16.6030  -10.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   18.1651   -8.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (40) 
40

>  <CG3:LigDesolv>  (40) 
3.681096

>  <CG3:Clash>  (40) 
0.443021

>  <Binding Affinity Score>  (40) 
-22.26

>  <CG4:HB>  (40) 
-2.613046

>  <FredScore>  (40) 
-8.934438

>  <CG3:Steric>  (40) 
-9.87355

>  <CG3:LigDesolvHB>  (40) 
-3.1344

>  <ID>  (40) 
3

>  <Unaligned Pharm. Score>  (40) 
36.77

>  <CG3:ProDesolv>  (40) 
2.562441

>  <IC50>  (40) 
1930

>  <COVALENT_DIST>  (40) 
6.52

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.0793   21.3395   -4.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   20.3808   -4.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   19.0490   -5.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   18.0128   -5.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   16.8711   -4.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   15.7293   -4.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   15.2366   -4.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   16.0394   -4.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   15.5152   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   14.2735   -3.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   13.5263   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   12.2227   -2.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   11.7796   -3.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   12.8143   -3.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   13.9262   -3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   12.7654   -4.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   10.7688   -2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   11.6731   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   16.1840   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   15.1040   -6.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   15.1559   -6.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   14.0540   -5.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   15.6183   -6.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   16.5203   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639   17.0803   -4.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   18.5984   -4.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   19.0466   -4.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   18.9699   -5.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   16.6235   -5.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   16.8497   -4.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   15.0341   -3.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   14.6831   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   14.8923   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   14.4712   -4.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   17.0357   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   17.1965   -3.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   17.6456   -6.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   18.4426   -5.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   20.6553   -5.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   21.4356   -6.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   21.8573   -6.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   21.6731   -6.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   20.2163   -4.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (41) 
41

>  <CG3:LigDesolv>  (41) 
2.88999

>  <CG3:Clash>  (41) 
0.541905

>  <Binding Affinity Score>  (41) 
-26.03

>  <CG4:HB>  (41) 
-2.527038

>  <FredScore>  (41) 
-8.744702

>  <CG3:Steric>  (41) 
-8.488886

>  <CG3:LigDesolvHB>  (41) 
-3.172812

>  <ID>  (41) 
3

>  <Unaligned Pharm. Score>  (41) 
-1.0

>  <CG3:ProDesolv>  (41) 
2.012138

>  <IC50>  (41) 
1930

>  <COVALENT_DIST>  (41) 
2.58

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -2.8977   19.4236   -8.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   18.6616   -7.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   18.9968   -6.5665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   18.0246   -5.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   17.8545   -4.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   16.9349   -3.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   16.0869   -3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   16.6144   -3.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   15.7521   -3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   14.4042   -3.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   13.9417   -3.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   12.6207   -3.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   12.5191   -3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   13.7939   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   14.7024   -3.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   14.0350   -3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   11.5503   -3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   11.8416   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   16.2064   -2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   16.8984   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   15.9019   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   17.1411   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   17.6243   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   19.1974   -4.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   20.1591   -5.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   20.3021   -6.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   20.9135   -7.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   20.8263   -5.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   21.1473   -5.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   19.7886   -6.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   19.8333   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   19.1571   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   20.7702   -3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   20.0232   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   19.0239   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   17.4026   -5.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   18.3915   -4.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   17.0555   -5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   17.2923   -7.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   16.5123   -8.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   16.8854   -9.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   15.4983   -8.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   16.9562   -7.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (42) 
42

>  <CG3:LigDesolv>  (42) 
3.407461

>  <CG3:Clash>  (42) 
0.513931

>  <Binding Affinity Score>  (42) 
-23.85

>  <CG4:HB>  (42) 
-2.523252

>  <FredScore>  (42) 
-8.669316

>  <CG3:Steric>  (42) 
-9.341006

>  <CG3:LigDesolvHB>  (42) 
-3.305688

>  <ID>  (42) 
3

>  <Unaligned Pharm. Score>  (42) 
36.88

>  <CG3:ProDesolv>  (42) 
2.579238

>  <IC50>  (42) 
1930

>  <COVALENT_DIST>  (42) 
5.68

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.0799   15.3203   -7.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   16.5374   -7.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   17.3155   -6.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   16.6656   -5.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   17.2915   -4.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   16.8902   -3.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   16.0844   -3.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   16.6583   -3.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   15.8356   -3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   14.4878   -2.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   13.9784   -3.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   12.6448   -3.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   12.4920   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   13.7463   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   14.6950   -3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   13.9477   -3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   11.5059   -3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   11.8904   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   16.3265   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   17.3356   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   16.4738   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   17.9264   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   17.9517   -2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   18.8302   -5.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   19.4028   -5.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   18.7669   -6.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   19.2803   -7.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   18.9365   -6.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   19.2355   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   20.4752   -5.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   19.5846   -4.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   19.2187   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   20.6463   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   19.4246   -3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   19.0382   -6.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   16.8490   -5.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   16.7566   -4.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   15.5927   -5.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   17.2310   -8.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   16.5626   -9.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   15.5279   -8.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   17.0173   -9.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   18.2633   -8.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (43) 
43

>  <CG3:LigDesolv>  (43) 
3.337479

>  <CG3:Clash>  (43) 
0.526917

>  <Binding Affinity Score>  (43) 
-23.72

>  <CG4:HB>  (43) 
-2.659555

>  <FredScore>  (43) 
-8.562208

>  <CG3:Steric>  (43) 
-8.88914

>  <CG3:LigDesolvHB>  (43) 
-3.552358

>  <ID>  (43) 
3

>  <Unaligned Pharm. Score>  (43) 
36.28

>  <CG3:ProDesolv>  (43) 
2.67445

>  <IC50>  (43) 
1930

>  <COVALENT_DIST>  (43) 
6.49

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -3.6283   19.3548   -8.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   18.6240   -7.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   19.0033   -6.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   18.0649   -4.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   17.9311   -4.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   17.0450   -3.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   16.2204   -3.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   16.7725   -3.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   15.9322   -3.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   14.5855   -3.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   14.0981   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   12.7714   -3.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   12.6424   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   13.9051   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   14.8344   -3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   14.1246   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   11.6651   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   12.0063   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   16.4058   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   17.0170   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   16.0141   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   17.2940   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   17.7216   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   19.2943   -4.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   20.2190   -5.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   20.3249   -5.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   20.9102   -6.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   20.8603   -5.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   21.2205   -5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   19.8345   -6.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   19.9582   -3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   19.3089   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   20.9082   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   20.1278   -3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   19.1424   -4.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   17.4648   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   18.4447   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   17.0809   -5.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   17.2447   -7.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   16.4411   -8.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   16.8027   -8.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   15.4186   -8.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   16.9206   -6.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (44) 
44

>  <CG3:LigDesolv>  (44) 
3.447391

>  <CG3:Clash>  (44) 
0.444839

>  <Binding Affinity Score>  (44) 
-21.83

>  <CG4:HB>  (44) 
-2.560071

>  <FredScore>  (44) 
-8.541639

>  <CG3:Steric>  (44) 
-9.170242

>  <CG3:LigDesolvHB>  (44) 
-3.322085

>  <ID>  (44) 
3

>  <Unaligned Pharm. Score>  (44) 
36.06

>  <CG3:ProDesolv>  (44) 
2.618529

>  <IC50>  (44) 
1930

>  <COVALENT_DIST>  (44) 
6.04

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -4.4685   20.4348   -5.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   19.5587   -6.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   18.4629   -5.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   17.4286   -5.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   16.4874   -4.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   15.4839   -5.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   14.9697   -4.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   15.8018   -4.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   15.2549   -3.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   13.9642   -3.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   13.1898   -3.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   11.8353   -3.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   11.3772   -4.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   12.4539   -4.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   13.6077   -4.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   12.4051   -5.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   10.3272   -4.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   11.2626   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   15.9482   -3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   15.0232   -6.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   15.2375   -7.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   13.9451   -6.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   15.5306   -7.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   15.8497   -4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   16.8714   -3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   18.3112   -4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   18.5843   -3.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   18.9945   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   16.6191   -4.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   16.7882   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   14.6029   -4.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   13.8476   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   14.2106   -4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   14.8675   -5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   15.5161   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   17.0854   -4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   16.8813   -6.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   17.8984   -6.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   19.6662   -7.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   20.2607   -8.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   20.6556   -8.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   20.3696   -9.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   19.2598   -7.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (45) 
45

>  <CG3:LigDesolv>  (45) 
2.918762

>  <CG3:Clash>  (45) 
0.596123

>  <Binding Affinity Score>  (45) 
-26.57

>  <CG4:HB>  (45) 
-2.428238

>  <FredScore>  (45) 
-8.472035

>  <CG3:Steric>  (45) 
-8.311388

>  <CG3:LigDesolvHB>  (45) 
-2.972881

>  <ID>  (45) 
3

>  <Unaligned Pharm. Score>  (45) 
37.54

>  <CG3:ProDesolv>  (45) 
1.725586

>  <IC50>  (45) 
1930

>  <COVALENT_DIST>  (45) 
3.74

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -1.6080   19.1552   -7.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   18.8532   -7.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   17.6076   -6.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   16.5237   -6.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   15.8854   -5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   14.6012   -5.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   14.3565   -4.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   15.3752   -4.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   15.0858   -3.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   13.8964   -3.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   12.9274   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   11.6104   -3.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   10.9103   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   11.7917   -4.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   13.0735   -4.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   11.5314   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    9.8486   -3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   11.2161   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   15.9237   -3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   13.5600   -5.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   13.2684   -6.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   12.6785   -5.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   13.9272   -6.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   15.7720   -4.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   15.9164   -5.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   17.2589   -6.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851   18.0236   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   17.2528   -7.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   15.1065   -6.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175   15.8708   -4.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   14.5198   -3.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   14.4866   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   14.5476   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   13.6359   -4.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   16.6380   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   16.5238   -4.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   15.7880   -7.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   16.8892   -6.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   19.8824   -7.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   19.9662   -8.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   19.2867   -9.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403   20.7002   -8.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   20.5422   -6.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (46) 
46

>  <CG3:LigDesolv>  (46) 
3.137948

>  <CG3:Clash>  (46) 
0.593964

>  <Binding Affinity Score>  (46) 
-20.39

>  <CG4:HB>  (46) 
-2.168004

>  <FredScore>  (46) 
-8.332226

>  <CG3:Steric>  (46) 
-8.793327

>  <CG3:LigDesolvHB>  (46) 
-2.938641

>  <ID>  (46) 
3

>  <Unaligned Pharm. Score>  (46) 
-1.0

>  <CG3:ProDesolv>  (46) 
1.835834

>  <IC50>  (46) 
1930

>  <COVALENT_DIST>  (46) 
4.17

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -5.1055   20.3757   -4.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   19.6059   -5.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   18.4964   -4.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   17.5907   -5.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   16.6116   -4.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   15.7378   -5.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   15.2645   -4.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   16.1426   -4.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   15.6339   -3.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   14.3424   -3.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   13.5215   -3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   12.1538   -3.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   11.6453   -4.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   12.7028   -4.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   13.8967   -4.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   12.6152   -5.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   10.5776   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   11.6048   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   16.3635   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   15.3664   -6.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   15.7061   -7.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   14.2804   -6.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   15.8252   -6.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   15.8128   -3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   16.7059   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698   18.1945   -3.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   18.4764   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   18.7878   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   16.4239   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   16.5132   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   14.5749   -4.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   13.9024   -4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   14.0652   -3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   14.8804   -5.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   15.4370   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   17.2021   -3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   17.0613   -6.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   18.1727   -5.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   19.8669   -6.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   20.4619   -7.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   20.7459   -7.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   20.6797   -8.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   19.5687   -7.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (47) 
47

>  <CG3:LigDesolv>  (47) 
2.871576

>  <CG3:Clash>  (47) 
0.634261

>  <Binding Affinity Score>  (47) 
-24.21

>  <CG4:HB>  (47) 
-2.455921

>  <FredScore>  (47) 
-8.33029

>  <CG3:Steric>  (47) 
-7.624594

>  <CG3:LigDesolvHB>  (47) 
-3.406797

>  <ID>  (47) 
3

>  <Unaligned Pharm. Score>  (47) 
-1.0

>  <CG3:ProDesolv>  (47) 
1.651185

>  <IC50>  (47) 
1930

>  <COVALENT_DIST>  (47) 
4.37

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
    1.7054   19.9685   -5.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   19.7319   -6.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   18.6718   -6.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   17.6903   -5.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   17.3932   -4.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   16.3778   -3.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   15.7725   -3.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   16.5307   -3.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   15.8972   -2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   14.5825   -3.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   13.8843   -3.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   12.5291   -3.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   12.1610   -3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   13.2974   -3.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   14.3950   -3.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   13.3243   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   11.1248   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   11.8982   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   16.5327   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   15.9825   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   14.9186   -2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   16.1661   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   16.5571   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   16.9729   -5.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   18.0463   -6.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   18.3731   -7.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   19.2127   -7.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   17.5290   -7.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   17.7357   -7.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   18.9655   -6.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   15.5854   -6.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   14.8378   -5.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   15.3632   -6.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   15.5725   -6.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   16.9396   -4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   18.3080   -3.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   16.7878   -5.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   18.0477   -4.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   20.6333   -7.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   21.9106   -7.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   22.2729   -6.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   22.6202   -8.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   20.2351   -8.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (48) 
48

>  <CG3:LigDesolv>  (48) 
3.235744

>  <CG3:Clash>  (48) 
0.616841

>  <Binding Affinity Score>  (48) 
-20.66

>  <CG4:HB>  (48) 
-2.47281

>  <FredScore>  (48) 
-7.862912

>  <CG3:Steric>  (48) 
-9.601204

>  <CG3:LigDesolvHB>  (48) 
-2.773502

>  <ID>  (48) 
3

>  <Unaligned Pharm. Score>  (48) 
36.99

>  <CG3:ProDesolv>  (48) 
3.132019

>  <IC50>  (48) 
1930

>  <COVALENT_DIST>  (48) 
1.58

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -2.6932   19.7058   -5.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   19.0745   -6.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   17.7054   -6.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   16.9414   -6.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   15.7052   -5.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   14.8077   -6.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   14.5106   -5.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   15.5065   -4.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   15.1665   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   13.9449   -3.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   13.0008   -3.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   11.6620   -3.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   10.9985   -4.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   11.9258   -5.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   13.1986   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   11.7016   -5.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    9.9269   -4.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   11.2304   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   15.9872   -3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   14.2231   -7.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   14.5202   -7.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   13.1320   -7.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   14.5649   -7.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   15.0090   -5.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   15.4460   -6.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   16.9631   -6.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   17.1920   -5.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   17.3173   -7.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   15.1380   -7.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992   14.9699   -6.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   13.4837   -5.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   13.2019   -4.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   13.0913   -5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   13.0748   -6.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   15.3602   -4.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   16.0405   -4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   16.6573   -7.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   17.5739   -6.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   19.8188   -6.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   20.8938   -5.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   21.2092   -4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399   21.4804   -5.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   19.4730   -6.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (49) 
49

>  <CG3:LigDesolv>  (49) 
2.548652

>  <CG3:Clash>  (49) 
0.498955

>  <Binding Affinity Score>  (49) 
-17.87

>  <CG4:HB>  (49) 
-1.945473

>  <FredScore>  (49) 
-7.3469

>  <CG3:Steric>  (49) 
-8.289037

>  <CG3:LigDesolvHB>  (49) 
-2.285108

>  <ID>  (49) 
3

>  <Unaligned Pharm. Score>  (49) 
36.27

>  <CG3:ProDesolv>  (49) 
2.125111

>  <IC50>  (49) 
1930

>  <COVALENT_DIST>  (49) 
5.34

$$$$
3
     RDKit          3D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -1.5498   20.4541   -7.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   20.3296   -6.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   19.1343   -5.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   17.9017   -5.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   17.0917   -4.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   15.8599   -5.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   15.2793   -4.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   15.9716   -4.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   15.3658   -4.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   14.1371   -3.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   13.5012   -3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   12.2392   -3.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   11.9135   -3.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   12.9822   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   13.9939   -4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   13.0212   -4.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   10.9515   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   11.6412   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   15.9470   -4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   15.2348   -6.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   15.1718   -7.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   14.2250   -6.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   15.8237   -6.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   16.8061   -3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   18.1357   -3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   18.9656   -4.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   19.9279   -4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   18.4847   -4.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   17.9533   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   18.7279   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   15.8046   -4.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   14.8569   -4.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   15.6552   -3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   16.1924   -4.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   16.3747   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   17.6746   -4.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   17.3329   -6.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   18.1372   -6.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   21.5335   -5.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   22.7287   -5.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   22.8059   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   23.6482   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   21.4159   -5.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 39  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 24  1  0
  5 36  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 35  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
>  <Pose Index>  (50) 
50

>  <CG3:LigDesolv>  (50) 
3.970405

>  <CG3:Clash>  (50) 
0.596427

>  <Binding Affinity Score>  (50) 
-20.17

>  <CG4:HB>  (50) 
-2.550977

>  <FredScore>  (50) 
-6.593332

>  <CG3:Steric>  (50) 
-7.223395

>  <CG3:LigDesolvHB>  (50) 
-3.227433

>  <ID>  (50) 
3

>  <Unaligned Pharm. Score>  (50) 
-1.0

>  <CG3:ProDesolv>  (50) 
1.841641

>  <IC50>  (50) 
1930

>  <COVALENT_DIST>  (50) 
3.19

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    1.0498   20.1688   -5.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   20.2555   -6.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   19.3404   -6.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   17.9252   -6.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   17.4157   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   17.6873   -4.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   19.1621   -5.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   19.6318   -6.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   20.6873   -6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   19.0899   -7.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   19.7728   -4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   19.3093   -5.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   17.0766   -5.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   17.4071   -3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   17.9207   -3.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   15.9944   -4.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   15.4542   -4.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   16.2732   -3.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   15.6950   -3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   14.3839   -3.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   13.6240   -3.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   12.2554   -3.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   11.8191   -3.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   12.9245   -4.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   14.0737   -4.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   12.8976   -4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   10.7623   -4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   11.6596   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   16.3784   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   15.3653   -4.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   17.3766   -6.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   17.7802   -6.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   21.4168   -7.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   21.2027   -8.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   20.1892   -8.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   22.0147   -9.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   22.4125   -6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 16  1  0
  5 15  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (51) 
1

>  <AlignmentState>  (51) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (51) 
3.535296

>  <CG3:Clash>  (51) 
0.193363

>  <Binding Affinity Score>  (51) 
-24.67

>  <CG4:HB>  (51) 
-2.734143

>  <FredScore>  (51) 
-11.816686

>  <CG3:Steric>  (51) 
-11.746031

>  <CG3:LigDesolvHB>  (51) 
-3.474468

>  <ID>  (51) 
4

>  <Unaligned Pharm. Score>  (51) 
57.5

>  <CG3:ProDesolv>  (51) 
2.409297

>  <IC50>  (51) 
56

>  <COVALENT_DIST>  (51) 
0.67

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.7437   20.0643   -5.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   20.1510   -6.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   19.2359   -6.1640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   17.8207   -5.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   17.3112   -4.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   17.5828   -4.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   19.0577   -4.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   19.5274   -6.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   20.5829   -6.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   18.9854   -7.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   19.6684   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   19.2048   -5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   16.9721   -5.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   17.3027   -3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   17.8162   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   15.8899   -4.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   15.3498   -4.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   16.1687   -3.7556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   15.5906   -3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   14.2794   -3.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   13.5196   -3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   12.1509   -3.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   11.7146   -3.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   12.8201   -4.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   13.9692   -3.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   12.7931   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   10.6578   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   11.5551   -3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   16.2740   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   15.2608   -4.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   17.2721   -6.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   17.6757   -5.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   21.3124   -7.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   21.0982   -8.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   20.0848   -8.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   21.9103   -9.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   22.3080   -6.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 16  1  0
  5 15  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (52) 
2

>  <AlignmentState>  (52) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (52) 
3.421768

>  <CG3:Clash>  (52) 
0.141416

>  <Binding Affinity Score>  (52) 
-24.04

>  <CG4:HB>  (52) 
-2.480835

>  <FredScore>  (52) 
-11.805336

>  <CG3:Steric>  (52) 
-11.697245

>  <CG3:LigDesolvHB>  (52) 
-3.25298

>  <ID>  (52) 
4

>  <Unaligned Pharm. Score>  (52) 
47.95

>  <CG3:ProDesolv>  (52) 
2.062541

>  <IC50>  (52) 
56

>  <COVALENT_DIST>  (52) 
0.83

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.1249   21.6390   -5.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   20.4204   -4.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   19.4770   -5.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   18.0504   -5.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   17.3632   -4.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   15.9396   -4.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   15.3871   -3.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   16.1951   -3.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   15.6051   -3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   14.2912   -3.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   13.5425   -3.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   12.1745   -3.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   11.7511   -3.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   12.8644   -3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   14.0050   -3.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   12.8482   -4.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   10.6968   -3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   11.5707   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   16.2799   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   15.3184   -4.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   17.6122   -4.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   19.1075   -4.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   19.7544   -5.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   20.8208   -5.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   19.3293   -6.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   19.6024   -3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   19.2515   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   17.1045   -5.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   17.1983   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   17.7532   -3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   17.6206   -6.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   17.9143   -4.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   19.9287   -4.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   20.3122   -3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   20.9743   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   19.9846   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   19.2699   -5.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (53) 
3

>  <CG3:LigDesolv>  (53) 
2.939276

>  <CG3:Clash>  (53) 
0.209572

>  <Binding Affinity Score>  (53) 
-27.65

>  <CG4:HB>  (53) 
-2.563656

>  <FredScore>  (53) 
-11.565929

>  <CG3:Steric>  (53) 
-11.071304

>  <CG3:LigDesolvHB>  (53) 
-3.39491

>  <ID>  (53) 
4

>  <Unaligned Pharm. Score>  (53) 
38.14

>  <CG3:ProDesolv>  (53) 
2.315094

>  <IC50>  (53) 
56

>  <COVALENT_DIST>  (53) 
4.91

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.5617   21.5917   -6.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   20.5180   -5.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   19.3184   -5.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   17.9998   -5.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   17.3892   -4.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   15.9649   -4.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   15.4225   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   16.2400   -3.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   15.6597   -3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   14.3475   -3.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   13.5890   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   12.2199   -3.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   11.7854   -3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   12.8927   -4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   14.0410   -3.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   12.8675   -4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   10.7286   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   11.6225   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   16.3420   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   15.3368   -4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   17.6382   -4.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   18.0821   -6.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   19.3268   -6.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   20.2307   -6.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   19.3925   -7.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   18.2966   -6.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   17.2694   -7.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   16.7166   -4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   18.4009   -4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   17.8267   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   17.3744   -6.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   18.0766   -4.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   20.5042   -5.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   21.3705   -5.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   22.0697   -6.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   21.4085   -4.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   19.7917   -4.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (54) 
4

>  <CG3:LigDesolv>  (54) 
3.234904

>  <CG3:Clash>  (54) 
0.184359

>  <Binding Affinity Score>  (54) 
-19.7

>  <CG4:HB>  (54) 
-2.597004

>  <FredScore>  (54) 
-11.245829

>  <CG3:Steric>  (54) 
-11.087692

>  <CG3:LigDesolvHB>  (54) 
-3.492171

>  <ID>  (54) 
4

>  <Unaligned Pharm. Score>  (54) 
38.11

>  <CG3:ProDesolv>  (54) 
2.511776

>  <IC50>  (54) 
56

>  <COVALENT_DIST>  (54) 
3.6

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.1233   21.5345   -5.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   20.3159   -5.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   19.3725   -5.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   17.9459   -5.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   17.2587   -4.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   15.8351   -4.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   15.2826   -3.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   16.0906   -3.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   15.5006   -3.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   14.1867   -3.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   13.4380   -3.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   12.0700   -3.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   11.6466   -4.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   12.7600   -4.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   13.9005   -3.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   12.7437   -4.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   10.5923   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   11.4663   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   16.1755   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   15.2139   -4.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   17.5078   -4.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   19.0030   -4.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   19.6499   -5.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   20.7164   -5.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   19.2249   -6.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   19.4980   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   19.1470   -4.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   17.0001   -5.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   17.0939   -3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   17.6487   -3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   17.5161   -6.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   17.8098   -4.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   19.8243   -4.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   20.2077   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   20.8699   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   19.8801   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   19.1655   -5.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (55) 
5

>  <CG3:LigDesolv>  (55) 
2.921085

>  <CG3:Clash>  (55) 
0.206978

>  <Binding Affinity Score>  (55) 
-27.02

>  <CG4:HB>  (55) 
-2.520213

>  <FredScore>  (55) 
-11.243599

>  <CG3:Steric>  (55) 
-10.958229

>  <CG3:LigDesolvHB>  (55) 
-3.224312

>  <ID>  (55) 
4

>  <Unaligned Pharm. Score>  (55) 
38.15

>  <CG3:ProDesolv>  (55) 
2.331091

>  <IC50>  (55) 
56

>  <COVALENT_DIST>  (55) 
4.81

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.3554   21.6573   -5.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   20.5265   -4.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   19.3734   -5.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   17.9976   -4.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   17.3300   -3.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   15.8940   -3.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   15.2657   -3.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   16.0044   -3.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   15.3419   -2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   14.0142   -3.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   13.3365   -3.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   11.9754   -3.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   11.6334   -3.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   12.7927   -4.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   13.8777   -3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   12.8428   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   10.5972   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   11.3242   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   15.9624   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   15.3238   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   17.6793   -4.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   18.2765   -5.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   19.5070   -5.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   20.4069   -5.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   19.6751   -6.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   18.5566   -5.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   17.5243   -6.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   16.7726   -4.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   18.3876   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   17.6543   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   17.4644   -5.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   17.9850   -4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   20.3857   -4.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   21.2455   -4.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   22.0316   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   21.1930   -4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   19.5887   -3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (56) 
6

>  <CG3:LigDesolv>  (56) 
3.065693

>  <CG3:Clash>  (56) 
0.203449

>  <Binding Affinity Score>  (56) 
-20.5

>  <CG4:HB>  (56) 
-2.592417

>  <FredScore>  (56) 
-11.161841

>  <CG3:Steric>  (56) 
-11.007466

>  <CG3:LigDesolvHB>  (56) 
-3.222444

>  <ID>  (56) 
4

>  <Unaligned Pharm. Score>  (56) 
38.26

>  <CG3:ProDesolv>  (56) 
2.391344

>  <IC50>  (56) 
56

>  <COVALENT_DIST>  (56) 
4.46

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.8281   19.4241   -6.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   19.6283   -6.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   18.6534   -6.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   17.2640   -5.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   16.7332   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   15.3310   -4.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   14.8720   -4.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   15.7573   -3.7606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   15.2571   -3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   13.9679   -3.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   13.1396   -3.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   11.7719   -3.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   11.2546   -3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   12.3063   -4.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   13.5057   -3.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   12.2113   -4.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   10.1855   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   11.2286   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   15.9923   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   14.6531   -4.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   16.9111   -4.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   18.3609   -4.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   18.8545   -6.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   19.8925   -6.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   18.2766   -6.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   19.0032   -4.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   18.4396   -4.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   16.2602   -5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   16.6182   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   17.2775   -3.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   16.6814   -6.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   17.1870   -5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   21.0075   -6.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   22.0262   -6.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   21.8354   -5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   23.0607   -6.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   21.1575   -7.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (57) 
7

>  <CG3:LigDesolv>  (57) 
3.766441

>  <CG3:Clash>  (57) 
0.347336

>  <Binding Affinity Score>  (57) 
-26.36

>  <CG4:HB>  (57) 
-2.765317

>  <FredScore>  (57) 
-10.792916

>  <CG3:Steric>  (57) 
-10.986156

>  <CG3:LigDesolvHB>  (57) 
-3.563502

>  <ID>  (57) 
4

>  <Unaligned Pharm. Score>  (57) 
-1.0

>  <CG3:ProDesolv>  (57) 
2.408282

>  <IC50>  (57) 
56

>  <COVALENT_DIST>  (57) 
1.63

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.5911   18.7421   -7.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   19.1741   -7.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   18.5109   -6.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   17.1791   -5.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   17.1534   -4.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   15.8081   -3.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   15.2411   -3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   16.0279   -3.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   15.4243   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   14.1151   -2.8644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   13.3876   -3.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   12.0294   -3.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   11.6277   -3.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   12.7453   -3.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   13.8659   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   12.7448   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   10.5840   -4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   11.4181   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   16.0823   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   15.2565   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   17.6399   -4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   19.0049   -4.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   18.9899   -6.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   19.9744   -6.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   18.2954   -6.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   19.7688   -4.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   19.2827   -4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   16.9217   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   17.7094   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   17.8026   -3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   16.4703   -6.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   16.8909   -5.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   20.4918   -7.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   20.8749   -8.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   20.2232   -9.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   21.8308   -9.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   21.1139   -7.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (58) 
8

>  <CG3:LigDesolv>  (58) 
4.383793

>  <CG3:Clash>  (58) 
0.345016

>  <Binding Affinity Score>  (58) 
-20.55

>  <CG4:HB>  (58) 
-2.556084

>  <FredScore>  (58) 
-10.704447

>  <CG3:Steric>  (58) 
-11.273211

>  <CG3:LigDesolvHB>  (58) 
-3.637028

>  <ID>  (58) 
4

>  <Unaligned Pharm. Score>  (58) 
38.08

>  <CG3:ProDesolv>  (58) 
2.033067

>  <IC50>  (58) 
56

>  <COVALENT_DIST>  (58) 
1.31

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.2521   19.5672   -6.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   19.5728   -6.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   18.6494   -6.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   17.2698   -5.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   16.8647   -4.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   17.0933   -4.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   18.5268   -4.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   18.8942   -6.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   19.9227   -6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   18.2628   -6.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   19.2231   -4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   18.6345   -4.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   16.4000   -5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   16.8927   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   17.4604   -3.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   15.4694   -4.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   15.0072   -4.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   15.8825   -3.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   15.3796   -3.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   14.0963   -3.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   13.2778   -3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   11.9181   -3.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   11.4097   -3.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   12.4591   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   13.6478   -3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   12.3696   -4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   10.3479   -3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   11.3741   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   16.1067   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   14.7992   -4.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   16.6316   -6.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   17.1602   -6.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   20.6397   -7.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   20.2982   -8.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   19.2520   -9.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   21.0362   -9.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   21.6718   -7.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 16  1  0
  5 15  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (59) 
9

>  <AlignmentState>  (59) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (59) 
3.48945

>  <CG3:Clash>  (59) 
0.310985

>  <Binding Affinity Score>  (59) 
-21.51

>  <CG4:HB>  (59) 
-2.586297

>  <FredScore>  (59) 
-10.704115

>  <CG3:Steric>  (59) 
-10.078821

>  <CG3:LigDesolvHB>  (59) 
-3.461246

>  <ID>  (59) 
4

>  <Unaligned Pharm. Score>  (59) 
46.64

>  <CG3:ProDesolv>  (59) 
1.621815

>  <IC50>  (59) 
56

>  <COVALENT_DIST>  (59) 
1.85

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.0469   18.2089   -8.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   18.8408   -7.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   18.2675   -6.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   16.9837   -5.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   17.0990   -4.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   15.8004   -3.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   15.2305   -3.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   16.0241   -3.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   15.4174   -3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   14.0991   -3.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   13.3653   -3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   11.9974   -3.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   11.5916   -3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   12.7163   -3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   13.8457   -3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   12.7147   -3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   10.5402   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   11.3825   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   16.0809   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   15.2856   -3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   17.6447   -4.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   18.9533   -4.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   18.7978   -6.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   19.7439   -6.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   18.0760   -6.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   19.7438   -4.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   19.2685   -4.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   16.9129   -4.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   17.8141   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   17.7737   -4.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   16.2456   -6.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   16.6549   -6.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   20.3114   -7.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   21.0557   -6.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   20.5804   -5.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   22.1400   -6.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   20.7485   -8.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (60) 
10

>  <CG3:LigDesolv>  (60) 
4.125714

>  <CG3:Clash>  (60) 
0.292683

>  <Binding Affinity Score>  (60) 
-20.13

>  <CG4:HB>  (60) 
-2.495043

>  <FredScore>  (60) 
-10.454081

>  <CG3:Steric>  (60) 
-11.025867

>  <CG3:LigDesolvHB>  (60) 
-3.271779

>  <ID>  (60) 
4

>  <Unaligned Pharm. Score>  (60) 
37.81

>  <CG3:ProDesolv>  (60) 
1.92021

>  <IC50>  (60) 
56

>  <COVALENT_DIST>  (60) 
1.66

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.2002   15.4896   -7.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   16.0350   -6.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   16.9956   -5.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   17.4482   -5.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   17.2835   -4.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   15.8746   -4.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   15.3944   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   16.2612   -3.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   15.7407   -3.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   14.4468   -2.9502 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   13.6374   -3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   12.2707   -3.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   11.7754   -3.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   12.8405   -4.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   14.0254   -3.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   12.7637   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   10.7106   -3.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   11.7139   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   16.4615   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   15.2103   -4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   17.9297   -3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   17.4943   -3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   17.6699   -4.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710   18.7291   -4.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   17.2063   -3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   18.0829   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   16.4447   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   17.6661   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   19.0289   -3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   17.7588   -5.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   16.8497   -6.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   18.4982   -6.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   15.6340   -5.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   14.3565   -5.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   13.6311   -5.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1073   14.0016   -4.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7160   16.3863   -5.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (61) 
11

>  <CG3:LigDesolv>  (61) 
3.534114

>  <CG3:Clash>  (61) 
0.382803

>  <Binding Affinity Score>  (61) 
-27.19

>  <CG4:HB>  (61) 
-2.41925

>  <FredScore>  (61) 
-10.417206

>  <CG3:Steric>  (61) 
-10.374956

>  <CG3:LigDesolvHB>  (61) 
-3.016555

>  <ID>  (61) 
4

>  <Unaligned Pharm. Score>  (61) 
37.91

>  <CG3:ProDesolv>  (61) 
1.476639

>  <IC50>  (61) 
56

>  <COVALENT_DIST>  (61) 
9.25

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.9966   15.4066   -6.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444   16.1315   -5.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   16.9751   -4.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   17.0937   -5.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   16.9125   -4.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   15.5004   -4.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   15.0072   -4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   15.8641   -3.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   15.3311   -3.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   14.0331   -3.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   13.2339   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   11.8663   -3.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   11.3833   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   12.4575   -4.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   13.6352   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   12.3913   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   10.3198   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   11.3009   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   16.0442   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   14.8433   -4.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   17.5511   -3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   18.5330   -3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   17.8353   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   18.5831   -3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   17.1817   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   19.3671   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   18.9456   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   16.7659   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   18.0699   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   17.3738   -5.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   16.3266   -6.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   18.0705   -6.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   16.1127   -4.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   15.8542   -5.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714   15.6625   -6.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5413   15.8266   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   16.3091   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (62) 
12

>  <CG3:LigDesolv>  (62) 
3.546936

>  <CG3:Clash>  (62) 
0.45849

>  <Binding Affinity Score>  (62) 
-28.53

>  <CG4:HB>  (62) 
-2.502626

>  <FredScore>  (62) 
-10.403042

>  <CG3:Steric>  (62) 
-9.920137

>  <CG3:LigDesolvHB>  (62) 
-3.442294

>  <ID>  (62) 
4

>  <Unaligned Pharm. Score>  (62) 
37.8

>  <CG3:ProDesolv>  (62) 
1.456591

>  <IC50>  (62) 
56

>  <COVALENT_DIST>  (62) 
9.29

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.9966   15.4066   -6.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444   16.1315   -5.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   16.9751   -4.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   17.0937   -5.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   16.9125   -4.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   15.5004   -4.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   15.0072   -4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   15.8641   -3.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   15.3311   -3.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   14.0331   -3.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   13.2339   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   11.8663   -3.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   11.3833   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   12.4575   -4.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   13.6352   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   12.3913   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   10.3198   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   11.3009   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   16.0442   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   14.8433   -4.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   17.5511   -3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   18.5330   -3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   17.8353   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   18.5831   -3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   17.1817   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   19.3671   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   18.9456   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   16.7659   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   18.0699   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   17.3738   -5.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   16.3266   -6.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   18.0705   -6.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   16.1127   -4.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   15.8542   -5.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714   15.6625   -6.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5413   15.8266   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   16.3091   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (63) 
13

>  <CG3:LigDesolv>  (63) 
3.546936

>  <CG3:Clash>  (63) 
0.45849

>  <Binding Affinity Score>  (63) 
-28.53

>  <CG4:HB>  (63) 
-2.502626

>  <FredScore>  (63) 
-10.403039

>  <CG3:Steric>  (63) 
-9.920136

>  <CG3:LigDesolvHB>  (63) 
-3.442293

>  <ID>  (63) 
4

>  <Unaligned Pharm. Score>  (63) 
37.8

>  <CG3:ProDesolv>  (63) 
1.45659

>  <IC50>  (63) 
56

>  <COVALENT_DIST>  (63) 
9.29

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -1.6334   20.5772   -6.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   19.5723   -6.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   18.3046   -6.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   17.0630   -5.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   16.4026   -4.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   15.0169   -4.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   14.6194   -4.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   15.5511   -3.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   15.1102   -3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   13.8410   -3.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   12.9645   -3.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   11.6016   -3.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   11.0258   -3.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   12.0345   -4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   13.2676   -3.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   11.8895   -4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    9.9508   -3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   11.0987   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   15.8816   -3.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   14.3050   -4.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   16.4823   -4.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   16.8397   -6.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   18.1487   -6.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   18.9976   -6.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   18.1843   -7.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   16.9353   -6.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   16.0319   -7.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   15.5141   -4.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   17.2268   -4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   16.9033   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   16.4088   -6.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   17.2619   -5.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   19.7240   -5.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   20.6630   -5.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   21.2999   -6.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   20.8224   -5.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   19.0696   -4.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (64) 
14

>  <CG3:LigDesolv>  (64) 
3.003313

>  <CG3:Clash>  (64) 
0.306985

>  <Binding Affinity Score>  (64) 
-16.52

>  <CG4:HB>  (64) 
-2.337508

>  <FredScore>  (64) 
-10.370503

>  <CG3:Steric>  (64) 
-10.098617

>  <CG3:LigDesolvHB>  (64) 
-3.328466

>  <ID>  (64) 
4

>  <Unaligned Pharm. Score>  (64) 
-1.0

>  <CG3:ProDesolv>  (64) 
2.08379

>  <IC50>  (64) 
56

>  <COVALENT_DIST>  (64) 
3.21

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.2862   16.3890   -7.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   16.5276   -7.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   17.1351   -6.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   17.7029   -5.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   17.1273   -4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   15.7336   -4.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   15.3159   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   16.2333   -3.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   15.7728   -3.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   14.4963   -3.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   13.6346   -3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   12.2692   -3.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   11.7118   -3.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   12.7353   -4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   13.9584   -3.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   12.6063   -4.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   10.6379   -3.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   11.7528   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   16.5331   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   15.0321   -4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   17.2498   -4.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   16.7173   -5.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   17.3209   -6.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   18.3674   -6.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   16.8098   -7.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   16.9499   -5.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   15.6254   -5.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   16.6932   -3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   18.3030   -4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   17.6748   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   17.4711   -5.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   18.7986   -5.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   16.0052   -9.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   14.7036   -9.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   14.0474   -8.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   14.2613  -10.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   16.6911   -9.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (65) 
15

>  <CG3:LigDesolv>  (65) 
3.773576

>  <CG3:Clash>  (65) 
0.363885

>  <Binding Affinity Score>  (65) 
-23.07

>  <CG4:HB>  (65) 
-2.373443

>  <FredScore>  (65) 
-10.362538

>  <CG3:Steric>  (65) 
-10.731387

>  <CG3:LigDesolvHB>  (65) 
-3.268322

>  <ID>  (65) 
4

>  <Unaligned Pharm. Score>  (65) 
37.77

>  <CG3:ProDesolv>  (65) 
1.873154

>  <IC50>  (65) 
56

>  <COVALENT_DIST>  (65) 
6.95

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.0814   17.8829   -8.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   18.5148   -7.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   17.9415   -6.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   16.6577   -6.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   16.7730   -4.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   15.4745   -3.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   14.9046   -3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   15.6981   -3.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   15.0914   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   13.7731   -3.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   13.0393   -3.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   11.6714   -3.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   11.2656   -3.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   12.3903   -3.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   13.5198   -3.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   12.3887   -4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   10.2142   -3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   11.0566   -3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   15.7549   -3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   14.9596   -3.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   17.3187   -4.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   18.6273   -4.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   18.4718   -6.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   19.4179   -6.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   17.7500   -6.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   19.4178   -4.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   18.9425   -4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   16.5869   -4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   17.4881   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   17.4477   -4.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   15.9196   -6.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   16.3289   -6.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   19.9854   -7.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   20.7297   -6.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   20.2544   -5.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   21.8140   -6.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   20.4225   -8.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (66) 
16

>  <CG3:LigDesolv>  (66) 
3.946503

>  <CG3:Clash>  (66) 
0.337769

>  <Binding Affinity Score>  (66) 
-20.61

>  <CG4:HB>  (66) 
-2.443457

>  <FredScore>  (66) 
-10.266658

>  <CG3:Steric>  (66) 
-11.223114

>  <CG3:LigDesolvHB>  (66) 
-2.898898

>  <ID>  (66) 
4

>  <Unaligned Pharm. Score>  (66) 
37.38

>  <CG3:ProDesolv>  (66) 
2.01454

>  <IC50>  (66) 
56

>  <COVALENT_DIST>  (66) 
1.83

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.3546   15.9679   -5.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   16.3509   -5.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   17.2208   -5.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   17.6382   -5.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   17.3430   -4.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   15.9106   -4.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   15.3324   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   16.1191   -3.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   15.5045   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   14.1839   -3.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   13.4572   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   12.0892   -3.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   11.6917   -3.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   12.8218   -4.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   13.9462   -3.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   12.8272   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   10.6416   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   11.4690   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   16.1627   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   15.3052   -4.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   17.9160   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   17.5237   -2.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   17.8303   -3.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   18.9071   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148   17.3980   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   18.0651   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   16.4547   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   17.5604   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   19.0158   -3.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   17.7931   -4.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   17.0925   -6.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   18.7096   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   15.8554   -7.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   14.5411   -7.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   13.8552   -6.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   14.1172   -8.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   16.5707   -7.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (67) 
17

>  <CG3:LigDesolv>  (67) 
3.500392

>  <CG3:Clash>  (67) 
0.458168

>  <Binding Affinity Score>  (67) 
-30.92

>  <CG4:HB>  (67) 
-2.626259

>  <FredScore>  (67) 
-10.206184

>  <CG3:Steric>  (67) 
-9.89116

>  <CG3:LigDesolvHB>  (67) 
-3.358219

>  <ID>  (67) 
4

>  <Unaligned Pharm. Score>  (67) 
-1.0

>  <CG3:ProDesolv>  (67) 
1.710894

>  <IC50>  (67) 
56

>  <COVALENT_DIST>  (67) 
7.47

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.4333   20.7701   -6.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   19.7199   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   18.5166   -5.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   17.2854   -5.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   16.1162   -4.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   14.9013   -5.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   14.5744   -4.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   15.5573   -4.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   15.1845   -3.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   13.9407   -3.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   13.0110   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   11.6563   -3.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   11.0149   -4.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   11.9729   -4.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   13.2419   -4.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   11.7712   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    9.9354   -4.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   11.2003   -3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   15.9956   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   14.2586   -5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   15.9495   -5.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   17.2540   -5.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   18.4602   -4.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   18.4657   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   19.3908   -4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   17.1246   -4.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7831   17.4543   -5.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   15.6047   -6.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   15.1707   -4.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   16.3099   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   17.0432   -6.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   17.4769   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   19.7278   -6.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   20.8582   -6.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   21.7520   -6.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   20.9261   -7.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   18.8165   -7.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (68) 
18

>  <CG3:LigDesolv>  (68) 
2.994455

>  <CG3:Clash>  (68) 
0.404616

>  <Binding Affinity Score>  (68) 
-23.59

>  <CG4:HB>  (68) 
-2.341232

>  <FredScore>  (68) 
-9.99151

>  <CG3:Steric>  (68) 
-9.798278

>  <CG3:LigDesolvHB>  (68) 
-3.199621

>  <ID>  (68) 
4

>  <Unaligned Pharm. Score>  (68) 
-1.0

>  <CG3:ProDesolv>  (68) 
1.94855

>  <IC50>  (68) 
56

>  <COVALENT_DIST>  (68) 
2.03

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.3484   15.1836   -7.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   15.9569   -6.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   16.8690   -5.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   17.0012   -6.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   16.9240   -5.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   15.5363   -4.7282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   15.1182   -4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   16.0302   -3.8617 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   15.5697   -3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   14.2979   -3.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   13.4416   -3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   12.0818   -3.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   11.5288   -3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   12.5493   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   13.7660   -3.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   12.4226   -4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   10.4598   -3.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   11.5663   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   16.3256   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   14.8390   -4.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   17.6308   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   18.5615   -3.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   17.7865   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   18.4906   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   17.1652   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   19.3642   -4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   19.0246   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   16.8821   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   18.2049   -3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   17.3947   -5.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   16.1908   -6.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   17.9494   -6.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   15.9227   -5.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   15.5784   -6.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8053   15.3295   -7.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0307   15.5352   -6.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528   16.1779   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (69) 
19

>  <CG3:LigDesolv>  (69) 
3.781012

>  <CG3:Clash>  (69) 
0.468873

>  <Binding Affinity Score>  (69) 
-28.12

>  <CG4:HB>  (69) 
-2.499479

>  <FredScore>  (69) 
-9.893132

>  <CG3:Steric>  (69) 
-10.180911

>  <CG3:LigDesolvHB>  (69) 
-3.210549

>  <ID>  (69) 
4

>  <Unaligned Pharm. Score>  (69) 
-1.0

>  <CG3:ProDesolv>  (69) 
1.747921

>  <IC50>  (69) 
56

>  <COVALENT_DIST>  (69) 
8.88

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.2170   18.9474   -7.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   19.2015   -7.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   18.3645   -6.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   17.0576   -6.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   16.9091   -4.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   15.5760   -4.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   15.1769   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   16.0804   -3.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   15.6391   -2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   14.3945   -2.7290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   13.5453   -3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   12.2116   -3.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   11.6580   -4.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   12.6521   -4.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   13.8524   -3.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   12.5187   -4.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.6076   -4.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   11.7128   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   16.3874   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   14.9028   -4.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   17.1700   -4.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   18.5164   -5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   18.6292   -6.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   19.6000   -6.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   17.8755   -7.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   19.3311   -4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   18.6327   -5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   16.3762   -5.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   17.1575   -3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   17.6256   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   16.2947   -6.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   16.9319   -6.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   20.4889   -7.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   21.0175   -8.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   20.5035   -9.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   21.9599   -9.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   20.9715   -7.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (70) 
20

>  <CG3:LigDesolv>  (70) 
4.722672

>  <CG3:Clash>  (70) 
0.247242

>  <Binding Affinity Score>  (70) 
-13.45

>  <CG4:HB>  (70) 
-2.205293

>  <FredScore>  (70) 
-9.861068

>  <CG3:Steric>  (70) 
-11.30258

>  <CG3:LigDesolvHB>  (70) 
-3.079953

>  <ID>  (70) 
4

>  <Unaligned Pharm. Score>  (70) 
37.65

>  <CG3:ProDesolv>  (70) 
1.756843

>  <IC50>  (70) 
56

>  <COVALENT_DIST>  (70) 
1.35

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.8086   16.0769   -5.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   16.4599   -5.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   17.3298   -5.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   17.7472   -5.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   17.4520   -4.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   16.0196   -4.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   15.4414   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   16.2281   -3.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   15.6134   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   14.2929   -3.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   13.5662   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   12.1982   -3.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   11.8007   -3.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   12.9308   -4.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   14.0551   -3.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   12.9362   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   10.7506   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   11.5780   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   16.2717   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   15.4141   -4.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   18.0250   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   17.6327   -2.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   17.9393   -3.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   19.0160   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   17.5070   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   18.1741   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   16.5637   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   17.6694   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   19.1248   -3.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   17.9021   -4.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   17.2015   -6.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   18.8185   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   15.9644   -7.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   14.6501   -7.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   13.9642   -6.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   14.2262   -8.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   16.6797   -7.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (71) 
21

>  <CG3:LigDesolv>  (71) 
3.363496

>  <CG3:Clash>  (71) 
0.401318

>  <Binding Affinity Score>  (71) 
-28.71

>  <CG4:HB>  (71) 
-2.369619

>  <FredScore>  (71) 
-9.85194

>  <CG3:Steric>  (71) 
-9.636851

>  <CG3:LigDesolvHB>  (71) 
-3.090136

>  <ID>  (71) 
4

>  <Unaligned Pharm. Score>  (71) 
38.37

>  <CG3:ProDesolv>  (71) 
1.479852

>  <IC50>  (71) 
56

>  <COVALENT_DIST>  (71) 
7.57

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.2454   17.9380   -8.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   18.9271   -7.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   18.8890   -6.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   17.5919   -5.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   17.5667   -5.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   16.3259   -4.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   15.8042   -3.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   16.6380   -3.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   16.0776   -3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   14.7715   -3.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   13.9962   -3.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   12.6279   -3.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   12.1734   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   13.2666   -3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   14.4269   -3.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   13.2242   -4.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   11.1139   -3.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   12.0441   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   16.7726   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   15.8163   -4.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   18.7457   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   20.0723   -4.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   20.0424   -5.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   20.9907   -5.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071   19.9280   -4.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   20.2811   -5.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   20.8867   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   18.6341   -3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   18.7682   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   17.6171   -5.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   17.4513   -5.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   16.7794   -6.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   20.2459   -8.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   20.4721   -8.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   19.6946   -8.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   21.4200   -9.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   20.9958   -8.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (72) 
22

>  <CG3:LigDesolv>  (72) 
3.519475

>  <CG3:Clash>  (72) 
0.305124

>  <Binding Affinity Score>  (72) 
-20.94

>  <CG4:HB>  (72) 
-2.443811

>  <FredScore>  (72) 
-9.793264

>  <CG3:Steric>  (72) 
-9.805131

>  <CG3:LigDesolvHB>  (72) 
-3.267076

>  <ID>  (72) 
4

>  <Unaligned Pharm. Score>  (72) 
37.12

>  <CG3:ProDesolv>  (72) 
1.898154

>  <IC50>  (72) 
56

>  <COVALENT_DIST>  (72) 
3.92

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.6279   18.0379   -6.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   18.1515   -6.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   17.7194   -5.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   17.7655   -6.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   17.3874   -4.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   15.9493   -4.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   15.3251   -4.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   16.0706   -3.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   15.4119   -3.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   14.0823   -2.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   13.3979   -3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   12.0333   -3.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   11.6846   -4.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   12.8431   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   13.9346   -4.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   12.8884   -5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   10.6448   -4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   11.3841   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   16.0377   -2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   15.3743   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   17.9762   -3.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   17.6022   -3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   17.0812   -4.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   17.1623   -4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   15.9958   -4.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   18.4850   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   16.8416   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   17.6366   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   19.0806   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   17.8063   -5.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   17.0824   -6.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   18.7779   -6.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   18.7901   -7.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   19.7166   -8.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   19.9906   -7.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   20.2201   -9.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   18.4899   -8.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (73) 
23

>  <CG3:LigDesolv>  (73) 
3.403442

>  <CG3:Clash>  (73) 
0.300076

>  <Binding Affinity Score>  (73) 
-26.99

>  <CG4:HB>  (73) 
-2.359242

>  <FredScore>  (73) 
-9.698269

>  <CG3:Steric>  (73) 
-10.163437

>  <CG3:LigDesolvHB>  (73) 
-2.612707

>  <ID>  (73) 
4

>  <Unaligned Pharm. Score>  (73) 
38.29

>  <CG3:ProDesolv>  (73) 
1.7336

>  <IC50>  (73) 
56

>  <COVALENT_DIST>  (73) 
4.77

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.8369   17.1990   -8.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   17.7554   -7.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   17.2270   -5.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   15.8934   -5.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   15.9503   -4.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   14.6132   -4.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   14.3429   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   15.3628   -3.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   15.0449   -3.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   13.8251   -3.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   12.8565   -3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   11.5126   -3.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   10.8219   -3.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   11.7368   -4.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   13.0299   -3.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   11.4911   -4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    9.7422   -3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   11.0950   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   15.8845   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   13.8368   -4.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   16.5951   -3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   17.9572   -3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   17.8565   -4.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   18.8390   -4.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   17.2196   -4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   18.6689   -4.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   18.3500   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   15.9461   -2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   16.7179   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   16.5367   -5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   15.2387   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   15.4900   -6.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   19.0795   -7.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   19.8702   -8.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   19.5383   -9.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   20.8530   -8.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   19.3753   -6.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (74) 
24

>  <CG3:LigDesolv>  (74) 
3.714215

>  <CG3:Clash>  (74) 
0.430845

>  <Binding Affinity Score>  (74) 
-19.91

>  <CG4:HB>  (74) 
-2.166192

>  <FredScore>  (74) 
-9.667461

>  <CG3:Steric>  (74) 
-9.888651

>  <CG3:LigDesolvHB>  (74) 
-3.277353

>  <ID>  (74) 
4

>  <Unaligned Pharm. Score>  (74) 
-1.0

>  <CG3:ProDesolv>  (74) 
1.519674

>  <IC50>  (74) 
56

>  <COVALENT_DIST>  (74) 
4.85

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.3379   21.6343   -5.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   20.4948   -5.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   19.3437   -5.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   17.9613   -5.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   17.2500   -4.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   15.8187   -4.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   15.1904   -4.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   15.9246   -3.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   15.2623   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   13.9388   -3.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   13.2655   -3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   11.9092   -3.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   11.5706   -4.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   12.7272   -4.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   13.8070   -4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   12.7790   -5.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   10.5384   -4.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   11.2588   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   15.8792   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   15.2518   -4.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   17.5990   -5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   18.2468   -6.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   19.4905   -6.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   20.3727   -6.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   19.7006   -7.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   18.5243   -6.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   17.5256   -7.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   16.6851   -5.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   18.2755   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   17.5373   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   17.4648   -6.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   17.9407   -4.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   20.3403   -4.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   21.2191   -4.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   22.0304   -4.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   21.1579   -3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   19.5180   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (75) 
25

>  <CG3:LigDesolv>  (75) 
3.099874

>  <CG3:Clash>  (75) 
0.154709

>  <Binding Affinity Score>  (75) 
-17.3

>  <CG4:HB>  (75) 
-2.28589

>  <FredScore>  (75) 
-9.612198

>  <CG3:Steric>  (75) 
-10.47994

>  <CG3:LigDesolvHB>  (75) 
-2.531904

>  <ID>  (75) 
4

>  <Unaligned Pharm. Score>  (75) 
38.0

>  <CG3:ProDesolv>  (75) 
2.430953

>  <IC50>  (75) 
56

>  <COVALENT_DIST>  (75) 
4.5

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.6217   19.9562   -7.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   18.8134   -7.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   18.4780   -6.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   17.1135   -6.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   17.0326   -5.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   15.6450   -4.9175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   15.2156   -4.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   16.1175   -4.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   15.6461   -3.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   14.3719   -3.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   13.5258   -3.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   12.1667   -3.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   11.6257   -3.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   12.6532   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   13.8621   -4.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   12.5363   -4.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   10.5590   -3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   11.6440   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   16.3941   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   14.9551   -5.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   17.7490   -3.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   19.1818   -4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   19.5371   -5.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   19.7976   -6.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   20.4453   -5.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   19.8926   -3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   19.3288   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   17.1937   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   17.7725   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   17.5040   -5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   16.4848   -6.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   16.7065   -7.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   17.7098   -8.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   17.8240   -8.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557   18.7150   -8.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837   17.0484   -9.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   16.8369   -8.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (76) 
26

>  <CG3:LigDesolv>  (76) 
3.026074

>  <CG3:Clash>  (76) 
0.319275

>  <Binding Affinity Score>  (76) 
-23.02

>  <CG4:HB>  (76) 
-2.401909

>  <FredScore>  (76) 
-9.513527

>  <CG3:Steric>  (76) 
-9.341732

>  <CG3:LigDesolvHB>  (76) 
-3.102951

>  <ID>  (76) 
4

>  <Unaligned Pharm. Score>  (76) 
37.98

>  <CG3:ProDesolv>  (76) 
1.987717

>  <IC50>  (76) 
56

>  <COVALENT_DIST>  (76) 
6.5

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.7711   17.8880   -8.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   18.9125   -7.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   18.9349   -6.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   17.6676   -5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   17.5799   -5.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   16.3787   -4.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   15.7875   -3.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   16.5528   -3.8377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   15.9261   -3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   14.6122   -3.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   13.9068   -3.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   12.5504   -3.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   12.1744   -3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   13.3065   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   14.4100   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   13.3269   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   11.1361   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   11.9240   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   16.5673   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   15.9522   -3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   18.8009   -4.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   20.0998   -4.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   20.1320   -5.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   21.0582   -6.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   20.1264   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   20.2006   -5.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   20.9541   -4.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   18.7962   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   18.7701   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   17.5214   -5.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   17.6360   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   16.8186   -6.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   20.2070   -8.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   20.4896   -8.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   19.7746   -8.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   21.4235   -9.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   20.8940   -8.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (77) 
27

>  <CG3:LigDesolv>  (77) 
3.755439

>  <CG3:Clash>  (77) 
0.248358

>  <Binding Affinity Score>  (77) 
-16.13

>  <CG4:HB>  (77) 
-2.215981

>  <FredScore>  (77) 
-9.473402

>  <CG3:Steric>  (77) 
-9.504687

>  <CG3:LigDesolvHB>  (77) 
-3.408071

>  <ID>  (77) 
4

>  <Unaligned Pharm. Score>  (77) 
37.18

>  <CG3:ProDesolv>  (77) 
1.651541

>  <IC50>  (77) 
56

>  <COVALENT_DIST>  (77) 
4.24

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.0723   16.6248   -7.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   16.5632   -5.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   17.1107   -4.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   17.8605   -4.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   17.2962   -4.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   15.9933   -4.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   15.4117   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   16.1950   -3.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   15.5771   -3.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   14.2561   -3.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   13.5329   -3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   12.1654   -3.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   11.7718   -4.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   12.9039   -4.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   14.0254   -4.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   12.9124   -4.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   10.7228   -4.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   11.5431   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   16.2326   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   15.4853   -5.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   17.1762   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485   16.4552   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   17.0607   -3.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   18.0378   -3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764   16.4331   -3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   16.5148   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   15.3925   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   16.6265   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   18.1772   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   17.9637   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   17.7960   -5.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   18.9250   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   15.8518   -5.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   16.2956   -6.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8247   17.1653   -7.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   15.8153   -6.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   14.9884   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (78) 
28

>  <CG3:LigDesolv>  (78) 
3.33217

>  <CG3:Clash>  (78) 
0.487695

>  <Binding Affinity Score>  (78) 
-28.13

>  <CG4:HB>  (78) 
-2.522562

>  <FredScore>  (78) 
-9.344063

>  <CG3:Steric>  (78) 
-8.809811

>  <CG3:LigDesolvHB>  (78) 
-3.288488

>  <ID>  (78) 
4

>  <Unaligned Pharm. Score>  (78) 
-1.0

>  <CG3:ProDesolv>  (78) 
1.456933

>  <IC50>  (78) 
56

>  <COVALENT_DIST>  (78) 
8.53

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.7255   17.5023   -6.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323   17.7156   -6.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   17.3818   -6.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   17.5459   -6.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   17.2631   -5.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   15.8430   -5.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   15.3193   -4.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   16.1527   -3.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   15.5902   -3.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   14.2826   -3.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   13.5079   -3.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   12.1384   -3.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   11.6849   -4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   12.7801   -4.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   13.9406   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   12.7390   -5.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   10.6247   -4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   11.5530   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   16.2849   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   15.2032   -5.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   17.8228   -3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   17.3308   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   16.7295   -4.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   16.7209   -4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   15.6622   -4.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   18.1711   -3.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   16.5822   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   17.5496   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   18.9307   -3.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   17.7630   -5.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   16.8669   -7.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   18.5725   -6.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   18.3715   -8.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   19.2205   -8.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922   19.4202   -8.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357   19.7319   -9.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   18.1465   -8.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (79) 
29

>  <CG3:LigDesolv>  (79) 
3.385138

>  <CG3:Clash>  (79) 
0.386974

>  <Binding Affinity Score>  (79) 
-27.39

>  <CG4:HB>  (79) 
-2.559362

>  <FredScore>  (79) 
-9.300611

>  <CG3:Steric>  (79) 
-9.315868

>  <CG3:LigDesolvHB>  (79) 
-3.178023

>  <ID>  (79) 
4

>  <Unaligned Pharm. Score>  (79) 
37.41

>  <CG3:ProDesolv>  (79) 
1.980531

>  <IC50>  (79) 
56

>  <COVALENT_DIST>  (79) 
5.2

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.8654   18.1019   -6.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622   18.2156   -6.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   17.7835   -6.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   17.8296   -6.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   17.4514   -5.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   16.0134   -5.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   15.3892   -4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   16.1346   -4.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   15.4759   -3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   14.1463   -3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   13.4620   -3.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   12.0973   -3.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   11.7487   -4.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   12.9071   -4.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   13.9986   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   12.9524   -5.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   10.7088   -4.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   11.4481   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   16.1018   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   15.4384   -5.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   18.0402   -3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   17.6663   -3.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   17.1452   -4.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   17.2264   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   16.0599   -4.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   18.5490   -3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   16.9056   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   17.7007   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   19.1446   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   17.8703   -5.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   17.1464   -7.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477   18.8419   -6.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   18.8541   -8.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   19.7806   -8.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9934   20.0547   -8.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   20.2841   -9.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   18.5539   -8.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (80) 
30

>  <CG3:LigDesolv>  (80) 
3.327644

>  <CG3:Clash>  (80) 
0.267784

>  <Binding Affinity Score>  (80) 
-22.34

>  <CG4:HB>  (80) 
-2.150253

>  <FredScore>  (80) 
-9.288855

>  <CG3:Steric>  (80) 
-9.848995

>  <CG3:LigDesolvHB>  (80) 
-2.635841

>  <ID>  (80) 
4

>  <Unaligned Pharm. Score>  (80) 
37.66

>  <CG3:ProDesolv>  (80) 
1.750807

>  <IC50>  (80) 
56

>  <COVALENT_DIST>  (80) 
4.95

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.5235   18.3440   -6.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   18.4576   -6.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   18.0255   -5.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   18.0716   -5.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   17.6935   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   16.2554   -4.6786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   15.6312   -4.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   16.3766   -3.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   15.7179   -2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   14.3884   -2.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   13.7040   -3.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   12.3394   -3.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   11.9907   -4.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   13.1491   -4.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   14.2406   -3.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   13.1945   -4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   10.9509   -4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   11.6902   -3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   16.3438   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   15.6804   -5.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   18.2822   -3.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   17.9083   -3.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   17.3873   -4.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   17.4684   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   16.3019   -4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   18.7910   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   17.1476   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   17.9427   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   19.3866   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   18.1123   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   17.3884   -6.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   19.0839   -6.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   19.0962   -7.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   20.0227   -8.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   20.2967   -7.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   20.5261   -9.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   18.7960   -8.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (81) 
31

>  <CG3:LigDesolv>  (81) 
3.380213

>  <CG3:Clash>  (81) 
0.322592

>  <Binding Affinity Score>  (81) 
-25.33

>  <CG4:HB>  (81) 
-2.412267

>  <FredScore>  (81) 
-9.267673

>  <CG3:Steric>  (81) 
-9.507409

>  <CG3:LigDesolvHB>  (81) 
-2.759081

>  <ID>  (81) 
4

>  <Unaligned Pharm. Score>  (81) 
37.85

>  <CG3:ProDesolv>  (81) 
1.70828

>  <IC50>  (81) 
56

>  <COVALENT_DIST>  (81) 
4.51

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.0576   18.0665   -6.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   18.1707   -7.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   18.2172   -5.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   18.1889   -4.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   17.0528   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   15.7759   -4.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   15.2503   -3.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   16.0821   -3.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   15.5178   -3.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   14.2096   -3.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   13.4365   -3.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   12.0669   -3.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   11.6154   -3.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   12.7119   -4.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   13.8712   -3.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   12.6724   -4.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   10.5555   -3.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   11.4803   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   16.2112   -3.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   15.2435   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   17.0952   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   17.2010   -5.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   18.3406   -5.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   19.3012   -5.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   18.2971   -6.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   17.3640   -4.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   16.2538   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   16.1851   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   17.9460   -3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   17.1511   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   18.0647   -4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   19.1516   -4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   18.2448   -8.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   17.6298   -9.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   17.0869   -9.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   17.6485  -10.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   18.7962   -8.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (82) 
32

>  <CG3:LigDesolv>  (82) 
3.630906

>  <CG3:Clash>  (82) 
0.431763

>  <Binding Affinity Score>  (82) 
-22.78

>  <CG4:HB>  (82) 
-2.375008

>  <FredScore>  (82) 
-9.219787

>  <CG3:Steric>  (82) 
-9.551237

>  <CG3:LigDesolvHB>  (82) 
-3.057931

>  <ID>  (82) 
4

>  <Unaligned Pharm. Score>  (82) 
37.87

>  <CG3:ProDesolv>  (82) 
1.70172

>  <IC50>  (82) 
56

>  <COVALENT_DIST>  (82) 
4.25

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.8066   20.4729   -6.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   19.3044   -6.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   18.9049   -5.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   17.5065   -5.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   17.3555   -4.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   15.9541   -4.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   15.4388   -4.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   16.2642   -4.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   15.7106   -3.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   14.4191   -3.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   13.6517   -3.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   12.2984   -3.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   11.8481   -3.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   12.9287   -3.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   14.0768   -3.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   12.8862   -4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   10.8002   -3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   11.7215   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   16.3986   -3.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   15.3208   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   18.1300   -3.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   19.5916   -3.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   19.9228   -5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   20.0923   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   20.8758   -5.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   20.2537   -3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   19.8295   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   17.6544   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   18.0986   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   17.7422   -5.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   16.9577   -5.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   17.0513   -6.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826   18.2406   -7.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906   18.4522   -7.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0325   19.3919   -6.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2477   17.7101   -7.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   17.3168   -7.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (83) 
33

>  <CG3:LigDesolv>  (83) 
2.874907

>  <CG3:Clash>  (83) 
0.348372

>  <Binding Affinity Score>  (83) 
-20.96

>  <CG4:HB>  (83) 
-2.424639

>  <FredScore>  (83) 
-9.091086

>  <CG3:Steric>  (83) 
-8.087485

>  <CG3:LigDesolvHB>  (83) 
-3.500026

>  <ID>  (83) 
4

>  <Unaligned Pharm. Score>  (83) 
37.71

>  <CG3:ProDesolv>  (83) 
1.697786

>  <IC50>  (83) 
56

>  <COVALENT_DIST>  (83) 
6.57

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
    0.2823   20.5590   -4.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   20.5979   -4.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   19.5044   -5.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   18.2086   -5.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   17.1263   -4.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   15.8369   -4.8981 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   15.4083   -4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   16.3127   -4.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   15.8421   -3.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   14.5664   -3.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   13.7179   -3.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   12.3569   -3.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   11.8136   -3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   12.8417   -4.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   14.0532   -4.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   12.7234   -4.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   10.7452   -3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   11.8343   -3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   16.5920   -3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   15.2180   -5.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   17.0767   -4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   18.4582   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   19.5080   -5.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   20.4862   -5.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   19.2742   -6.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   18.7491   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   18.4152   -5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   16.7248   -5.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   16.3672   -4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   17.3402   -3.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   17.9794   -6.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   18.2705   -5.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   21.8978   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   22.2154   -3.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   21.5244   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   23.1550   -3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   22.5601   -5.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (84) 
34

>  <CG3:LigDesolv>  (84) 
3.191199

>  <CG3:Clash>  (84) 
0.355792

>  <Binding Affinity Score>  (84) 
-23.74

>  <CG4:HB>  (84) 
-2.549994

>  <FredScore>  (84) 
-9.089285

>  <CG3:Steric>  (84) 
-8.728628

>  <CG3:LigDesolvHB>  (84) 
-3.255053

>  <ID>  (84) 
4

>  <Unaligned Pharm. Score>  (84) 
37.49

>  <CG3:ProDesolv>  (84) 
1.897399

>  <IC50>  (84) 
56

>  <COVALENT_DIST>  (84) 
4.13

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.4198   15.9047   -7.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   16.5000   -6.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   17.2856   -5.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   17.5063   -6.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   17.2253   -4.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   15.8082   -4.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   15.2861   -4.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   16.1175   -3.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   15.5567   -3.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   14.2525   -3.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   13.4797   -3.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   12.1137   -3.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   11.6611   -4.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   12.7534   -4.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   13.9110   -4.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   12.7122   -5.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   10.6036   -4.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   11.5299   -3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   16.2497   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   15.1698   -5.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   17.6849   -3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   18.6441   -3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   17.9907   -4.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   18.7406   -4.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   17.2365   -3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   19.5579   -4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   18.9275   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   16.8107   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   18.1721   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   17.7528   -5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   16.8439   -6.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   18.5397   -6.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031   16.3789   -6.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   16.1963   -6.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8316   16.1391   -8.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1815   16.1004   -6.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   16.4415   -4.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (85) 
35

>  <CG3:LigDesolv>  (85) 
3.609981

>  <CG3:Clash>  (85) 
0.394421

>  <Binding Affinity Score>  (85) 
-24.31

>  <CG4:HB>  (85) 
-2.339555

>  <FredScore>  (85) 
-9.06646

>  <CG3:Steric>  (85) 
-9.509615

>  <CG3:LigDesolvHB>  (85) 
-2.934982

>  <ID>  (85) 
4

>  <Unaligned Pharm. Score>  (85) 
37.9

>  <CG3:ProDesolv>  (85) 
1.713291

>  <IC50>  (85) 
56

>  <COVALENT_DIST>  (85) 
8.51

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.3648   18.8143   -7.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   19.6768   -7.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   19.4198   -5.7733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   18.0404   -5.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   17.6481   -4.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   16.3284   -4.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   15.5199   -3.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   16.0810   -3.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   15.2468   -3.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   13.8983   -3.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   13.4019   -3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   12.0713   -3.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   11.9328   -3.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   13.1935   -4.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   14.1312   -3.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   13.4061   -4.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   10.9511   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   11.3095   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   15.7275   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   15.9830   -3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   18.6497   -3.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   20.0791   -4.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   20.4170   -4.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   21.4334   -5.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   20.3912   -4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   20.1988   -4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   20.7818   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   18.5915   -2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   18.4095   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   17.6160   -5.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   17.9946   -4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   17.3486   -6.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   21.0817   -7.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   21.6170   -8.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   21.0231   -8.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   22.6432   -8.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   21.6418   -7.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (86) 
36

>  <CG3:LigDesolv>  (86) 
3.599419

>  <CG3:Clash>  (86) 
0.325629

>  <Binding Affinity Score>  (86) 
-21.92

>  <CG4:HB>  (86) 
-2.385227

>  <FredScore>  (86) 
-9.056978

>  <CG3:Steric>  (86) 
-9.957508

>  <CG3:LigDesolvHB>  (86) 
-2.505933

>  <ID>  (86) 
4

>  <Unaligned Pharm. Score>  (86) 
38.27

>  <CG3:ProDesolv>  (86) 
1.86664

>  <IC50>  (86) 
56

>  <COVALENT_DIST>  (86) 
2.2

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.4588   18.2737   -8.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   18.4074   -7.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   17.8032   -5.9660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   16.4832   -5.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   16.5201   -4.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   15.1886   -4.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   14.9346   -4.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   15.9660   -3.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   15.6638   -3.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   14.4501   -3.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   13.4695   -3.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   12.1277   -3.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   11.4221   -3.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   12.3252   -4.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   13.6263   -3.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   12.0666   -4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   10.3416   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   11.7210   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   16.5124   -3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   14.4037   -4.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   17.0639   -3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   18.4135   -3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   18.3353   -4.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   19.3093   -4.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   17.6456   -4.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   19.1739   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   18.7312   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   16.3574   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   17.1766   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   17.1626   -5.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   15.7777   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   16.1541   -6.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   19.2753   -7.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   18.7506   -7.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998   17.7030   -7.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667   19.3373   -7.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   20.3151   -7.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (87) 
37

>  <CG3:LigDesolv>  (87) 
3.661472

>  <CG3:Clash>  (87) 
0.302686

>  <Binding Affinity Score>  (87) 
-17.01

>  <CG4:HB>  (87) 
-2.059995

>  <FredScore>  (87) 
-9.000665

>  <CG3:Steric>  (87) 
-9.965456

>  <CG3:LigDesolvHB>  (87) 
-2.532521

>  <ID>  (87) 
4

>  <Unaligned Pharm. Score>  (87) 
37.33

>  <CG3:ProDesolv>  (87) 
1.593151

>  <IC50>  (87) 
56

>  <COVALENT_DIST>  (87) 
6.31

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.9400   16.0088   -7.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   16.4449   -7.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   17.0644   -6.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   17.3021   -5.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   16.8109   -4.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   15.3962   -3.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   14.8913   -3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   15.7385   -3.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   15.1943   -3.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   13.8932   -3.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   13.1041   -3.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   11.7365   -3.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   11.2654   -3.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   12.3472   -3.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   13.5175   -3.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   12.2909   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   10.2039   -3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   11.1636   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   15.8997   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   14.7463   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   17.0598   -3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   18.0635   -4.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   17.5804   -5.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   18.3801   -6.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   16.7504   -6.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   19.0370   -4.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   18.1945   -4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   16.1122   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   17.4249   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   17.3360   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   16.7811   -5.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   18.3759   -5.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   16.3065   -8.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   16.3077   -9.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   16.4092  -10.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   16.2097  -10.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   16.2078   -8.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (88) 
38

>  <CG3:LigDesolv>  (88) 
3.761889

>  <CG3:Clash>  (88) 
0.515465

>  <Binding Affinity Score>  (88) 
-21.56

>  <CG4:HB>  (88) 
-2.316124

>  <FredScore>  (88) 
-8.828028

>  <CG3:Steric>  (88) 
-10.260425

>  <CG3:LigDesolvHB>  (88) 
-2.620866

>  <ID>  (88) 
4

>  <Unaligned Pharm. Score>  (88) 
-1.0

>  <CG3:ProDesolv>  (88) 
2.092033

>  <IC50>  (88) 
56

>  <COVALENT_DIST>  (88) 
6.32

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.8547   18.5537   -8.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   19.5350   -7.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   19.4858   -6.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   18.1967   -5.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   17.9200   -5.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821   16.7024   -4.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   15.9559   -4.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   16.5701   -3.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   15.7954   -3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   14.4615   -3.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   13.9105   -3.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   12.5781   -3.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   12.3759   -3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   13.5967   -3.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   14.5757   -3.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   13.7565   -4.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   11.3828   -3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   11.8560   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   16.3177   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   16.3844   -3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   19.0779   -4.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   20.4084   -4.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   20.6297   -5.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   21.5753   -6.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   20.7093   -4.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   20.4243   -5.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   21.2285   -4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   19.1417   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   18.9081   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   17.7793   -5.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   18.2528   -4.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   17.3873   -6.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   20.8554   -8.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   21.2983   -8.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   20.6921   -8.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   22.2593   -9.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   21.4306   -8.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (89) 
39

>  <CG3:LigDesolv>  (89) 
4.117786

>  <CG3:Clash>  (89) 
0.326764

>  <Binding Affinity Score>  (89) 
-20.98

>  <CG4:HB>  (89) 
-2.494489

>  <FredScore>  (89) 
-8.763639

>  <CG3:Steric>  (89) 
-9.288721

>  <CG3:LigDesolvHB>  (89) 
-3.439568

>  <ID>  (89) 
4

>  <Unaligned Pharm. Score>  (89) 
37.19

>  <CG3:ProDesolv>  (89) 
2.014587

>  <IC50>  (89) 
56

>  <COVALENT_DIST>  (89) 
2.86

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.9614   19.8864   -6.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   18.7359   -6.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   18.1499   -5.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   16.7512   -5.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   16.6332   -4.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   15.2391   -4.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   14.8038   -4.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   15.7063   -3.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   15.2290   -3.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   13.9484   -3.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   13.1021   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   11.7372   -3.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   11.1979   -3.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   12.2325   -4.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   13.4439   -4.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   12.1185   -4.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   10.1273   -3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   11.2097   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   15.9776   -3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   14.5486   -4.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   17.2722   -3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   18.7097   -3.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   18.7818   -4.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   19.8149   -4.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   18.2283   -3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   19.3418   -3.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   19.1080   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   16.6920   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   17.2673   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   17.1363   -5.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   16.1813   -5.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   16.3474   -6.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   17.9216   -8.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   17.6818   -8.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   18.0819   -8.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   17.0910   -9.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   17.5397   -8.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (90) 
40

>  <CG3:LigDesolv>  (90) 
3.0214

>  <CG3:Clash>  (90) 
0.560664

>  <Binding Affinity Score>  (90) 
-26.21

>  <CG4:HB>  (90) 
-2.457214

>  <FredScore>  (90) 
-8.577414

>  <CG3:Steric>  (90) 
-8.315249

>  <CG3:LigDesolvHB>  (90) 
-3.280931

>  <ID>  (90) 
4

>  <Unaligned Pharm. Score>  (90) 
-1.0

>  <CG3:ProDesolv>  (90) 
1.893917

>  <IC50>  (90) 
56

>  <COVALENT_DIST>  (90) 
5.3

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.0449   20.9496   -4.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   19.9246   -5.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   18.6620   -4.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   17.4583   -4.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   16.2100   -4.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   15.0429   -4.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   14.6844   -4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   15.6417   -3.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   15.2384   -3.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   13.9857   -3.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   13.0824   -3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   11.7269   -3.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   11.1169   -4.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   12.0962   -4.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   13.3459   -4.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   11.9209   -4.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   10.0418   -4.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   11.2503   -3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   16.0295   -3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   14.4599   -5.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   16.0533   -4.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   17.3227   -3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   18.5054   -3.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   18.4116   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   19.4401   -3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   17.1050   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   17.6021   -4.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   15.8088   -5.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   15.2098   -3.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   16.3011   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   17.3225   -5.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   17.6316   -4.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   20.0331   -5.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   21.1800   -6.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   22.0139   -5.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   21.3201   -6.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   19.1797   -6.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (91) 
41

>  <CG3:LigDesolv>  (91) 
3.039527

>  <CG3:Clash>  (91) 
0.501244

>  <Binding Affinity Score>  (91) 
-22.67

>  <CG4:HB>  (91) 
-2.277463

>  <FredScore>  (91) 
-8.525852

>  <CG3:Steric>  (91) 
-8.521426

>  <CG3:LigDesolvHB>  (91) 
-3.102932

>  <ID>  (91) 
4

>  <Unaligned Pharm. Score>  (91) 
-1.0

>  <CG3:ProDesolv>  (91) 
1.835198

>  <IC50>  (91) 
56

>  <COVALENT_DIST>  (91) 
2.45

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.8772   19.3722   -6.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   19.3113   -5.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   18.1886   -4.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   16.9569   -5.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   16.4836   -4.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   15.2113   -4.7406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   14.7221   -4.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   15.5836   -3.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   15.0544   -3.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   13.7562   -3.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   12.9525   -3.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   11.5836   -3.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   11.0957   -4.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   12.1679   -4.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   13.3496   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   12.0979   -4.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   10.0305   -4.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   11.0206   -3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   15.7710   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   14.6520   -5.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   16.3412   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   17.6278   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   18.0746   -3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   18.9993   -3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   17.3256   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   18.4226   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   17.4663   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   15.5162   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   16.0987   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   17.2115   -4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   16.2088   -5.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   17.1149   -6.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   20.5191   -5.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   21.0061   -6.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   20.5169   -6.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   21.8896   -5.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   20.9790   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (92) 
42

>  <CG3:LigDesolv>  (92) 
3.050513

>  <CG3:Clash>  (92) 
0.531203

>  <Binding Affinity Score>  (92) 
-27.28

>  <CG4:HB>  (92) 
-2.491512

>  <FredScore>  (92) 
-8.425482

>  <CG3:Steric>  (92) 
-8.093321

>  <CG3:LigDesolvHB>  (92) 
-3.26247

>  <ID>  (92) 
4

>  <Unaligned Pharm. Score>  (92) 
-1.0

>  <CG3:ProDesolv>  (92) 
1.840106

>  <IC50>  (92) 
56

>  <COVALENT_DIST>  (92) 
4.92

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.4696   19.1101   -6.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   18.1037   -6.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   17.3170   -5.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   16.0632   -5.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   16.1647   -4.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   14.8310   -4.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   14.5599   -4.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   15.5738   -3.9726 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   15.2554   -3.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   14.0402   -3.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   13.0774   -3.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   11.7391   -3.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   11.0534   -3.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   11.9657   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   13.2520   -3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   11.7227   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    9.9786   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   11.3221   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   16.0902   -3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   14.0592   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   16.9048   -3.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   17.0247   -2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8258   17.7063   -4.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   18.7987   -3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961   17.4275   -4.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   17.6008   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   16.0287   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   16.3715   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   17.9103   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   16.7008   -5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   15.2679   -5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   15.8230   -6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   17.7117   -7.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   18.5706   -8.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   19.5387   -8.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   18.3397   -9.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   16.7377   -8.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (93) 
43

>  <CG3:LigDesolv>  (93) 
3.191068

>  <CG3:Clash>  (93) 
0.550546

>  <Binding Affinity Score>  (93) 
-22.04

>  <CG4:HB>  (93) 
-2.207679

>  <FredScore>  (93) 
-8.381748

>  <CG3:Steric>  (93) 
-8.276575

>  <CG3:LigDesolvHB>  (93) 
-3.318001

>  <ID>  (93) 
4

>  <Unaligned Pharm. Score>  (93) 
-1.0

>  <CG3:ProDesolv>  (93) 
1.678893

>  <IC50>  (93) 
56

>  <COVALENT_DIST>  (93) 
5.13

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.0731   18.7320   -8.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   19.5910   -7.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   19.3235   -6.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   17.9299   -5.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   17.6769   -4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   16.3330   -4.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   15.6515   -3.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   16.3397   -3.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   15.6264   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   14.2910   -2.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   13.6650   -3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   12.3109   -3.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   12.0275   -4.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   13.2178   -4.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   14.2615   -3.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   13.3151   -4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   11.0057   -4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   11.6267   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   16.2072   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   15.8711   -4.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   18.6803   -3.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   20.1176   -4.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   20.3164   -4.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   21.3418   -5.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   20.1670   -4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   20.3603   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   20.8088   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   18.5081   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   18.5480   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   17.7668   -5.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   17.7591   -5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   17.2444   -6.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   21.0041   -7.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   21.4192   -8.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   20.7235   -8.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   22.4445   -8.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   21.6676   -7.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (94) 
44

>  <CG3:LigDesolv>  (94) 
3.628113

>  <CG3:Clash>  (94) 
0.443422

>  <Binding Affinity Score>  (94) 
-20.69

>  <CG4:HB>  (94) 
-2.474625

>  <FredScore>  (94) 
-8.342937

>  <CG3:Steric>  (94) 
-8.863416

>  <CG3:LigDesolvHB>  (94) 
-2.909687

>  <ID>  (94) 
4

>  <Unaligned Pharm. Score>  (94) 
37.9

>  <CG3:ProDesolv>  (94) 
1.833257

>  <IC50>  (94) 
56

>  <COVALENT_DIST>  (94) 
2.29

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -3.1841   21.5380   -6.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   20.3951   -6.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   19.4711   -5.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   18.0737   -5.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   17.8025   -4.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   16.3723   -4.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   15.7615   -4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   16.5132   -3.7852 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   15.8677   -3.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   14.5463   -3.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   13.8552   -3.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   12.4960   -3.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   12.1377   -3.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   13.2842   -4.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   14.3783   -3.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   13.3201   -4.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   11.1003   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   11.8565   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   16.4982   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   15.7930   -4.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   18.4928   -3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   18.9570   -3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   19.8789   -4.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   20.9215   -4.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   19.8727   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   19.4865   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   18.0870   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   17.7985   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   19.3558   -3.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   18.1635   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   17.4472   -5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   17.8404   -6.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   19.9810   -8.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   20.6675   -8.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   21.5145   -8.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   20.4115   -9.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   19.1312   -8.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (95) 
45

>  <CG3:LigDesolv>  (95) 
3.198757

>  <CG3:Clash>  (95) 
0.426254

>  <Binding Affinity Score>  (95) 
-19.76

>  <CG4:HB>  (95) 
-2.241138

>  <FredScore>  (95) 
-8.084185

>  <CG3:Steric>  (95) 
-8.009483

>  <CG3:LigDesolvHB>  (95) 
-3.222441

>  <ID>  (95) 
4

>  <Unaligned Pharm. Score>  (95) 
37.72

>  <CG3:ProDesolv>  (95) 
1.763867

>  <IC50>  (95) 
56

>  <COVALENT_DIST>  (95) 
2.01

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.9622   19.6544   -8.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   20.0875   -7.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   19.4852   -5.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   18.0239   -5.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   17.6156   -4.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   16.1793   -4.5654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   15.4575   -4.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   16.1006   -3.6889 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   15.3493   -3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   14.0142   -3.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   13.4339   -3.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   12.0925   -3.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   11.8589   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   13.0684   -4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   14.0729   -3.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   13.2041   -4.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   10.8542   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   11.3848   -2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   15.8944   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   15.6801   -4.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   18.2938   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   19.8093   -3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   20.1683   -4.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   21.2508   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   19.8299   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   20.2326   -3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   20.2578   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   17.9075   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   18.0694   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   17.9035   -5.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   17.6708   -5.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   17.5800   -6.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   21.3377   -7.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   21.3220   -7.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   20.4019   -7.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   22.2080   -7.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   22.2352   -7.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (96) 
46

>  <CG3:LigDesolv>  (96) 
4.115258

>  <CG3:Clash>  (96) 
0.442511

>  <Binding Affinity Score>  (96) 
-21.49

>  <CG4:HB>  (96) 
-2.46752

>  <FredScore>  (96) 
-7.29778

>  <CG3:Steric>  (96) 
-8.383423

>  <CG3:LigDesolvHB>  (96) 
-2.796982

>  <ID>  (96) 
4

>  <Unaligned Pharm. Score>  (96) 
38.42

>  <CG3:ProDesolv>  (96) 
1.792375

>  <IC50>  (96) 
56

>  <COVALENT_DIST>  (96) 
2.73

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.3454   22.0098   -4.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   20.8449   -3.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   19.7362   -4.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   18.3410   -4.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   17.4665   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   16.0770   -4.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   15.4377   -3.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   16.1196   -3.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   15.4488   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   14.1624   -2.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   13.5401   -3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   12.2306   -4.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   11.9364   -4.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   13.0748   -4.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   14.0967   -4.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   13.1523   -5.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   10.9449   -5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   11.5814   -3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   16.0232   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   15.5493   -4.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   17.8345   -4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   18.6991   -5.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   19.9633   -5.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   20.7616   -5.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   20.3527   -6.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   18.9793   -6.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   18.1234   -6.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   16.9157   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   18.3649   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   17.5799   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   18.0155   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   18.2668   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   20.6079   -3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   21.5385   -3.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   22.4509   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   21.4215   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   19.6852   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (97) 
47

>  <CG3:LigDesolv>  (97) 
3.686192

>  <CG3:Clash>  (97) 
0.330442

>  <Binding Affinity Score>  (97) 
-24.44

>  <CG4:HB>  (97) 
-2.404635

>  <FredScore>  (97) 
-7.220186

>  <CG3:Steric>  (97) 
-8.509421

>  <CG3:LigDesolvHB>  (97) 
-2.521116

>  <ID>  (97) 
4

>  <Unaligned Pharm. Score>  (97) 
37.35

>  <CG3:ProDesolv>  (97) 
2.198353

>  <IC50>  (97) 
56

>  <COVALENT_DIST>  (97) 
5.47

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -1.7588   19.5953   -8.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   18.5254   -7.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   17.6659   -7.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   16.3944   -6.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   16.2722   -5.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   14.9686   -4.5096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   14.6360   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   15.5911   -3.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   15.2140   -3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   13.9900   -3.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   13.0873   -3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   11.7575   -3.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   11.1396   -4.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   12.0879   -4.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   13.3261   -4.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   11.8997   -5.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   10.0817   -4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   11.3023   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   16.0025   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   14.2655   -4.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   16.4738   -4.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   17.7827   -5.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   17.8715   -7.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   18.8164   -7.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   17.0784   -7.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   18.6331   -5.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472   17.8536   -5.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   15.6413   -5.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   16.4820   -3.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   17.0304   -4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   15.5931   -7.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   16.3127   -6.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   18.1272   -7.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   18.9203   -6.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   19.8405   -6.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   18.6815   -6.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   17.2021   -7.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (98) 
48

>  <CG3:LigDesolv>  (98) 
3.894862

>  <CG3:Clash>  (98) 
0.420576

>  <Binding Affinity Score>  (98) 
-16.42

>  <CG4:HB>  (98) 
-1.924579

>  <FredScore>  (98) 
-7.211486

>  <CG3:Steric>  (98) 
-9.028652

>  <CG3:LigDesolvHB>  (98) 
-2.477455

>  <ID>  (98) 
4

>  <Unaligned Pharm. Score>  (98) 
36.7

>  <CG3:ProDesolv>  (98) 
1.903763

>  <IC50>  (98) 
56

>  <COVALENT_DIST>  (98) 
3.65

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.3792   22.1318   -6.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   20.9167   -6.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   20.1914   -5.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   18.7372   -5.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   18.3197   -4.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   16.8767   -4.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   16.1968   -3.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   16.8903   -3.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   16.1785   -2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   14.8398   -2.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   14.2086   -3.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   12.8503   -3.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   12.5622   -3.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   13.7537   -4.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   14.8031   -3.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   13.8481   -4.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   11.5366   -4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   12.1664   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   16.7635   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   16.3400   -4.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   18.8484   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   20.3577   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   20.7294   -4.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   21.8089   -4.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   20.2854   -3.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   20.8808   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   20.6924   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   18.3505   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   18.6258   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   18.7176   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   18.2812   -5.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   18.4052   -6.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   20.1797   -7.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   20.1984   -8.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   20.7481   -8.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   19.6766   -9.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   19.6429   -7.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (99) 
49

>  <CG3:LigDesolv>  (99) 
3.190182

>  <CG3:Clash>  (99) 
0.498149

>  <Binding Affinity Score>  (99) 
-17.98

>  <CG4:HB>  (99) 
-2.118369

>  <FredScore>  (99) 
-7.107964

>  <CG3:Steric>  (99) 
-7.106004

>  <CG3:LigDesolvHB>  (99) 
-3.27244

>  <ID>  (99) 
4

>  <Unaligned Pharm. Score>  (99) 
36.68

>  <CG3:ProDesolv>  (99) 
1.700518

>  <IC50>  (99) 
56

>  <COVALENT_DIST>  (99) 
2.5

$$$$
4
     RDKit          3D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -2.6188   18.7210   -8.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   19.5117   -7.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   19.1551   -6.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   17.7399   -5.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   17.5367   -5.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   16.1587   -4.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   15.5493   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   16.2533   -4.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   15.6114   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   14.3353   -3.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   13.6901   -3.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   12.3835   -3.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   12.0617   -3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   13.1783   -3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   14.2160   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   13.2316   -3.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   11.0682   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   11.7546   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   16.2031   -3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   15.6158   -4.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   18.4570   -3.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   19.9142   -4.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   20.0648   -5.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   21.1069   -5.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   19.7911   -4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   20.2785   -4.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   20.5355   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   18.1603   -3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   18.3701   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   17.7523   -5.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   17.4457   -5.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   17.1208   -6.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   20.9395   -7.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   21.4140   -9.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   20.7551   -9.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   22.4529   -9.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   21.5652   -7.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
M  END
>  <Pose Index>  (100) 
50

>  <CG3:LigDesolv>  (100) 
3.990503

>  <CG3:Clash>  (100) 
0.557607

>  <Binding Affinity Score>  (100) 
-19.14

>  <CG4:HB>  (100) 
-2.528418

>  <FredScore>  (100) 
-6.801132

>  <CG3:Steric>  (100) 
-7.011407

>  <CG3:LigDesolvHB>  (100) 
-3.547067

>  <ID>  (100) 
4

>  <Unaligned Pharm. Score>  (100) 
37.34

>  <CG3:ProDesolv>  (100) 
1.737651

>  <IC50>  (100) 
56

>  <COVALENT_DIST>  (100) 
2.34

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3974   14.3737   -6.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   15.5416   -6.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   16.6015   -5.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   16.3630   -6.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   16.9136   -5.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   15.9442   -3.9892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   15.3662   -3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   16.1537   -3.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   15.5458   -2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   14.2316   -2.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   13.5037   -3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   12.1410   -3.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   11.7404   -3.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   12.8632   -4.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   13.9860   -3.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   12.8647   -4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   10.6935   -4.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   11.5261   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   16.2045   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   15.5669   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   14.4951   -3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   15.7982   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   16.1156   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   18.2575   -4.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   18.9193   -5.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   17.9913   -5.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504   18.4102   -6.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   17.9651   -4.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   19.1599   -6.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   19.8568   -4.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   18.1029   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   18.9356   -4.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   17.0503   -5.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   15.2698   -6.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   16.8041   -7.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   15.8505   -5.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426   14.9099   -5.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409   13.9375   -5.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023   15.0769   -5.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   16.8317   -6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (101) 
1

>  <CG3:LigDesolv>  (101) 
3.183037

>  <CG3:Clash>  (101) 
0.295045

>  <Binding Affinity Score>  (101) 
-28.37

>  <CG4:HB>  (101) 
-2.515349

>  <FredScore>  (101) 
-12.449633

>  <CG3:Steric>  (101) 
-11.582868

>  <CG3:LigDesolvHB>  (101) 
-3.297753

>  <ID>  (101) 
5

>  <Unaligned Pharm. Score>  (101) 
38.3

>  <CG3:ProDesolv>  (101) 
1.468256

>  <IC50>  (101) 
3840

>  <COVALENT_DIST>  (101) 
9.26

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2570   14.7812   -6.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   15.9492   -6.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   17.0091   -6.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   16.7706   -6.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   17.3211   -5.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   16.3517   -4.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   15.7737   -3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   16.5612   -3.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   15.9534   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   14.6392   -3.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   13.9113   -3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   12.5486   -3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   12.1479   -4.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   13.2707   -4.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   14.3936   -3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   13.2722   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   11.1011   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   11.9337   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   16.6120   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   15.9745   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   14.9027   -3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   16.2058   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   16.5231   -3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   18.6651   -4.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   19.3269   -5.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   18.3989   -5.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   18.8178   -6.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   18.3726   -4.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   19.5675   -6.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   20.2643   -5.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   18.5105   -3.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   19.3432   -4.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   17.4578   -5.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   15.6773   -6.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   17.2117   -7.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   16.2580   -6.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022   15.3174   -5.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006   14.3450   -5.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8620   15.4844   -5.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   17.2392   -6.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (102) 
2

>  <CG3:LigDesolv>  (102) 
3.06988

>  <CG3:Clash>  (102) 
0.213882

>  <Binding Affinity Score>  (102) 
-25.9

>  <CG4:HB>  (102) 
-2.378581

>  <FredScore>  (102) 
-12.408119

>  <CG3:Steric>  (102) 
-11.682448

>  <CG3:LigDesolvHB>  (102) 
-3.233867

>  <ID>  (102) 
5

>  <Unaligned Pharm. Score>  (102) 
37.57

>  <CG3:ProDesolv>  (102) 
1.603015

>  <IC50>  (102) 
3840

>  <COVALENT_DIST>  (102) 
8.83

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7603   15.2091   -6.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   16.4000   -6.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   17.3645   -6.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   16.9887   -6.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   17.4379   -5.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   16.4547   -4.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   15.7551   -3.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   16.4341   -3.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   15.7112   -2.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   14.3738   -2.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   13.7573   -3.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   12.4041   -3.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   12.1314   -4.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   13.3278   -4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   14.3642   -3.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   13.4340   -4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   11.1120   -4.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   11.7135   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   16.2847   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   16.1945   -3.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   15.1473   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   16.4064   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   16.8285   -3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   18.8183   -4.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   19.5865   -5.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   18.7832   -5.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   19.2718   -6.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   18.8114   -5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   19.7887   -6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   20.5491   -5.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   18.7008   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   19.4072   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   17.4760   -5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   15.8890   -6.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   17.4068   -7.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743   16.8479   -6.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954   15.9871   -5.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   14.9775   -5.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   16.2570   -5.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6206   17.8625   -6.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (103) 
3

>  <CG3:LigDesolv>  (103) 
3.173007

>  <CG3:Clash>  (103) 
0.232531

>  <Binding Affinity Score>  (103) 
-28.8

>  <CG4:HB>  (103) 
-2.639626

>  <FredScore>  (103) 
-12.156397

>  <CG3:Steric>  (103) 
-11.503369

>  <CG3:LigDesolvHB>  (103) 
-3.296492

>  <ID>  (103) 
5

>  <Unaligned Pharm. Score>  (103) 
37.64

>  <CG3:ProDesolv>  (103) 
1.877551

>  <IC50>  (103) 
3840

>  <COVALENT_DIST>  (103) 
7.94

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0026   19.7193   -7.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   18.8568   -7.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   17.9812   -6.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   16.6307   -6.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   16.3595   -4.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   14.9885   -4.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   14.6818   -4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   15.6811   -3.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   15.3312   -3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   14.0966   -3.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   13.1497   -3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   11.7985   -3.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   11.1358   -3.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   12.0763   -4.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   13.3565   -3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   11.8559   -4.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   10.0553   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   11.3584   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   16.1550   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   13.9185   -4.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   13.3049   -5.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   13.2798   -3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   14.3428   -5.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   16.6165   -3.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   18.0135   -3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   18.2477   -5.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   19.2524   -5.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   17.5542   -5.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   18.7706   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   18.1339   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   15.8727   -3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   16.5141   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   17.0159   -4.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   15.9290   -6.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   16.5046   -6.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   18.7434   -7.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   18.9178   -6.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   19.1391   -5.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   18.8469   -6.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   18.5219   -8.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (104) 
4

>  <CG3:LigDesolv>  (104) 
2.733016

>  <CG3:Clash>  (104) 
0.438375

>  <Binding Affinity Score>  (104) 
-27.34

>  <CG4:HB>  (104) 
-2.296024

>  <FredScore>  (104) 
-11.788631

>  <CG3:Steric>  (104) 
-11.35204

>  <CG3:LigDesolvHB>  (104) 
-3.085911

>  <ID>  (104) 
5

>  <Unaligned Pharm. Score>  (104) 
-1.0

>  <CG3:ProDesolv>  (104) 
1.773953

>  <IC50>  (104) 
3840

>  <COVALENT_DIST>  (104) 
3.33

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5829   19.2554   -7.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   19.5453   -6.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   18.6553   -6.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   17.2526   -6.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   16.8332   -4.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   15.4206   -4.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   14.9629   -4.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   15.8522   -3.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   15.3583   -3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   14.0721   -3.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   13.2395   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   11.8733   -3.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   11.3504   -4.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   12.3970   -4.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   13.5990   -3.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   12.2971   -4.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   10.2815   -4.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   11.3344   -3.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   16.0966   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   14.4711   -5.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   13.8896   -5.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   13.7838   -4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   15.0052   -5.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   17.1223   -3.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   18.5799   -3.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   18.9598   -5.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   20.0046   -5.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   18.3691   -5.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   19.2387   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467   18.7338   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   16.4703   -4.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   16.9089   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   17.3859   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   16.6542   -6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   17.0980   -6.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   20.9384   -6.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   21.9164   -7.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   21.6833   -7.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   22.9585   -7.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   21.1311   -6.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (105) 
5

>  <CG3:LigDesolv>  (105) 
3.348778

>  <CG3:Clash>  (105) 
0.303641

>  <Binding Affinity Score>  (105) 
-24.34

>  <CG4:HB>  (105) 
-2.499058

>  <FredScore>  (105) 
-11.727734

>  <CG3:Steric>  (105) 
-11.545564

>  <CG3:LigDesolvHB>  (105) 
-3.252794

>  <ID>  (105) 
5

>  <Unaligned Pharm. Score>  (105) 
-1.0

>  <CG3:ProDesolv>  (105) 
1.917264

>  <IC50>  (105) 
3840

>  <COVALENT_DIST>  (105) 
1.54

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7003   19.0799   -7.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   19.3698   -7.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   18.4798   -6.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   17.0771   -6.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   16.6577   -4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   15.2451   -4.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   14.7874   -4.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   15.6767   -3.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   15.1828   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   13.8966   -3.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   13.0640   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   11.6979   -3.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   11.1749   -4.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   12.2216   -4.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   13.4235   -4.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   12.1217   -4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   10.1060   -4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   11.1589   -3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   15.9211   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   14.2957   -5.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   13.7141   -5.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   13.6083   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   14.8298   -5.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   16.9468   -3.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   18.4044   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   18.7843   -5.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   19.8292   -5.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   18.1936   -5.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   19.0633   -3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   18.5583   -3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   16.2948   -4.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   16.7335   -2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   17.2105   -4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   16.4787   -6.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   16.9226   -6.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   20.7629   -7.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   21.7409   -7.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   21.5078   -7.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   22.7830   -7.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   20.9556   -6.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (106) 
6

>  <CG3:LigDesolv>  (106) 
3.342685

>  <CG3:Clash>  (106) 
0.300275

>  <Binding Affinity Score>  (106) 
-23.11

>  <CG4:HB>  (106) 
-2.425904

>  <FredScore>  (106) 
-11.623333

>  <CG3:Steric>  (106) 
-11.496413

>  <CG3:LigDesolvHB>  (106) 
-3.158038

>  <ID>  (106) 
5

>  <Unaligned Pharm. Score>  (106) 
-1.0

>  <CG3:ProDesolv>  (106) 
1.814061

>  <IC50>  (106) 
3840

>  <COVALENT_DIST>  (106) 
1.64

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2507   20.4780   -5.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   19.7172   -6.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   18.3833   -6.6201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   17.6342   -5.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   16.3593   -5.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   15.5771   -4.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   15.0798   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   15.9376   -3.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   15.4062   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   14.1091   -3.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   13.3090   -3.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   11.9419   -3.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   11.4578   -3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   12.5304   -3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   13.7086   -3.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   12.4631   -4.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   10.3945   -3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   11.3778   -3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   16.1199   -3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   15.3011   -3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   14.2230   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   15.7013   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   15.7657   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   15.5147   -6.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   16.3481   -7.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   17.6194   -7.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   18.2049   -8.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   17.3613   -7.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   16.6141   -8.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   15.7494   -8.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   15.1117   -6.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   14.6589   -6.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   16.6347   -5.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   17.3985   -5.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   18.2533   -4.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   20.2613   -7.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   19.7035   -7.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   18.8647   -7.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   20.0587   -8.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   21.0986   -8.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (107) 
7

>  <CG3:LigDesolv>  (107) 
2.438066

>  <CG3:Clash>  (107) 
0.376739

>  <Binding Affinity Score>  (107) 
-25.03

>  <CG4:HB>  (107) 
-2.492119

>  <FredScore>  (107) 
-11.558159

>  <CG3:Steric>  (107) 
-10.589672

>  <CG3:LigDesolvHB>  (107) 
-3.239848

>  <ID>  (107) 
5

>  <Unaligned Pharm. Score>  (107) 
-1.0

>  <CG3:ProDesolv>  (107) 
1.948675

>  <IC50>  (107) 
3840

>  <COVALENT_DIST>  (107) 
3.09

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5775   18.9571   -7.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   19.2470   -6.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   18.3570   -6.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   16.9543   -6.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   16.5349   -4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   15.1223   -4.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   14.6646   -4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   15.5539   -3.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   15.0600   -3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   13.7738   -3.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   12.9412   -3.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   11.5751   -3.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   11.0521   -4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   12.0988   -4.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   13.3007   -4.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   11.9989   -4.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    9.9832   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   11.0361   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   15.7983   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   14.1729   -5.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   13.5913   -5.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   13.4856   -4.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   14.7070   -5.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   16.8240   -3.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   18.2816   -3.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   18.6615   -5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   19.7064   -5.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   18.0708   -5.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   18.9405   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   18.4355   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   16.1720   -4.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   16.6107   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   17.0877   -4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   16.3559   -6.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   16.7998   -6.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   20.6401   -7.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   21.6181   -7.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   21.3851   -7.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   22.6603   -7.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   20.8328   -6.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (108) 
8

>  <CG3:LigDesolv>  (108) 
3.341975

>  <CG3:Clash>  (108) 
0.356292

>  <Binding Affinity Score>  (108) 
-23.85

>  <CG4:HB>  (108) 
-2.417678

>  <FredScore>  (108) 
-11.370427

>  <CG3:Steric>  (108) 
-11.362023

>  <CG3:LigDesolvHB>  (108) 
-3.128057

>  <ID>  (108) 
5

>  <Unaligned Pharm. Score>  (108) 
-1.0

>  <CG3:ProDesolv>  (108) 
1.839065

>  <IC50>  (108) 
3840

>  <COVALENT_DIST>  (108) 
1.62

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6749   21.0782   -5.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   20.4029   -6.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   19.0547   -6.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   18.2083   -5.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   16.9924   -5.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   16.1117   -4.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   15.5188   -3.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   16.2989   -3.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   15.6768   -3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   14.3545   -3.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   13.6346   -3.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   12.2669   -3.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   11.8774   -3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   13.0125   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   14.1316   -3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   13.0245   -4.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   10.8287   -3.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   11.6417   -3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   16.3298   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   15.8386   -3.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   14.7690   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   16.1518   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   16.3839   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   16.2233   -6.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   17.1534   -7.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   18.3621   -7.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   19.0182   -8.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   18.0356   -7.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   17.4937   -7.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   16.6006   -8.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   15.7561   -6.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   15.4167   -6.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   17.3312   -5.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   17.9020   -5.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   18.7792   -4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   21.0733   -7.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   20.6131   -7.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   19.7601   -7.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   21.0633   -8.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   21.9210   -7.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (109) 
9

>  <CG3:LigDesolv>  (109) 
2.432029

>  <CG3:Clash>  (109) 
0.315331

>  <Binding Affinity Score>  (109) 
-23.68

>  <CG4:HB>  (109) 
-2.506557

>  <FredScore>  (109) 
-11.366936

>  <CG3:Steric>  (109) 
-10.552111

>  <CG3:LigDesolvHB>  (109) 
-3.154745

>  <ID>  (109) 
5

>  <Unaligned Pharm. Score>  (109) 
37.91

>  <CG3:ProDesolv>  (109) 
2.099118

>  <IC50>  (109) 
3840

>  <COVALENT_DIST>  (109) 
2.14

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3428   21.1269   -6.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   19.9989   -6.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   18.8278   -5.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   17.5402   -5.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   16.7756   -4.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   15.4639   -4.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   15.0721   -4.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   16.0010   -3.9374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   15.5705   -3.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   14.3147   -2.9971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   13.4403   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   12.0899   -3.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   11.5126   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   12.5077   -4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   13.7338   -3.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   12.3583   -4.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   10.4464   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   11.5959   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   16.3393   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   14.5508   -5.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   14.2881   -6.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   13.6345   -5.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   15.0234   -6.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   16.6291   -3.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   17.9872   -3.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   18.7230   -5.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   19.6928   -5.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512   18.1609   -5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   18.5996   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   17.8432   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   15.9684   -4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   16.1686   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   17.3179   -3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   16.9815   -6.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   17.6903   -6.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   19.8841   -6.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   20.5149   -6.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   21.1001   -5.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   20.4682   -6.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   19.2915   -7.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (110) 
10

>  <CG3:LigDesolv>  (110) 
2.451291

>  <CG3:Clash>  (110) 
0.349376

>  <Binding Affinity Score>  (110) 
-24.5

>  <CG4:HB>  (110) 
-2.405087

>  <FredScore>  (110) 
-11.283401

>  <CG3:Steric>  (110) 
-10.846809

>  <CG3:LigDesolvHB>  (110) 
-2.903925

>  <ID>  (110) 
5

>  <Unaligned Pharm. Score>  (110) 
-1.0

>  <CG3:ProDesolv>  (110) 
2.071753

>  <IC50>  (110) 
3840

>  <COVALENT_DIST>  (110) 
2.46

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5174   21.2292   -6.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   20.1011   -6.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   18.9301   -5.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   17.6425   -6.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   16.8779   -4.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   15.5662   -4.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   15.1744   -4.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   16.1033   -4.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   15.6728   -3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   14.4170   -3.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   13.5426   -3.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   12.1922   -3.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   11.6148   -3.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   12.6099   -4.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   13.8360   -3.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   12.4605   -4.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   10.5487   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   11.6982   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   16.4416   -3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   14.6531   -5.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   14.3904   -6.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   13.7368   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   15.1257   -6.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   16.7314   -4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   18.0895   -3.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   18.8253   -5.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   19.7950   -5.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   18.2632   -5.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   18.7019   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   17.9455   -3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   16.0707   -4.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   16.2709   -3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   17.4202   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   17.0838   -6.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   17.7926   -6.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   19.9864   -6.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   20.6172   -6.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   21.2024   -5.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   20.5705   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   19.3938   -7.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (111) 
11

>  <CG3:LigDesolv>  (111) 
2.428373

>  <CG3:Clash>  (111) 
0.290088

>  <Binding Affinity Score>  (111) 
-26.49

>  <CG4:HB>  (111) 
-2.344225

>  <FredScore>  (111) 
-11.221455

>  <CG3:Steric>  (111) 
-10.729175

>  <CG3:LigDesolvHB>  (111) 
-2.839368

>  <ID>  (111) 
5

>  <Unaligned Pharm. Score>  (111) 
37.68

>  <CG3:ProDesolv>  (111) 
1.972853

>  <IC50>  (111) 
3840

>  <COVALENT_DIST>  (111) 
2.31

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6365   21.2303   -4.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   20.6009   -5.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   19.2499   -5.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   18.3569   -4.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   17.1761   -4.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   16.2483   -3.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   15.6077   -3.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   16.3445   -3.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   15.6773   -3.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   14.3465   -3.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   13.6710   -3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   12.3077   -3.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   11.9689   -3.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   13.1325   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   14.2169   -3.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   13.1859   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   10.9316   -3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   11.6529   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   16.2964   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   15.9788   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   14.9175   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   16.2465   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   16.5640   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   16.4477   -6.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   17.4238   -7.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   18.5956   -7.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   19.2853   -7.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   18.2344   -7.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   17.8017   -7.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   16.8959   -8.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   15.9485   -6.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   15.6697   -6.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   17.5470   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   18.0148   -4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   18.9016   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   21.3339   -6.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   20.9260   -6.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   20.0692   -6.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   21.4235   -7.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   22.1834   -7.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (112) 
12

>  <CG3:LigDesolv>  (112) 
2.536471

>  <CG3:Clash>  (112) 
0.293947

>  <Binding Affinity Score>  (112) 
-19.35

>  <CG4:HB>  (112) 
-2.518887

>  <FredScore>  (112) 
-11.20101

>  <CG3:Steric>  (112) 
-10.216011

>  <CG3:LigDesolvHB>  (112) 
-3.277503

>  <ID>  (112) 
5

>  <Unaligned Pharm. Score>  (112) 
-1.0

>  <CG3:ProDesolv>  (112) 
1.980974

>  <IC50>  (112) 
3840

>  <COVALENT_DIST>  (112) 
2.41

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4784   20.2201   -6.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   20.1891   -6.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   19.0270   -5.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   17.7260   -6.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   16.9242   -4.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   15.6031   -5.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   15.1604   -4.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   16.0534   -4.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   15.5743   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   14.3001   -3.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   13.4631   -3.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   12.1064   -3.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   11.5753   -3.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   12.6069   -4.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   13.8079   -4.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   12.4977   -4.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   10.5121   -3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   11.5789   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   16.3152   -3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   14.7353   -5.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   14.4767   -6.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   13.8135   -5.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   15.2441   -6.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   16.8008   -4.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   18.1744   -4.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   18.9464   -5.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   19.9263   -5.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   18.4217   -6.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   18.7511   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   18.0503   -3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   16.1752   -4.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   16.3115   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   17.4284   -4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   17.2046   -6.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   17.8576   -6.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   21.4787   -6.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   22.2589   -7.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   21.9435   -8.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   23.2167   -7.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   21.7589   -5.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (113) 
13

>  <CG3:LigDesolv>  (113) 
3.210723

>  <CG3:Clash>  (113) 
0.268193

>  <Binding Affinity Score>  (113) 
-25.58

>  <CG4:HB>  (113) 
-2.515079

>  <FredScore>  (113) 
-11.004701

>  <CG3:Steric>  (113) 
-10.757366

>  <CG3:LigDesolvHB>  (113) 
-3.090071

>  <ID>  (113) 
5

>  <Unaligned Pharm. Score>  (113) 
37.86

>  <CG3:ProDesolv>  (113) 
1.878899

>  <IC50>  (113) 
3840

>  <COVALENT_DIST>  (113) 
2.37

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7731   20.1425   -6.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   19.7102   -6.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   18.5345   -6.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   18.1096   -5.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   16.6831   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   16.2386   -3.7901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   15.5597   -3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   16.2588   -3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   15.5555   -3.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   14.2207   -3.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   13.5836   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   12.2271   -3.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   11.9314   -3.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   13.1161   -3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   14.1691   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   13.2038   -4.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   10.9059   -4.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   11.5492   -3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   16.1449   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   16.5020   -2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   15.5618   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   17.1101   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   17.0382   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   15.7159   -6.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   16.2247   -7.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   17.6569   -7.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   18.0046   -8.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   17.6926   -7.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   16.1811   -7.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   15.5685   -8.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   15.6011   -6.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   14.7225   -6.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   16.6773   -5.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   18.1727   -5.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   18.7943   -4.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   20.4953   -8.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   21.8199   -8.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   22.3039   -7.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   22.4498   -8.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   19.9766   -9.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (114) 
14

>  <CG3:LigDesolv>  (114) 
2.951007

>  <CG3:Clash>  (114) 
0.398781

>  <Binding Affinity Score>  (114) 
-25.38

>  <CG4:HB>  (114) 
-2.601398

>  <FredScore>  (114) 
-10.996605

>  <CG3:Steric>  (114) 
-10.737432

>  <CG3:LigDesolvHB>  (114) 
-3.061396

>  <ID>  (114) 
5

>  <Unaligned Pharm. Score>  (114) 
37.89

>  <CG3:ProDesolv>  (114) 
2.053835

>  <IC50>  (114) 
3840

>  <COVALENT_DIST>  (114) 
1.45

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4363   15.0727   -7.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   15.3016   -6.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   16.4201   -5.9349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   16.3274   -4.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   16.7479   -4.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   16.7591   -3.7091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   15.9281   -3.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   16.4741   -3.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   15.6278   -3.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   14.2801   -3.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   13.7990   -3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   12.4732   -3.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   12.3511   -3.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   13.6176   -3.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   14.5419   -3.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   13.8427   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   11.3755   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   11.7041   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   16.0965   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   17.6535   -2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   17.0768   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   18.3540   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   18.2223   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   18.1342   -5.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   18.2031   -6.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   17.7520   -6.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   17.7953   -7.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   18.4383   -5.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   17.5691   -7.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   19.2294   -7.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   18.8988   -4.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   18.3762   -5.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   16.0163   -5.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   16.9856   -3.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   15.3082   -4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   14.3198   -5.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   13.0365   -5.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   12.7282   -6.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   12.2694   -5.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   14.6658   -4.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (115) 
15

>  <CG3:LigDesolv>  (115) 
3.466476

>  <CG3:Clash>  (115) 
0.405928

>  <Binding Affinity Score>  (115) 
-27.29

>  <CG4:HB>  (115) 
-2.602991

>  <FredScore>  (115) 
-10.918061

>  <CG3:Steric>  (115) 
-10.878669

>  <CG3:LigDesolvHB>  (115) 
-3.134104

>  <ID>  (115) 
5

>  <Unaligned Pharm. Score>  (115) 
37.21

>  <CG3:ProDesolv>  (115) 
1.825298

>  <IC50>  (115) 
3840

>  <COVALENT_DIST>  (115) 
9.6

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0728   19.2653   -4.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   18.4898   -5.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   17.1373   -5.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   16.5782   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   15.2977   -4.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   15.6407   -5.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   15.2597   -4.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   16.2064   -3.9552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   15.7858   -3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   14.5245   -3.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   13.6323   -3.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   12.2721   -3.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   11.6770   -3.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   12.6705   -4.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   13.9139   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   12.5087   -4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   10.6009   -3.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   11.7832   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   16.5688   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   16.4116   -6.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   17.3621   -6.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   15.8525   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   16.6172   -6.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   14.3875   -5.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   14.7650   -5.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   16.2232   -5.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273   16.5292   -5.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   16.3212   -7.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   14.6183   -4.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181   14.1149   -6.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   14.4563   -6.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   13.3376   -5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   14.7307   -3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   17.3619   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   16.3776   -3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   19.0269   -6.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   20.3173   -7.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   20.9545   -6.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   20.7690   -7.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   18.3601   -7.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (116) 
16

>  <CG3:LigDesolv>  (116) 
2.873269

>  <CG3:Clash>  (116) 
0.335168

>  <Binding Affinity Score>  (116) 
-24.89

>  <CG4:HB>  (116) 
-2.345825

>  <FredScore>  (116) 
-10.850634

>  <CG3:Steric>  (116) 
-10.484136

>  <CG3:LigDesolvHB>  (116) 
-2.721618

>  <ID>  (116) 
5

>  <Unaligned Pharm. Score>  (116) 
37.52

>  <CG3:ProDesolv>  (116) 
1.492509

>  <IC50>  (116) 
3840

>  <COVALENT_DIST>  (116) 
4.79

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.5054   19.8430   -6.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   19.4304   -7.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   18.3261   -7.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   18.0108   -5.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   16.5686   -5.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   16.2378   -3.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   15.6642   -3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   16.4607   -3.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   15.8569   -3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   14.5389   -3.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   13.8022   -3.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   12.4337   -3.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   12.0245   -3.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   13.1475   -3.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   14.2794   -3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   13.1432   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   10.9722   -3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   11.8207   -3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   16.5228   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   16.5036   -2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   15.5734   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   17.1934   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   16.9500   -3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   15.5811   -6.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   15.9785   -7.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   17.4292   -8.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   17.6959   -9.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   17.5521   -7.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   15.8428   -7.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   15.3161   -8.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   15.5550   -6.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   14.5671   -6.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   16.4788   -5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   18.1622   -5.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   18.7034   -4.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   20.1585   -8.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   21.4671   -8.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   21.9796   -7.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   22.0557   -9.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   19.6124   -9.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (117) 
17

>  <CG3:LigDesolv>  (117) 
2.828238

>  <CG3:Clash>  (117) 
0.368968

>  <Binding Affinity Score>  (117) 
-24.39

>  <CG4:HB>  (117) 
-2.370026

>  <FredScore>  (117) 
-10.747358

>  <CG3:Steric>  (117) 
-10.54125

>  <CG3:LigDesolvHB>  (117) 
-2.99821

>  <ID>  (117) 
5

>  <Unaligned Pharm. Score>  (117) 
37.58

>  <CG3:ProDesolv>  (117) 
1.964921

>  <IC50>  (117) 
3840

>  <COVALENT_DIST>  (117) 
2.43

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9982   11.8317   -5.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817   12.8054   -6.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   14.1329   -5.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   14.5044   -4.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   15.2166   -5.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   15.6752   -4.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   15.2148   -3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   16.0949   -3.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   15.5989   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   14.3185   -3.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   13.4949   -3.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   12.1364   -3.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   11.6217   -3.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   12.6657   -3.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   13.8577   -3.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   12.5707   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   10.5597   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   11.5973   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   16.3297   -3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   16.6277   -3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   16.1998   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   17.5477   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   16.8729   -3.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   16.4084   -6.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   15.9881   -7.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   15.2611   -6.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   14.9583   -7.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797   15.9400   -6.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   15.3338   -7.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   16.8742   -7.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   17.1933   -5.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   16.8446   -6.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   14.5064   -5.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   15.1581   -4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   13.6184   -4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   12.5414   -6.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936   13.0222   -5.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9893   13.5962   -5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965   12.8614   -6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   11.9644   -7.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (118) 
18

>  <CG3:LigDesolv>  (118) 
3.143862

>  <CG3:Clash>  (118) 
0.537203

>  <Binding Affinity Score>  (118) 
-26.66

>  <CG4:HB>  (118) 
-2.491216

>  <FredScore>  (118) 
-10.706727

>  <CG3:Steric>  (118) 
-10.852292

>  <CG3:LigDesolvHB>  (118) 
-3.229426

>  <ID>  (118) 
5

>  <Unaligned Pharm. Score>  (118) 
37.21

>  <CG3:ProDesolv>  (118) 
2.185143

>  <IC50>  (118) 
3840

>  <COVALENT_DIST>  (118) 
11.13

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2693   13.6531   -4.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   14.5636   -5.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   14.9599   -6.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   14.2131   -6.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   15.1279   -6.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   15.4202   -5.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   15.0279   -4.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   15.9633   -3.9715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   15.5319   -3.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   14.2694   -3.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   13.3887   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   12.0307   -3.8383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   11.4483   -4.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   12.4482   -4.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   13.6822   -4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   12.2966   -5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   10.3757   -4.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   11.5348   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   16.3060   -2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   16.1276   -4.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   15.5123   -3.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   17.0655   -3.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   16.3525   -5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   16.4431   -7.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   16.3806   -8.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   16.0491   -7.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   15.8516   -8.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   16.9367   -7.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   15.6189   -9.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   17.3395   -8.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   17.2726   -6.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   16.6768   -7.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   14.5846   -6.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   13.4993   -5.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   13.6033   -7.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   15.2937   -5.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   14.9413   -5.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063   14.1313   -4.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6026   15.4392   -5.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317   16.0957   -6.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (119) 
19

>  <CG3:LigDesolv>  (119) 
3.298311

>  <CG3:Clash>  (119) 
0.415062

>  <Binding Affinity Score>  (119) 
-20.29

>  <CG4:HB>  (119) 
-2.1587

>  <FredScore>  (119) 
-10.662085

>  <CG3:Steric>  (119) 
-11.538576

>  <CG3:LigDesolvHB>  (119) 
-2.756309

>  <ID>  (119) 
5

>  <Unaligned Pharm. Score>  (119) 
37.27

>  <CG3:ProDesolv>  (119) 
2.078128

>  <IC50>  (119) 
3840

>  <COVALENT_DIST>  (119) 
9.86

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6978   13.9362   -5.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   15.0834   -6.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   16.2380   -5.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   16.2477   -4.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   16.6552   -4.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   16.7693   -3.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   15.9632   -3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   16.5362   -3.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   15.7132   -3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   14.3660   -2.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   13.8575   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   12.5246   -3.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   12.3727   -3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   13.6267   -3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   14.5744   -3.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   13.8286   -3.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   11.3873   -3.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   11.7701   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   16.2033   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   17.7422   -2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   17.2358   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   18.4664   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   18.2778   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   17.9866   -5.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   17.9513   -6.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   17.5166   -6.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   17.4845   -7.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   18.2546   -5.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   17.2598   -7.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   18.9440   -7.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   18.8030   -4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   18.2130   -5.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   15.8762   -5.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   16.9592   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   15.2632   -4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   15.2410   -6.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525   15.9210   -6.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1843   16.3475   -5.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3269   16.0703   -6.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   14.8008   -7.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (120) 
20

>  <CG3:LigDesolv>  (120) 
3.225401

>  <CG3:Clash>  (120) 
0.464188

>  <Binding Affinity Score>  (120) 
-25.03

>  <CG4:HB>  (120) 
-2.669244

>  <FredScore>  (120) 
-10.5845

>  <CG3:Steric>  (120) 
-10.076001

>  <CG3:LigDesolvHB>  (120) 
-3.515289

>  <ID>  (120) 
5

>  <Unaligned Pharm. Score>  (120) 
36.45

>  <CG3:ProDesolv>  (120) 
1.986445

>  <IC50>  (120) 
3840

>  <COVALENT_DIST>  (120) 
8.48

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3036   19.4468   -6.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   19.0342   -7.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   17.9300   -6.9818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   17.6146   -5.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   16.1724   -5.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   15.8416   -3.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   15.2681   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   16.0646   -3.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   15.4607   -3.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   14.1428   -3.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   13.4060   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   12.0375   -3.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   11.6284   -3.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   12.7513   -3.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   13.8833   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   12.7470   -4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   10.5761   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   11.4245   -3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   16.1266   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   16.1074   -2.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   15.1772   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   16.7972   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   16.5539   -3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   15.1849   -6.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   15.5823   -7.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   17.0330   -7.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   17.2997   -9.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   17.1559   -7.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   15.4466   -7.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   14.9199   -8.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   15.1588   -6.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   14.1709   -6.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   16.0826   -5.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   17.7660   -5.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   18.3072   -4.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   19.7623   -8.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   21.0709   -8.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   21.5834   -7.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   21.6595   -9.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   19.2162   -9.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (121) 
21

>  <CG3:LigDesolv>  (121) 
2.829885

>  <CG3:Clash>  (121) 
0.482237

>  <Binding Affinity Score>  (121) 
-26.56

>  <CG4:HB>  (121) 
-2.5389

>  <FredScore>  (121) 
-10.541718

>  <CG3:Steric>  (121) 
-10.435126

>  <CG3:LigDesolvHB>  (121) 
-2.98175

>  <ID>  (121) 
5

>  <Unaligned Pharm. Score>  (121) 
37.61

>  <CG3:ProDesolv>  (121) 
2.101934

>  <IC50>  (121) 
3840

>  <COVALENT_DIST>  (121) 
2.48

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6727   19.9990   -7.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   19.2561   -6.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   17.8661   -6.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   17.0943   -5.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   16.1573   -5.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   15.3245   -4.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   14.9353   -3.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   15.8768   -3.6529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   15.4483   -3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   14.1835   -3.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   13.2968   -3.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   11.9350   -3.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   11.3468   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   12.3466   -4.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   13.5867   -3.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   12.1910   -4.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   10.2706   -3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   11.4405   -3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   16.2272   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   14.8809   -3.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   13.7890   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   15.2312   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   15.2793   -3.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   15.2698   -6.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   16.1103   -7.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   17.0456   -8.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   17.6445   -9.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   16.4603   -8.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   16.6997   -7.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   15.4482   -8.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   14.5617   -6.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   14.6779   -6.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   16.7576   -5.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   16.5291   -5.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   17.7637   -4.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   19.8886   -5.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   20.7332   -5.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   20.9462   -5.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   21.2285   -4.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   19.6514   -4.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (122) 
22

>  <CG3:LigDesolv>  (122) 
3.075273

>  <CG3:Clash>  (122) 
0.473405

>  <Binding Affinity Score>  (122) 
-24.01

>  <CG4:HB>  (122) 
-2.409653

>  <FredScore>  (122) 
-10.517527

>  <CG3:Steric>  (122) 
-10.781633

>  <CG3:LigDesolvHB>  (122) 
-3.122561

>  <ID>  (122) 
5

>  <Unaligned Pharm. Score>  (122) 
-1.0

>  <CG3:ProDesolv>  (122) 
2.247643

>  <IC50>  (122) 
3840

>  <COVALENT_DIST>  (122) 
3.19

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0551   18.8611   -5.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   18.0963   -5.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   16.7829   -5.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   16.2635   -4.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   14.9125   -4.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   15.1264   -5.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   14.7144   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   15.6277   -4.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   15.1780   -3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   13.9161   -3.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   13.0579   -3.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   11.7064   -3.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   11.1484   -3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   12.1572   -4.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   13.3718   -4.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   12.0243   -4.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   10.0846   -3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   11.1993   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   15.9346   -3.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   15.7998   -6.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   16.7229   -6.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   15.1510   -7.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   16.0466   -6.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   13.9853   -5.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   14.4518   -5.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   15.8810   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   16.2621   -5.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   15.8834   -7.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783   14.4095   -4.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   13.7850   -6.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   13.9499   -6.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   12.9579   -5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   14.4043   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   17.0239   -3.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   16.1718   -3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   18.6026   -6.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   19.8552   -7.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   20.4846   -6.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   20.2830   -8.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   17.9447   -7.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (123) 
23

>  <CG3:LigDesolv>  (123) 
2.706456

>  <CG3:Clash>  (123) 
0.430352

>  <Binding Affinity Score>  (123) 
-26.07

>  <CG4:HB>  (123) 
-2.327627

>  <FredScore>  (123) 
-10.478838

>  <CG3:Steric>  (123) 
-9.648586

>  <CG3:LigDesolvHB>  (123) 
-3.094039

>  <ID>  (123) 
5

>  <Unaligned Pharm. Score>  (123) 
-1.0

>  <CG3:ProDesolv>  (123) 
1.454606

>  <IC50>  (123) 
3840

>  <COVALENT_DIST>  (123) 
4.99

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6916   19.4450   -4.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   18.8261   -5.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   17.4613   -4.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   16.6879   -3.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   15.4115   -4.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   15.7219   -4.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   15.1581   -4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   15.9619   -3.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   15.3673   -3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   14.0526   -3.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   13.3082   -3.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   11.9406   -3.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   11.5222   -4.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   12.6384   -4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   13.7756   -4.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   12.6263   -5.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   10.4690   -4.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   11.3339   -3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   16.0389   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   16.6550   -6.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   17.5270   -5.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   16.1694   -6.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   16.9910   -6.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   14.7150   -5.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   15.2239   -5.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   16.7354   -5.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868   17.1132   -5.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   16.9649   -6.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   14.9828   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   14.7262   -6.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   14.8868   -6.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   13.6273   -5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   14.7043   -3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   17.3525   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   16.4311   -3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   19.5807   -6.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   20.8889   -6.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   21.3826   -5.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   21.4958   -6.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   19.0532   -6.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (124) 
24

>  <CG3:LigDesolv>  (124) 
2.961026

>  <CG3:Clash>  (124) 
0.422483

>  <Binding Affinity Score>  (124) 
-24.27

>  <CG4:HB>  (124) 
-2.504375

>  <FredScore>  (124) 
-10.472682

>  <CG3:Steric>  (124) 
-9.727867

>  <CG3:LigDesolvHB>  (124) 
-3.11247

>  <ID>  (124) 
5

>  <Unaligned Pharm. Score>  (124) 
37.65

>  <CG3:ProDesolv>  (124) 
1.48852

>  <IC50>  (124) 
3840

>  <COVALENT_DIST>  (124) 
4.48

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2129   13.9940   -4.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   14.9046   -5.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   15.3009   -6.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   14.5541   -6.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   15.4689   -6.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   15.7612   -4.8843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   15.3689   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   16.3043   -3.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   15.8729   -3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   14.6104   -3.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   13.7297   -3.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   12.3716   -3.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   11.7893   -4.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   12.7891   -4.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   14.0232   -4.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   12.6376   -5.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   10.7167   -4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   11.8758   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   16.6470   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   16.4685   -4.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   15.8533   -3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   17.4065   -3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   16.6934   -4.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   16.7841   -7.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   16.7215   -8.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   16.3901   -7.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   16.1926   -8.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   17.2776   -6.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   15.9598   -8.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   17.6805   -8.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   17.6135   -6.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   17.0178   -7.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   14.9256   -6.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   13.8403   -5.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   13.9443   -7.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811   15.6347   -5.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826   15.2822   -4.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4499   14.4722   -4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5462   15.7802   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752   16.4366   -6.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (125) 
25

>  <CG3:LigDesolv>  (125) 
3.315287

>  <CG3:Clash>  (125) 
0.355982

>  <Binding Affinity Score>  (125) 
-21.46

>  <CG4:HB>  (125) 
-2.069022

>  <FredScore>  (125) 
-10.46866

>  <CG3:Steric>  (125) 
-11.569021

>  <CG3:LigDesolvHB>  (125) 
-2.378155

>  <ID>  (125) 
5

>  <Unaligned Pharm. Score>  (125) 
37.51

>  <CG3:ProDesolv>  (125) 
1.87627

>  <IC50>  (125) 
3840

>  <COVALENT_DIST>  (125) 
9.66

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8343   20.1037   -8.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   19.4276   -7.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   18.1142   -7.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   17.4373   -5.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   16.1219   -5.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   15.4136   -4.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   14.9955   -4.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   15.9106   -4.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   15.4547   -3.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   14.1849   -3.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   13.3253   -3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   11.9664   -3.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   11.4092   -3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   12.4261   -3.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   13.6449   -3.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   12.2957   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   10.3402   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   11.4541   -3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   16.2130   -3.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   15.1277   -3.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   14.0483   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   15.5871   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   15.5266   -3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   15.2328   -6.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   15.9944   -8.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   17.3087   -8.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   17.8415   -9.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   17.1079   -8.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   16.1989   -8.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   15.3702   -9.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   14.8849   -6.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   14.3423   -6.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   16.3433   -5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   17.2605   -5.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   18.0836   -4.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   20.0607   -5.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   19.9494   -5.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   19.4014   -5.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   20.3924   -4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   20.5993   -5.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (126) 
26

>  <CG3:LigDesolv>  (126) 
3.111278

>  <CG3:Clash>  (126) 
0.451689

>  <Binding Affinity Score>  (126) 
-22.66

>  <CG4:HB>  (126) 
-2.439583

>  <FredScore>  (126) 
-10.442778

>  <CG3:Steric>  (126) 
-10.165072

>  <CG3:LigDesolvHB>  (126) 
-3.354099

>  <ID>  (126) 
5

>  <Unaligned Pharm. Score>  (126) 
-1.0

>  <CG3:ProDesolv>  (126) 
1.953009

>  <IC50>  (126) 
3840

>  <COVALENT_DIST>  (126) 
3.83

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1395   20.1891   -6.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   20.0276   -5.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   18.7896   -5.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   17.5672   -5.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   16.6906   -4.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   15.4409   -5.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   15.0658   -4.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   16.0175   -4.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   15.6024   -3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   14.3424   -3.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   13.4452   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   12.0850   -3.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   11.4839   -4.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   12.4737   -4.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   13.7209   -4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   12.3069   -4.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   10.4068   -4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   11.5997   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   16.3892   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   14.5747   -5.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   14.4286   -6.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   13.5991   -5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   15.0258   -6.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   16.4047   -3.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   17.7020   -3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   18.5538   -4.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   19.4784   -4.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   18.0253   -5.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   18.2739   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   17.4649   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   15.7665   -4.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   15.8614   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   17.2057   -3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   17.0459   -6.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   17.8130   -6.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   21.2360   -5.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   22.0603   -6.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   21.8390   -7.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   22.9629   -6.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   21.4227   -4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (127) 
27

>  <CG3:LigDesolv>  (127) 
3.046635

>  <CG3:Clash>  (127) 
0.347187

>  <Binding Affinity Score>  (127) 
-24.52

>  <CG4:HB>  (127) 
-2.483251

>  <FredScore>  (127) 
-10.433255

>  <CG3:Steric>  (127) 
-9.782434

>  <CG3:LigDesolvHB>  (127) 
-3.277632

>  <ID>  (127) 
5

>  <Unaligned Pharm. Score>  (127) 
37.4

>  <CG3:ProDesolv>  (127) 
1.716239

>  <IC50>  (127) 
3840

>  <COVALENT_DIST>  (127) 
3.33

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7667   20.1036   -7.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   18.9706   -7.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   18.4276   -6.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   17.0914   -5.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   16.7517   -4.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   15.3567   -4.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   14.9726   -4.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   15.9178   -3.6895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   15.4941   -3.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   14.2309   -3.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   13.3403   -3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   11.9789   -3.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   11.3860   -3.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   12.3823   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   13.6251   -3.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   12.2228   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   10.3094   -3.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   11.4877   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   16.2759   -3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   14.3460   -4.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   13.7457   -5.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   13.6830   -3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   14.8269   -5.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   17.0373   -3.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   18.4616   -3.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   19.2353   -4.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   19.6399   -4.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   20.1135   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   19.0199   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   18.4181   -3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   16.3257   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   16.8843   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   17.3591   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   16.3686   -6.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   17.0041   -6.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   18.1166   -8.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   18.6039   -9.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   19.6107   -9.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   18.0256  -10.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   17.1177   -8.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (128) 
28

>  <CG3:LigDesolv>  (128) 
2.628009

>  <CG3:Clash>  (128) 
0.495634

>  <Binding Affinity Score>  (128) 
-27.11

>  <CG4:HB>  (128) 
-2.425415

>  <FredScore>  (128) 
-10.381294

>  <CG3:Steric>  (128) 
-9.76041

>  <CG3:LigDesolvHB>  (128) 
-3.303776

>  <ID>  (128) 
5

>  <Unaligned Pharm. Score>  (128) 
-1.0

>  <CG3:ProDesolv>  (128) 
1.984664

>  <IC50>  (128) 
3840

>  <COVALENT_DIST>  (128) 
4.75

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5108   19.9802   -5.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   19.3280   -6.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   17.9401   -6.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   17.1631   -5.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   16.2565   -5.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   15.4169   -4.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   14.9945   -3.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   15.9118   -3.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   15.4516   -3.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   14.1753   -3.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   13.3138   -3.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   11.9488   -3.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   11.3913   -3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   12.4145   -4.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   13.6373   -3.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   12.2855   -4.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   10.3177   -3.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   11.4325   -3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   16.2117   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   15.0021   -3.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   13.9120   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   15.3491   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   15.4243   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   15.3766   -6.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   16.2210   -7.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   17.1256   -8.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   17.7280   -8.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   16.5171   -8.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   16.8338   -7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   15.5616   -8.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   14.6476   -6.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   14.8081   -6.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   16.8794   -5.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   16.5743   -5.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   17.8286   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   20.0757   -8.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   19.8332   -9.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   19.0977   -8.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   20.3502  -10.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   20.8016   -8.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (129) 
29

>  <CG3:LigDesolv>  (129) 
2.589661

>  <CG3:Clash>  (129) 
0.487457

>  <Binding Affinity Score>  (129) 
-24.44

>  <CG4:HB>  (129) 
-2.427892

>  <FredScore>  (129) 
-10.319964

>  <CG3:Steric>  (129) 
-9.964862

>  <CG3:LigDesolvHB>  (129) 
-3.393397

>  <ID>  (129) 
5

>  <Unaligned Pharm. Score>  (129) 
-1.0

>  <CG3:ProDesolv>  (129) 
2.389068

>  <IC50>  (129) 
3840

>  <COVALENT_DIST>  (129) 
2.11

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1415   19.6055   -5.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   19.6710   -5.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   18.6735   -5.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   17.8391   -4.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   16.3566   -5.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   15.5453   -3.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   15.0992   -3.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   15.9988   -3.6351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   15.5160   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   14.2321   -3.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   13.3889   -3.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   12.0219   -3.4915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   11.4867   -3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   12.5263   -3.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   13.7364   -3.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   12.4163   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   10.4153   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   11.4903   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   16.2625   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   15.1846   -2.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   14.0978   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   15.5585   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   15.6187   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   15.9824   -6.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   16.9115   -7.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   18.3773   -7.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   19.0216   -7.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   18.5916   -6.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   16.7278   -7.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   16.6867   -8.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   16.0518   -5.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   14.9451   -6.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   16.1460   -5.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   18.0693   -4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   18.0984   -3.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   20.8943   -6.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   21.6335   -6.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   21.3338   -5.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   22.5420   -6.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   21.1605   -7.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (130) 
30

>  <CG3:LigDesolv>  (130) 
3.06739

>  <CG3:Clash>  (130) 
0.337483

>  <Binding Affinity Score>  (130) 
-19.12

>  <CG4:HB>  (130) 
-2.36958

>  <FredScore>  (130) 
-10.280546

>  <CG3:Steric>  (130) 
-10.011004

>  <CG3:LigDesolvHB>  (130) 
-3.171003

>  <ID>  (130) 
5

>  <Unaligned Pharm. Score>  (130) 
-1.0

>  <CG3:ProDesolv>  (130) 
1.866167

>  <IC50>  (130) 
3840

>  <COVALENT_DIST>  (130) 
2.48

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3881   20.6632   -5.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   20.0119   -6.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   18.6638   -6.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   17.9483   -5.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   16.7038   -5.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   15.8112   -6.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   16.6089   -7.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   17.8517   -7.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   18.4125   -8.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   17.5584   -7.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   16.9066   -7.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   15.9731   -8.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   15.3746   -6.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   14.9788   -6.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   15.9500   -3.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   15.4168   -3.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   16.2419   -3.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   15.6766   -3.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   14.3733   -3.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   13.6068   -3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   12.2433   -3.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   11.7975   -3.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   12.8914   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   14.0433   -3.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   12.8552   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   10.7429   -3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   11.6569   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   16.3647   -3.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   15.7416   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   14.6729   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   16.1645   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   16.2264   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   17.0163   -4.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   17.6782   -5.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   18.6031   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   20.7132   -7.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   22.0191   -7.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   22.5491   -6.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   22.5886   -8.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   20.1504   -8.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 15  1  0
  5 33  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 15 16  1  0
 15 29  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  2  0
 18 28  1  0
 19 20  1  0
 20 21  1  0
 20 24  2  0
 21 22  1  0
 21 27  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 23 25  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (131) 
31

>  <AlignmentState>  (131) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (131) 
2.886382

>  <CG3:Clash>  (131) 
0.408552

>  <Binding Affinity Score>  (131) 
-22.85

>  <CG4:HB>  (131) 
-2.557255

>  <FredScore>  (131) 
-10.215964

>  <CG3:Steric>  (131) 
-10.054379

>  <CG3:LigDesolvHB>  (131) 
-3.15262

>  <ID>  (131) 
5

>  <Unaligned Pharm. Score>  (131) 
46.84

>  <CG3:ProDesolv>  (131) 
2.253356

>  <IC50>  (131) 
3840

>  <COVALENT_DIST>  (131) 
1.11

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.1966   20.5157   -4.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   20.5417   -5.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   19.4544   -5.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   18.4641   -4.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   17.0594   -4.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   16.0837   -3.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   15.4710   -3.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   16.2285   -3.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   15.5877   -3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   14.2660   -3.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   13.5690   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   12.2079   -3.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   11.8431   -3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   12.9875   -4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   14.0868   -3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   13.0185   -4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   10.8032   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   11.5713   -3.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   16.2229   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   15.7359   -3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   14.6701   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   15.9590   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   16.3095   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   16.7281   -6.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   17.8132   -7.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   19.1972   -6.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   19.9560   -7.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   19.2536   -6.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   17.7943   -7.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   17.6033   -7.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   16.6422   -5.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   15.7618   -6.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   17.0010   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   18.5342   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   18.7041   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   21.8175   -5.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   22.3950   -5.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   21.9285   -4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   23.3319   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   22.2522   -6.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (132) 
32

>  <CG3:LigDesolv>  (132) 
3.161438

>  <CG3:Clash>  (132) 
0.364197

>  <Binding Affinity Score>  (132) 
-23.32

>  <CG4:HB>  (132) 
-2.507825

>  <FredScore>  (132) 
-10.067659

>  <CG3:Steric>  (132) 
-10.140013

>  <CG3:LigDesolvHB>  (132) 
-3.112985

>  <ID>  (132) 
5

>  <Unaligned Pharm. Score>  (132) 
38.24

>  <CG3:ProDesolv>  (132) 
2.167527

>  <IC50>  (132) 
3840

>  <COVALENT_DIST>  (132) 
2.34

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8063   20.6293   -6.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   19.7762   -5.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   18.7417   -5.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   17.7577   -4.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   16.3346   -5.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   15.4042   -4.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   15.0105   -3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   15.9402   -3.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   15.5076   -3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   14.2490   -3.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   13.3740   -3.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   12.0209   -3.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   11.4435   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   12.4416   -4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   13.6693   -3.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   12.2929   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   10.3753   -4.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   11.5250   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   16.2770   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   14.8680   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463   13.7793   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   15.1254   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   15.2845   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   16.1615   -6.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   17.3029   -6.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   18.6566   -6.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   18.8966   -7.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   19.4566   -6.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   17.1662   -7.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   17.2850   -5.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   15.2096   -6.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   16.0958   -7.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   16.0891   -5.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   17.9250   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   17.9210   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   19.8495   -5.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230   20.3669   -5.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   20.7255   -6.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   20.4475   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   19.4820   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (133) 
33

>  <CG3:LigDesolv>  (133) 
3.079796

>  <CG3:Clash>  (133) 
0.360478

>  <Binding Affinity Score>  (133) 
-16.56

>  <CG4:HB>  (133) 
-2.181861

>  <FredScore>  (133) 
-9.89732

>  <CG3:Steric>  (133) 
-9.907578

>  <CG3:LigDesolvHB>  (133) 
-2.971727

>  <ID>  (133) 
5

>  <Unaligned Pharm. Score>  (133) 
-1.0

>  <CG3:ProDesolv>  (133) 
1.723572

>  <IC50>  (133) 
3840

>  <COVALENT_DIST>  (133) 
5.34

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1068   18.6068   -8.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   17.8085   -7.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   18.0064   -6.8059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   17.0177   -5.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   17.4943   -4.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   16.5690   -3.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   15.8693   -3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   16.5513   -3.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   15.8282   -3.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   14.4882   -3.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   13.8687   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   12.5123   -3.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   12.2374   -3.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   13.4355   -3.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   14.4754   -3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   13.5406   -3.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   11.2153   -3.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   11.8212   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   16.4042   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   16.3660   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   15.3189   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   16.6309   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   16.9913   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   18.8958   -4.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   19.8880   -5.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   19.2434   -6.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   19.0990   -7.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   19.9289   -7.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   20.6803   -5.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   20.4056   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   18.8646   -3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   19.2727   -3.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   17.5107   -5.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   16.8060   -5.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   16.0609   -6.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   16.5449   -7.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   16.3222   -8.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   17.0613   -9.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   15.4145   -8.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   15.8323   -6.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (134) 
34

>  <CG3:LigDesolv>  (134) 
3.188772

>  <CG3:Clash>  (134) 
0.376711

>  <Binding Affinity Score>  (134) 
-19.46

>  <CG4:HB>  (134) 
-2.49692

>  <FredScore>  (134) 
-9.856271

>  <CG3:Steric>  (134) 
-10.05972

>  <CG3:LigDesolvHB>  (134) 
-3.071625

>  <ID>  (134) 
5

>  <Unaligned Pharm. Score>  (134) 
37.33

>  <CG3:ProDesolv>  (134) 
2.206512

>  <IC50>  (134) 
3840

>  <COVALENT_DIST>  (134) 
7.16

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0975   13.4429   -4.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   13.7594   -5.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   14.9185   -6.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   15.5252   -5.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   15.6931   -5.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   16.3934   -4.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   15.7973   -4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   16.5692   -3.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   15.9444   -3.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   14.6264   -3.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   13.9145   -3.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   12.5528   -3.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   12.1709   -3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   13.3046   -4.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   14.4152   -4.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   13.3214   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   11.1278   -3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   11.9267   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   16.5908   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   17.7437   -4.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   17.7787   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   18.4545   -4.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   18.0432   -4.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   16.4664   -6.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   15.8329   -7.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   15.6624   -7.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   15.1972   -7.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   16.6445   -7.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   14.8554   -8.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   16.4601   -8.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   17.5071   -6.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   16.4908   -7.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   14.7020   -5.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   16.4953   -4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   14.9140   -4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   12.8385   -6.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   12.3022   -7.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   12.5441   -7.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   11.6194   -8.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   12.6218   -6.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (135) 
35

>  <CG3:LigDesolv>  (135) 
3.422579

>  <CG3:Clash>  (135) 
0.495521

>  <Binding Affinity Score>  (135) 
-29.17

>  <CG4:HB>  (135) 
-2.523339

>  <FredScore>  (135) 
-9.826956

>  <CG3:Steric>  (135) 
-10.097627

>  <CG3:LigDesolvHB>  (135) 
-3.442471

>  <ID>  (135) 
5

>  <Unaligned Pharm. Score>  (135) 
37.51

>  <CG3:ProDesolv>  (135) 
2.318381

>  <IC50>  (135) 
3840

>  <COVALENT_DIST>  (135) 
10.33

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1923   14.1198   -5.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   15.2060   -6.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   16.3557   -5.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   16.3211   -4.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   16.7719   -4.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   16.8401   -3.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   16.0452   -3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   16.6309   -3.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   15.8183   -3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   14.4705   -3.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   13.9491   -3.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   12.6122   -3.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   12.4463   -3.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   13.6954   -3.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   14.6544   -3.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   13.8867   -3.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   11.4558   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   11.8641   -3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   16.3185   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   17.7539   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   17.1972   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   18.4830   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   18.2892   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   18.1395   -5.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   18.1475   -6.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   17.6679   -6.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   17.6678   -7.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   18.3628   -5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   17.5016   -7.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   19.1611   -7.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   18.9160   -4.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   18.4007   -5.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   16.0333   -5.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   16.9883   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   15.3140   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   15.2893   -7.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   14.4972   -8.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   13.8066   -8.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   14.5126   -9.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   15.9909   -7.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (136) 
36

>  <CG3:LigDesolv>  (136) 
3.288994

>  <CG3:Clash>  (136) 
0.467028

>  <Binding Affinity Score>  (136) 
-27.1

>  <CG4:HB>  (136) 
-2.623165

>  <FredScore>  (136) 
-9.793311

>  <CG3:Steric>  (136) 
-9.489251

>  <CG3:LigDesolvHB>  (136) 
-3.362785

>  <ID>  (136) 
5

>  <Unaligned Pharm. Score>  (136) 
36.9

>  <CG3:ProDesolv>  (136) 
1.925869

>  <IC50>  (136) 
3840

>  <COVALENT_DIST>  (136) 
8.36

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6056   15.7773   -9.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   15.4751   -7.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   16.3737   -6.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   15.8748   -5.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   16.6246   -5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   16.2009   -3.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   15.5904   -3.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   16.3509   -3.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   15.7122   -3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   14.3900   -3.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   13.6899   -3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   12.3275   -3.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   11.9595   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   13.1032   -3.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   14.2053   -3.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   13.1319   -4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   10.9182   -3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   11.6920   -3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   16.3498   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   16.4119   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   15.4549   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   17.0462   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   16.8981   -3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   18.1397   -5.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   18.6087   -6.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   17.8176   -6.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   18.1574   -7.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   18.0027   -6.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   18.4934   -7.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   19.6759   -6.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   18.4193   -4.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   18.6627   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   16.3781   -5.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   16.0247   -4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   14.7991   -5.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   14.0569   -7.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   13.4762   -8.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   14.0436   -9.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   12.4381   -8.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   13.5240   -6.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (137) 
37

>  <CG3:LigDesolv>  (137) 
3.362223

>  <CG3:Clash>  (137) 
0.488359

>  <Binding Affinity Score>  (137) 
-24.23

>  <CG4:HB>  (137) 
-2.587331

>  <FredScore>  (137) 
-9.777196

>  <CG3:Steric>  (137) 
-10.227242

>  <CG3:LigDesolvHB>  (137) 
-3.186039

>  <ID>  (137) 
5

>  <Unaligned Pharm. Score>  (137) 
-1.0

>  <CG3:ProDesolv>  (137) 
2.372833

>  <IC50>  (137) 
3840

>  <COVALENT_DIST>  (137) 
8.42

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2949   21.1438   -6.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   20.3456   -5.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   18.9991   -6.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   18.1663   -4.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   16.9403   -5.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   16.0736   -3.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   15.4955   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   16.2883   -3.3988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   15.6802   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   14.3611   -3.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   13.6281   -3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   12.2596   -3.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   11.8549   -3.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   12.9808   -3.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   14.1100   -3.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   12.9803   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   10.8033   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   11.6437   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   16.3432   -2.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   15.7988   -2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   14.7272   -2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   16.1250   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   16.3318   -3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   16.1601   -6.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   17.0767   -7.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   18.2961   -7.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   18.9422   -8.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   17.9803   -7.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   17.4054   -7.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   16.5172   -8.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   15.7030   -6.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   15.3453   -6.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   17.2691   -5.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   17.8712   -4.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   18.7443   -4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   20.8584   -4.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   20.8182   -4.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   20.4141   -4.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   21.1798   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   21.2542   -4.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (138) 
38

>  <CG3:LigDesolv>  (138) 
2.87378

>  <CG3:Clash>  (138) 
0.451481

>  <Binding Affinity Score>  (138) 
-22.01

>  <CG4:HB>  (138) 
-2.44907

>  <FredScore>  (138) 
-9.777027

>  <CG3:Steric>  (138) 
-9.017934

>  <CG3:LigDesolvHB>  (138) 
-3.45531

>  <ID>  (138) 
5

>  <Unaligned Pharm. Score>  (138) 
-1.0

>  <CG3:ProDesolv>  (138) 
1.820025

>  <IC50>  (138) 
3840

>  <COVALENT_DIST>  (138) 
4.12

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7510   20.6825   -7.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   19.8573   -6.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   18.8490   -6.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   17.9621   -5.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   16.4981   -5.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   15.6343   -4.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   15.1608   -4.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   16.0390   -3.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   15.5302   -3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   14.2384   -3.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   13.4173   -3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   12.0493   -3.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   11.5406   -4.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   12.5984   -4.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   13.7926   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   12.5109   -4.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   10.4726   -4.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   11.5000   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   16.2599   -3.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   15.2498   -3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   14.1636   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   15.5778   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   15.7108   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   16.1607   -6.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   17.1425   -7.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   18.5879   -7.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   19.2705   -8.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   18.7732   -6.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   16.9911   -8.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   16.9406   -8.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   16.2023   -6.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   15.1400   -7.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   16.3141   -6.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   18.1623   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   18.1977   -4.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   19.9509   -5.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   21.0740   -4.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   21.8994   -4.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   21.2022   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   19.1063   -5.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (139) 
39

>  <CG3:LigDesolv>  (139) 
2.930943

>  <CG3:Clash>  (139) 
0.407447

>  <Binding Affinity Score>  (139) 
-19.96

>  <CG4:HB>  (139) 
-2.307289

>  <FredScore>  (139) 
-9.664652

>  <CG3:Steric>  (139) 
-9.351176

>  <CG3:LigDesolvHB>  (139) 
-3.239706

>  <ID>  (139) 
5

>  <Unaligned Pharm. Score>  (139) 
37.88

>  <CG3:ProDesolv>  (139) 
1.895129

>  <IC50>  (139) 
3840

>  <COVALENT_DIST>  (139) 
4.53

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4055   20.6985   -8.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   20.1888   -6.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   18.8217   -6.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   18.3401   -5.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   17.4770   -4.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   16.9187   -3.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   16.0663   -3.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   16.5845   -3.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   15.7183   -3.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   14.3745   -3.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   13.9214   -3.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   12.6066   -3.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   12.5137   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   13.7881   -3.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   14.6870   -3.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   14.0350   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   11.5507   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   11.8258   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   16.1650   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   17.2538   -2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   16.3472   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   17.7474   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   17.9264   -2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   16.3426   -5.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   16.8831   -7.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   17.7566   -7.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   18.1424   -8.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   17.1549   -7.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   17.4679   -7.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   16.0459   -7.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   15.6230   -5.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   15.7970   -5.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   18.1070   -4.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   17.7634   -5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   19.1818   -4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   21.0956   -5.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   21.8798   -5.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   21.8453   -6.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   22.5663   -5.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   21.1013   -5.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (140) 
40

>  <CG3:LigDesolv>  (140) 
3.395255

>  <CG3:Clash>  (140) 
0.354025

>  <Binding Affinity Score>  (140) 
-16.66

>  <CG4:HB>  (140) 
-2.300885

>  <FredScore>  (140) 
-9.658114

>  <CG3:Steric>  (140) 
-11.129185

>  <CG3:LigDesolvHB>  (140) 
-2.607297

>  <ID>  (140) 
5

>  <Unaligned Pharm. Score>  (140) 
37.05

>  <CG3:ProDesolv>  (140) 
2.629972

>  <IC50>  (140) 
3840

>  <COVALENT_DIST>  (140) 
2.44

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6742   20.3012   -7.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   19.5554   -6.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   18.5841   -6.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   17.7957   -5.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   16.2992   -5.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   15.5358   -4.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   15.1334   -3.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   16.0648   -3.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   15.6237   -3.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   14.3549   -3.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   13.4787   -3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   12.1161   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   11.5406   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   12.5493   -3.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   13.7820   -3.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   12.4045   -4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   10.4660   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   11.6132   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   16.3948   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   15.1769   -3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   14.0896   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   15.5898   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   15.5735   -4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   15.9118   -6.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   16.7944   -7.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   18.2755   -7.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   18.8859   -8.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   18.5290   -6.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   16.5694   -8.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   16.5641   -8.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   16.0204   -6.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   14.8605   -6.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   16.0510   -5.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   18.0657   -4.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   18.0615   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   19.7090   -5.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   20.8844   -4.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   21.7079   -5.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   21.0581   -4.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   18.8644   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (141) 
41

>  <CG3:LigDesolv>  (141) 
2.97917

>  <CG3:Clash>  (141) 
0.507697

>  <Binding Affinity Score>  (141) 
-24.67

>  <CG4:HB>  (141) 
-2.48593

>  <FredScore>  (141) 
-9.503016

>  <CG3:Steric>  (141) 
-9.16455

>  <CG3:LigDesolvHB>  (141) 
-3.302986

>  <ID>  (141) 
5

>  <Unaligned Pharm. Score>  (141) 
-1.0

>  <CG3:ProDesolv>  (141) 
1.963583

>  <IC50>  (141) 
3840

>  <COVALENT_DIST>  (141) 
4.46

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4554   18.9747   -6.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   18.8900   -6.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   18.3061   -6.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   17.7882   -5.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   16.3200   -5.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   15.8571   -3.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   15.3542   -3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   16.1940   -3.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   15.6579   -2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   14.3716   -2.9319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   13.5891   -3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   12.2365   -3.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   11.7681   -4.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   12.8367   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   13.9957   -3.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   12.7792   -4.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   10.7176   -4.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   11.6711   -3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   16.3571   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   15.9120   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   14.9082   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   16.5399   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   16.3307   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   16.1270   -6.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   16.7300   -7.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   18.1848   -7.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   18.5905   -8.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   18.7941   -6.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   16.1459   -8.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   16.6674   -8.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   16.6087   -5.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   15.0604   -6.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   15.7165   -5.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   18.4117   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   17.8925   -4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   19.4438   -8.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   20.4822   -8.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   20.9063   -7.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   20.9323   -9.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   18.9935   -9.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (142) 
42

>  <CG3:LigDesolv>  (142) 
3.446145

>  <CG3:Clash>  (142) 
0.442485

>  <Binding Affinity Score>  (142) 
-25.4

>  <CG4:HB>  (142) 
-2.501135

>  <FredScore>  (142) 
-9.449267

>  <CG3:Steric>  (142) 
-9.720098

>  <CG3:LigDesolvHB>  (142) 
-3.123106

>  <ID>  (142) 
5

>  <Unaligned Pharm. Score>  (142) 
-1.0

>  <CG3:ProDesolv>  (142) 
2.006441

>  <IC50>  (142) 
3840

>  <COVALENT_DIST>  (142) 
4.08

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1939   15.3380   -9.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   16.1381   -8.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   16.6545   -7.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   15.8232   -6.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   16.5531   -5.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   15.7698   -4.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   15.2926   -3.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   16.1669   -3.8001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   15.6547   -3.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   14.3627   -3.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   13.5457   -3.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   12.1787   -3.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   11.6744   -3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   12.7340   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   13.9248   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   12.6499   -4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   10.6080   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   11.6273   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   16.3813   -3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   15.4710   -3.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   14.3899   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   15.8701   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   15.9220   -3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   17.9383   -4.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   18.7497   -6.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   17.9739   -7.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   18.5634   -7.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   17.7964   -6.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   19.0050   -6.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   19.6937   -5.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   17.8392   -4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   18.4844   -4.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   16.6651   -5.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   15.6115   -5.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   14.8644   -6.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   16.5825   -9.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   16.3469   -9.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   15.8367   -8.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966   16.6492  -10.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   17.0880  -10.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (143) 
43

>  <CG3:LigDesolv>  (143) 
3.302833

>  <CG3:Clash>  (143) 
0.487409

>  <Binding Affinity Score>  (143) 
-21.24

>  <CG4:HB>  (143) 
-2.458376

>  <FredScore>  (143) 
-9.195145

>  <CG3:Steric>  (143) 
-9.53963

>  <CG3:LigDesolvHB>  (143) 
-3.295108

>  <ID>  (143) 
5

>  <Unaligned Pharm. Score>  (143) 
37.74

>  <CG3:ProDesolv>  (143) 
2.307728

>  <IC50>  (143) 
3840

>  <COVALENT_DIST>  (143) 
7.09

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7117   21.3998   -5.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   20.3765   -5.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   19.1042   -5.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   17.9745   -5.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   16.8601   -4.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   15.7109   -5.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   15.2297   -4.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   16.0352   -4.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   15.5223   -4.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   14.2900   -3.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   13.5395   -3.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   12.2433   -3.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   11.7940   -3.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   12.8171   -4.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   13.9282   -4.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   12.7612   -4.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   10.7876   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   11.7025   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   16.1929   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   15.0632   -6.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   15.1008   -7.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   14.0167   -6.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   15.5711   -6.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   16.4465   -4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   17.6607   -4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   18.7542   -5.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   19.6146   -4.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   18.3937   -6.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   18.0583   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1267   17.3522   -3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   15.9573   -5.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   15.7206   -3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   17.2151   -3.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   17.6260   -6.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   18.2994   -6.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   20.5140   -5.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   21.3027   -6.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   21.8303   -7.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   21.4437   -7.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   19.9715   -5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (144) 
44

>  <CG3:LigDesolv>  (144) 
3.045396

>  <CG3:Clash>  (144) 
0.409831

>  <Binding Affinity Score>  (144) 
-24.15

>  <CG4:HB>  (144) 
-2.438632

>  <FredScore>  (144) 
-9.186977

>  <CG3:Steric>  (144) 
-8.991632

>  <CG3:LigDesolvHB>  (144) 
-3.25242

>  <ID>  (144) 
5

>  <Unaligned Pharm. Score>  (144) 
37.85

>  <CG3:ProDesolv>  (144) 
2.04048

>  <IC50>  (144) 
3840

>  <COVALENT_DIST>  (144) 
2.01

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2793   14.2027   -3.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   14.5489   -5.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359   15.6531   -5.4142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   16.1162   -4.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   16.1815   -5.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   16.7454   -4.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   16.0142   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   16.6616   -3.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   15.9092   -3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   14.5692   -3.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   13.9848   -3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   12.6379   -3.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   12.4013   -3.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   13.6145   -3.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   14.6243   -3.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   13.7490   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   11.3922   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   11.9286   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   16.4579   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   18.1018   -3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   18.0935   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   18.7467   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   18.5150   -4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   17.0260   -6.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   16.5444   -7.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   16.4714   -6.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436   16.1131   -7.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   17.4747   -6.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   15.5547   -7.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   17.2245   -8.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   18.0789   -6.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   16.9801   -6.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   15.1646   -5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   17.1066   -4.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   15.4548   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   13.7289   -6.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   13.1445   -7.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   13.2750   -6.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   12.5305   -7.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   13.6226   -6.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (145) 
45

>  <CG3:LigDesolv>  (145) 
3.489327

>  <CG3:Clash>  (145) 
0.533208

>  <Binding Affinity Score>  (145) 
-27.82

>  <CG4:HB>  (145) 
-2.432053

>  <FredScore>  (145) 
-9.120874

>  <CG3:Steric>  (145) 
-9.11207

>  <CG3:LigDesolvHB>  (145) 
-3.405633

>  <ID>  (145) 
5

>  <Unaligned Pharm. Score>  (145) 
37.2

>  <CG3:ProDesolv>  (145) 
1.806347

>  <IC50>  (145) 
3840

>  <COVALENT_DIST>  (145) 
9.81

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5863   18.0877   -5.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   17.9853   -6.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   17.5393   -6.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   17.2054   -4.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   15.7789   -4.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   15.5045   -3.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   15.1415   -3.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   16.0996   -3.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   15.6961   -3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   14.4424   -3.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   13.5383   -3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   12.1817   -3.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   11.5712   -3.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   12.5512   -3.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   13.8020   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   12.3758   -3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   10.4952   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   11.7048   -3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   16.4879   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   15.6010   -2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   14.6362   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   16.3471   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   15.8945   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   15.5726   -5.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   15.9851   -7.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   17.4027   -7.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   17.6713   -8.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   18.1200   -7.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   15.2852   -7.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   15.9224   -8.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   16.1702   -5.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   14.5223   -5.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   15.0720   -5.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   17.9375   -4.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   17.3108   -4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934   18.3583   -7.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   19.3021   -7.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536   19.7821   -7.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850   19.6187   -8.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   17.8567   -8.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (146) 
46

>  <CG3:LigDesolv>  (146) 
3.800524

>  <CG3:Clash>  (146) 
0.35284

>  <Binding Affinity Score>  (146) 
-21.21

>  <CG4:HB>  (146) 
-2.202076

>  <FredScore>  (146) 
-9.059544

>  <CG3:Steric>  (146) 
-9.941628

>  <CG3:LigDesolvHB>  (146) 
-2.925202

>  <ID>  (146) 
5

>  <Unaligned Pharm. Score>  (146) 
-1.0

>  <CG3:ProDesolv>  (146) 
1.855998

>  <IC50>  (146) 
3840

>  <COVALENT_DIST>  (146) 
6.03

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7674   16.2044   -8.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   16.9581   -7.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   17.3366   -6.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   16.3922   -5.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   17.0333   -4.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   16.1323   -3.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   15.6375   -3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   16.4974   -3.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   15.9683   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   14.6716   -3.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   13.8694   -3.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   12.5022   -3.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   12.0154   -3.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   13.0867   -3.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   14.2665   -3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   13.0172   -3.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   10.9515   -3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   11.9394   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   16.6837   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   15.7332   -2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   14.6489   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   16.0275   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   16.2145   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   18.3647   -3.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   19.2965   -4.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   18.6078   -5.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   19.2833   -6.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   18.3661   -5.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   19.6191   -5.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   20.1981   -4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   18.1896   -3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   18.8562   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   17.2091   -5.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   16.1175   -4.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   15.4764   -5.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   17.5009   -8.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319   17.2381   -8.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636   16.6348   -7.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7631   17.6087   -8.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   18.0981   -9.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (147) 
47

>  <CG3:LigDesolv>  (147) 
3.438577

>  <CG3:Clash>  (147) 
0.432479

>  <Binding Affinity Score>  (147) 
-20.05

>  <CG4:HB>  (147) 
-2.228502

>  <FredScore>  (147) 
-8.948835

>  <CG3:Steric>  (147) 
-9.748055

>  <CG3:LigDesolvHB>  (147) 
-2.721334

>  <ID>  (147) 
5

>  <Unaligned Pharm. Score>  (147) 
-1.0

>  <CG3:ProDesolv>  (147) 
1.878

>  <IC50>  (147) 
3840

>  <COVALENT_DIST>  (147) 
6.65

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9368   21.0064   -5.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   20.2798   -5.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   18.9136   -5.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   18.0236   -6.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   16.8578   -5.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   15.7999   -5.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   15.3875   -4.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   16.2746   -4.5710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   15.8258   -3.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   14.5878   -3.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   13.7549   -3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   12.4314   -3.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   11.8940   -3.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   12.8875   -4.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   14.0714   -4.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   12.7648   -4.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   10.8538   -3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   11.9293   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   16.5610   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   15.1741   -6.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   15.3162   -7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   14.1017   -6.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   15.6202   -7.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   16.3079   -4.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   16.7677   -5.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   18.2931   -5.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   18.6933   -5.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   18.5928   -6.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925   16.3958   -5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304   16.3417   -6.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   15.2055   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   16.6212   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   17.2036   -4.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   17.6638   -7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   18.5758   -5.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   20.8960   -5.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   21.9560   -4.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   22.3520   -4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   22.4517   -4.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   20.4726   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (148) 
48

>  <CG3:LigDesolv>  (148) 
2.723168

>  <CG3:Clash>  (148) 
0.384438

>  <Binding Affinity Score>  (148) 
-23.43

>  <CG4:HB>  (148) 
-2.350998

>  <FredScore>  (148) 
-8.715812

>  <CG3:Steric>  (148) 
-8.387002

>  <CG3:LigDesolvHB>  (148) 
-2.847268

>  <ID>  (148) 
5

>  <Unaligned Pharm. Score>  (148) 
37.59

>  <CG3:ProDesolv>  (148) 
1.76185

>  <IC50>  (148) 
3840

>  <COVALENT_DIST>  (148) 
3.26

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8157   16.2985   -8.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   17.0381   -8.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   17.3410   -7.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   16.3324   -5.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   16.9040   -4.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   15.9377   -3.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   15.4135   -3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   16.2441   -3.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   15.6874   -2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   14.3880   -3.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   13.6156   -3.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   12.2541   -3.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   11.8005   -3.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   12.8878   -4.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455   14.0432   -3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   12.8448   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   10.7460   -4.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   11.6736   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   16.3797   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   15.5040   -3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   14.4254   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   15.7355   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   16.0155   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   18.2082   -4.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   19.2094   -5.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   18.5889   -6.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   19.3135   -7.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   18.3286   -6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   19.5526   -5.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   20.0911   -4.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   18.0066   -3.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   18.6541   -3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   17.0983   -5.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   16.0398   -5.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   15.4375   -6.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   17.6490   -9.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   17.3945   -9.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   16.7483   -8.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   17.8138   -9.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   18.2876  -10.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (149) 
49

>  <CG3:LigDesolv>  (149) 
3.599944

>  <CG3:Clash>  (149) 
0.516406

>  <Binding Affinity Score>  (149) 
-20.82

>  <CG4:HB>  (149) 
-2.460042

>  <FredScore>  (149) 
-8.618198

>  <CG3:Steric>  (149) 
-9.135135

>  <CG3:LigDesolvHB>  (149) 
-3.291497

>  <ID>  (149) 
5

>  <Unaligned Pharm. Score>  (149) 
-1.0

>  <CG3:ProDesolv>  (149) 
2.152125

>  <IC50>  (149) 
3840

>  <COVALENT_DIST>  (149) 
5.97

$$$$
5
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5545   19.7463   -8.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   19.0436   -7.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   18.1052   -6.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   17.3107   -5.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   15.8152   -5.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   15.0877   -4.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   14.7963   -4.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   15.8052   -3.9341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   15.4701   -3.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   14.2422   -3.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   13.2852   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   11.9372   -3.4547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   11.2616   -3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   12.1903   -4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   13.4766   -4.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   11.9582   -4.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   10.1814   -3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   11.5075   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   16.3012   -3.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   14.6471   -3.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   13.5575   -3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   15.0810   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   14.9621   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   15.4946   -6.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   16.6503   -7.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   17.9376   -7.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   17.9910   -8.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   18.8133   -7.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   16.3996   -7.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   16.8067   -6.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   14.5987   -6.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   15.2489   -7.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   15.4710   -6.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   17.6217   -4.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   17.5302   -5.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   19.1994   -6.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   19.5734   -7.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   19.7579   -8.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   19.7046   -6.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   19.0067   -5.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 24  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 31  1  0
 24 32  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (150) 
50

>  <CG3:LigDesolv>  (150) 
3.187205

>  <CG3:Clash>  (150) 
0.523741

>  <Binding Affinity Score>  (150) 
-20.95

>  <CG4:HB>  (150) 
-2.264579

>  <FredScore>  (150) 
-8.533907

>  <CG3:Steric>  (150) 
-8.641353

>  <CG3:LigDesolvHB>  (150) 
-3.177466

>  <ID>  (150) 
5

>  <Unaligned Pharm. Score>  (150) 
-1.0

>  <CG3:ProDesolv>  (150) 
1.838544

>  <IC50>  (150) 
3840

>  <COVALENT_DIST>  (150) 
4.96

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -0.0632   19.9007   -6.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   19.9195   -6.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   19.1715   -6.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   18.2472   -5.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   17.5105   -5.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   16.5879   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   15.8290   -3.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   16.5032   -3.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   15.7736   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   14.4336   -3.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   13.8220   -3.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   12.4678   -3.5129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   12.2015   -3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   13.4030   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   14.4361   -3.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   13.5152   -4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   11.1823   -4.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   11.7726   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   16.3436   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   16.4020   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   17.1387   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   18.0613   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758   18.6301   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   16.9939   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   15.6865   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   17.6587   -5.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   19.3226   -6.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   20.8005   -7.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   21.2846   -8.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   21.0378   -7.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   21.9274   -8.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   21.0466   -8.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (151) 
1

>  <AlignmentState>  (151) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (151) 
3.023668

>  <CG3:Clash>  (151) 
0.231007

>  <Binding Affinity Score>  (151) 
-22.52

>  <CG4:HB>  (151) 
-2.59402

>  <FredScore>  (151) 
-12.499609

>  <CG3:Steric>  (151) 
-11.310507

>  <CG3:LigDesolvHB>  (151) 
-3.24396

>  <ID>  (151) 
6

>  <Unaligned Pharm. Score>  (151) 
46.5

>  <CG3:ProDesolv>  (151) 
1.394202

>  <IC50>  (151) 
29

>  <COVALENT_DIST>  (151) 
1.95

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.3403   19.9114   -6.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   19.9303   -6.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   19.1823   -6.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   18.2579   -5.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   17.5213   -4.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   16.5986   -3.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   15.8398   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   16.5139   -3.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   15.7843   -2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   14.4443   -2.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   13.8328   -3.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   12.4785   -3.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   12.2123   -3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   13.4138   -3.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   14.4468   -3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   13.5260   -4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   11.1930   -3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   11.7833   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   16.3544   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   16.4127   -3.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   17.1494   -3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   18.0720   -4.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   18.6408   -4.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   17.0047   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   15.6972   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   17.6694   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   19.3333   -6.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   20.8113   -7.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   21.2954   -7.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   21.0485   -7.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   21.9381   -8.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   21.0573   -8.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (152) 
2

>  <AlignmentState>  (152) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (152) 
3.120861

>  <CG3:Clash>  (152) 
0.310894

>  <Binding Affinity Score>  (152) 
-27.07

>  <CG4:HB>  (152) 
-3.011464

>  <FredScore>  (152) 
-12.383808

>  <CG3:Steric>  (152) 
-11.024643

>  <CG3:LigDesolvHB>  (152) 
-3.523602

>  <ID>  (152) 
6

>  <Unaligned Pharm. Score>  (152) 
46.78

>  <CG3:ProDesolv>  (152) 
1.744146

>  <IC50>  (152) 
29

>  <COVALENT_DIST>  (152) 
1.61

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.7173   19.5089   -6.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   19.4932   -7.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   18.7686   -6.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   17.9120   -5.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   17.2718   -5.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   16.4169   -4.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   15.7573   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   16.5237   -3.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   15.8868   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   14.5613   -3.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   13.8555   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   12.4888   -3.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   12.1155   -3.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   13.2602   -4.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   14.3685   -3.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   13.2861   -4.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   11.0702   -3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   11.8538   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   16.5293   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   16.2023   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   16.8425   -3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   17.6973   -4.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   18.1912   -5.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   16.6754   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   15.5387   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   17.4419   -5.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   18.8822   -7.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   20.2976   -8.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   21.0583   -8.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   21.0945   -8.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   21.6560   -9.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   20.2606   -8.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (153) 
3

>  <CG3:LigDesolv>  (153) 
3.112873

>  <CG3:Clash>  (153) 
0.254485

>  <Binding Affinity Score>  (153) 
-25.23

>  <CG4:HB>  (153) 
-2.74897

>  <FredScore>  (153) 
-12.007579

>  <CG3:Steric>  (153) 
-10.767408

>  <CG3:LigDesolvHB>  (153) 
-3.425586

>  <ID>  (153) 
6

>  <Unaligned Pharm. Score>  (153) 
37.62

>  <CG3:ProDesolv>  (153) 
1.567028

>  <IC50>  (153) 
29

>  <COVALENT_DIST>  (153) 
3.53

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.0410   19.2759   -7.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   19.8023   -7.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   19.5315   -6.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   18.6121   -5.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   17.8271   -4.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   16.9095   -3.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   16.1009   -3.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   16.7267   -3.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   15.9506   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   14.6052   -3.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   14.0430   -3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   12.6974   -3.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   12.4864   -3.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   13.7151   -3.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   14.7080   -3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   13.8715   -4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   11.4822   -3.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   11.9723   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   16.4826   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   16.7769   -3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   17.5619   -3.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   18.4795   -4.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   19.0863   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   17.4587   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   16.0660   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   17.9337   -5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   20.0774   -6.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   20.8589   -8.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   21.2565   -9.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   20.8094   -9.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   22.0211   -9.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   21.3055   -8.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (154) 
4

>  <CG3:LigDesolv>  (154) 
3.319973

>  <CG3:Clash>  (154) 
0.312591

>  <Binding Affinity Score>  (154) 
-22.82

>  <CG4:HB>  (154) 
-2.380813

>  <FredScore>  (154) 
-11.777085

>  <CG3:Steric>  (154) 
-11.200915

>  <CG3:LigDesolvHB>  (154) 
-3.561203

>  <ID>  (154) 
6

>  <Unaligned Pharm. Score>  (154) 
36.98

>  <CG3:ProDesolv>  (154) 
1.733283

>  <IC50>  (154) 
29

>  <COVALENT_DIST>  (154) 
1.18

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -0.1360   19.7326   -6.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   19.9719   -6.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   19.1877   -6.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   17.9718   -5.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   17.3987   -5.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   16.1839   -4.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   15.5936   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   16.4176   -3.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   15.8455   -3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   14.5361   -3.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   13.7711   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   12.4027   -3.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   11.9602   -3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   13.0614   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   14.2143   -3.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   13.0298   -4.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   10.9026   -3.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   11.8109   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   16.5330   -3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   15.5422   -4.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   16.1153   -4.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   17.3301   -5.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   17.7674   -5.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   15.6157   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   14.5948   -3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   17.9029   -5.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   19.5534   -6.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   21.2070   -7.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   22.3243   -7.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   22.3378   -6.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   23.2403   -7.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   21.1927   -7.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (155) 
5

>  <CG3:LigDesolv>  (155) 
3.155771

>  <CG3:Clash>  (155) 
0.231144

>  <Binding Affinity Score>  (155) 
-24.01

>  <CG4:HB>  (155) 
-2.732808

>  <FredScore>  (155) 
-11.64608

>  <CG3:Steric>  (155) 
-10.639794

>  <CG3:LigDesolvHB>  (155) 
-3.50982

>  <ID>  (155) 
6

>  <Unaligned Pharm. Score>  (155) 
37.74

>  <CG3:ProDesolv>  (155) 
1.849426

>  <IC50>  (155) 
29

>  <COVALENT_DIST>  (155) 
1.18

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.6439   19.6078   -6.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   19.6266   -6.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   18.8786   -6.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   17.9543   -5.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   17.2176   -5.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   16.2950   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   15.5361   -3.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   16.2103   -3.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   15.4807   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   14.1407   -3.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   13.5291   -3.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   12.1749   -3.5129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   11.9086   -3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   13.1101   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   14.1432   -3.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   13.2223   -4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   10.8894   -4.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   11.4797   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   16.0507   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   16.1091   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   16.8458   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   17.7684   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   18.3372   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   16.7010   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   15.3936   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   17.3658   -5.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   19.0297   -6.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   20.5076   -7.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   20.9917   -8.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   20.7449   -7.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   21.6345   -8.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   20.7537   -8.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (156) 
6

>  <CG3:LigDesolv>  (156) 
3.309319

>  <CG3:Clash>  (156) 
0.440422

>  <Binding Affinity Score>  (156) 
-25.84

>  <CG4:HB>  (156) 
-2.918273

>  <FredScore>  (156) 
-11.631412

>  <CG3:Steric>  (156) 
-11.102055

>  <CG3:LigDesolvHB>  (156) 
-3.368151

>  <ID>  (156) 
6

>  <Unaligned Pharm. Score>  (156) 
-1.0

>  <CG3:ProDesolv>  (156) 
2.007326

>  <IC50>  (156) 
29

>  <COVALENT_DIST>  (156) 
1.59

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.2006   19.8214   -5.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   20.1198   -6.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   19.3476   -5.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   18.0796   -5.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   17.4320   -4.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   16.1651   -4.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   15.4981   -3.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   16.2574   -3.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   15.6136   -3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   14.2872   -3.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   13.5886   -3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   12.2229   -3.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   11.8578   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   13.0066   -4.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   14.1091   -3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   13.0391   -4.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   10.8145   -4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   11.5835   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   16.2505   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   15.5458   -4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   16.1934   -4.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   17.4603   -5.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   17.9555   -5.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   15.7112   -4.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   14.5585   -3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   17.9191   -4.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   19.7671   -6.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   21.4252   -6.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   22.5050   -6.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   22.4364   -5.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   23.4697   -6.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   21.4930   -7.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (157) 
7

>  <AlignmentState>  (157) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (157) 
3.17399

>  <CG3:Clash>  (157) 
0.252242

>  <Binding Affinity Score>  (157) 
-24.62

>  <CG4:HB>  (157) 
-2.848781

>  <FredScore>  (157) 
-11.444476

>  <CG3:Steric>  (157) 
-10.700638

>  <CG3:LigDesolvHB>  (157) 
-3.44593

>  <ID>  (157) 
6

>  <Unaligned Pharm. Score>  (157) 
47.19

>  <CG3:ProDesolv>  (157) 
2.12464

>  <IC50>  (157) 
29

>  <COVALENT_DIST>  (157) 
1.48

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.2536   19.7108   -6.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   19.7216   -6.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   18.7411   -6.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   17.5458   -5.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   17.0026   -5.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   15.8084   -4.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   15.2488   -4.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   16.0960   -3.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   15.5527   -3.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   14.2526   -3.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   13.4635   -3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   12.0967   -3.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   11.6253   -3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   12.7060   -4.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   13.8760   -3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   12.6498   -4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   10.5643   -3.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   11.5245   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   16.2583   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   15.1575   -4.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   15.7007   -4.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   16.8949   -5.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   17.3089   -5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   15.1939   -4.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   14.2259   -3.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   17.5139   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   18.9253   -7.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   20.8558   -7.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   21.8918   -7.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   21.9127   -7.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   22.7334   -8.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   20.8340   -7.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (158) 
8

>  <CG3:LigDesolv>  (158) 
3.196863

>  <CG3:Clash>  (158) 
0.295631

>  <Binding Affinity Score>  (158) 
-25.34

>  <CG4:HB>  (158) 
-2.843069

>  <FredScore>  (158) 
-11.418993

>  <CG3:Steric>  (158) 
-10.318461

>  <CG3:LigDesolvHB>  (158) 
-3.444568

>  <ID>  (158) 
6

>  <Unaligned Pharm. Score>  (158) 
-1.0

>  <CG3:ProDesolv>  (158) 
1.694611

>  <IC50>  (158) 
29

>  <COVALENT_DIST>  (158) 
2.74

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -0.1756   19.6110   -6.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   19.8503   -6.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   19.0661   -6.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   17.8502   -5.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   17.2771   -4.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   16.0624   -4.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   15.4721   -3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   16.2960   -3.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   15.7239   -3.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   14.4146   -3.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   13.6495   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.2811   -3.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   11.8386   -3.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   12.9398   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   14.0927   -3.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   12.9083   -4.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   10.7810   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   11.6893   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   16.4114   -3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   15.4207   -3.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   15.9938   -4.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   17.2085   -5.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   17.6458   -5.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   15.4942   -4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   14.4733   -3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   17.7814   -5.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   19.4318   -6.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   21.0854   -7.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   22.2027   -7.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   22.2163   -6.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   23.1187   -7.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   21.0711   -7.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (159) 
9

>  <CG3:LigDesolv>  (159) 
3.175562

>  <CG3:Clash>  (159) 
0.268592

>  <Binding Affinity Score>  (159) 
-24.7

>  <CG4:HB>  (159) 
-2.726843

>  <FredScore>  (159) 
-11.386074

>  <CG3:Steric>  (159) 
-10.379834

>  <CG3:LigDesolvHB>  (159) 
-3.53335

>  <ID>  (159) 
6

>  <Unaligned Pharm. Score>  (159) 
37.86

>  <CG3:ProDesolv>  (159) 
1.809799

>  <IC50>  (159) 
29

>  <COVALENT_DIST>  (159) 
1.31

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -6.2406   17.1962   -4.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   16.4390   -5.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802   16.1601   -5.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   16.6757   -4.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   15.9122   -4.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   16.4293   -3.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   15.6430   -3.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   16.2905   -3.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   15.5352   -3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   14.1923   -3.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   13.6081   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   12.2586   -3.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   12.0229   -3.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   13.2393   -3.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   14.2502   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   13.3759   -3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   11.0120   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   11.5470   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   16.0843   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   17.7097   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   18.4732   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   17.9562   -4.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   18.5606   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   19.4702   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   18.1268   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   14.9132   -4.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   15.4937   -6.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   15.6822   -6.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   15.3166   -5.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343   15.5706   -4.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4777   14.7662   -6.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   15.4284   -7.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (160) 
10

>  <CG3:LigDesolv>  (160) 
3.514083

>  <CG3:Clash>  (160) 
0.442844

>  <Binding Affinity Score>  (160) 
-25.64

>  <CG4:HB>  (160) 
-2.541902

>  <FredScore>  (160) 
-11.253088

>  <CG3:Steric>  (160) 
-10.702766

>  <CG3:LigDesolvHB>  (160) 
-3.541138

>  <ID>  (160) 
6

>  <Unaligned Pharm. Score>  (160) 
37.55

>  <CG3:ProDesolv>  (160) 
1.575792

>  <IC50>  (160) 
29

>  <COVALENT_DIST>  (160) 
9.53

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.3146   19.7462   -5.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   19.8715   -4.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   18.9260   -4.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   17.6436   -4.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   17.0801   -4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   15.7973   -4.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   15.2173   -4.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   16.0466   -3.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   15.4842   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   14.1800   -3.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   13.4092   -3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   12.0438   -3.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   11.5935   -3.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   12.6865   -4.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   13.8424   -3.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   12.6476   -4.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   10.5368   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   11.4590   -3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   16.1758   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   15.0781   -5.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   15.6416   -5.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   16.9244   -5.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   17.3528   -5.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   15.0816   -6.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   14.0775   -5.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   17.6453   -3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   19.2125   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   21.1289   -4.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   22.1525   -4.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272   22.0728   -5.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   23.0812   -3.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   21.2079   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (161) 
11

>  <CG3:LigDesolv>  (161) 
3.288472

>  <CG3:Clash>  (161) 
0.395027

>  <Binding Affinity Score>  (161) 
-28.7

>  <CG4:HB>  (161) 
-2.776035

>  <FredScore>  (161) 
-11.057716

>  <CG3:Steric>  (161) 
-10.229652

>  <CG3:LigDesolvHB>  (161) 
-3.669715

>  <ID>  (161) 
6

>  <Unaligned Pharm. Score>  (161) 
-1.0

>  <CG3:ProDesolv>  (161) 
1.934187

>  <IC50>  (161) 
29

>  <COVALENT_DIST>  (161) 
5.33

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.0542   17.6985   -6.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   16.9609   -5.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   16.6435   -4.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   17.0900   -4.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   16.2796   -4.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   16.7263   -4.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   15.8922   -3.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   16.4923   -3.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   15.6924   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   14.3451   -2.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   13.8090   -3.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   12.4687   -3.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   12.2867   -3.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   13.5290   -4.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   14.5002   -3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   13.7082   -4.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   11.2910   -4.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   11.7284   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   16.2042   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   17.9833   -4.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   18.7936   -5.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   18.3470   -5.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   18.9869   -5.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   19.7723   -5.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   18.3459   -4.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   15.2996   -3.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   16.0030   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   16.2765   -5.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2714   15.9398   -6.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   16.1638   -7.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014   15.4419   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   16.0533   -4.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (162) 
12

>  <CG3:LigDesolv>  (162) 
3.461164

>  <CG3:Clash>  (162) 
0.284581

>  <Binding Affinity Score>  (162) 
-26.22

>  <CG4:HB>  (162) 
-2.547213

>  <FredScore>  (162) 
-11.028892

>  <CG3:Steric>  (162) 
-10.934011

>  <CG3:LigDesolvHB>  (162) 
-3.050767

>  <ID>  (162) 
6

>  <Unaligned Pharm. Score>  (162) 
37.2

>  <CG3:ProDesolv>  (162) 
1.757354

>  <IC50>  (162) 
29

>  <COVALENT_DIST>  (162) 
8.95

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.0410   18.9168   -7.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   19.4431   -7.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   19.1723   -6.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   18.2530   -5.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   17.4680   -5.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   16.5503   -4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   15.7417   -3.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   16.3675   -3.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   15.5914   -3.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   14.2461   -3.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   13.6839   -3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   12.3382   -3.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   12.1272   -4.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   13.3560   -4.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   14.3489   -3.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   13.5123   -4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   11.1230   -4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   11.6132   -3.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   16.1234   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   16.4177   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   17.2028   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   18.1204   -4.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   18.7271   -4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   17.0996   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   15.7069   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   17.5746   -5.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   19.7182   -6.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   20.4998   -8.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   20.8973   -9.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   20.4503   -9.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   21.6620  -10.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   20.9464   -8.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (163) 
13

>  <CG3:LigDesolv>  (163) 
3.36549

>  <CG3:Clash>  (163) 
0.339991

>  <Binding Affinity Score>  (163) 
-23.69

>  <CG4:HB>  (163) 
-2.39351

>  <FredScore>  (163) 
-10.840783

>  <CG3:Steric>  (163) 
-11.06488

>  <CG3:LigDesolvHB>  (163) 
-2.934508

>  <ID>  (163) 
6

>  <Unaligned Pharm. Score>  (163) 
37.96

>  <CG3:ProDesolv>  (163) 
1.846634

>  <IC50>  (163) 
29

>  <COVALENT_DIST>  (163) 
1.62

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.1793   17.7722   -6.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   16.9981   -5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   16.6133   -4.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   17.0193   -4.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   16.1583   -4.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   16.5645   -4.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   15.6783   -3.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   16.2224   -3.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   15.3739   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   14.0258   -3.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   13.5465   -3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   12.2207   -3.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   12.1009   -4.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   13.3688   -4.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   14.2917   -4.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   13.5964   -5.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   11.1256   -4.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   11.4502   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   15.8415   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   17.8317   -4.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   18.6927   -5.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   18.2865   -5.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   18.9657   -5.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   19.6793   -5.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   18.1633   -4.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   15.1704   -4.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   15.9503   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5585   16.3391   -5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4586   16.0683   -6.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   16.3277   -7.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4084   15.5906   -6.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651   16.0804   -4.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (164) 
14

>  <CG3:LigDesolv>  (164) 
3.421756

>  <CG3:Clash>  (164) 
0.228724

>  <Binding Affinity Score>  (164) 
-25.53

>  <CG4:HB>  (164) 
-2.261203

>  <FredScore>  (164) 
-10.303144

>  <CG3:Steric>  (164) 
-11.096652

>  <CG3:LigDesolvHB>  (164) 
-2.303803

>  <ID>  (164) 
6

>  <Unaligned Pharm. Score>  (164) 
38.08

>  <CG3:ProDesolv>  (164) 
1.708036

>  <IC50>  (164) 
29

>  <COVALENT_DIST>  (164) 
8.94

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.2899   17.8481   -7.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   18.0578   -8.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   17.3183   -7.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   16.1903   -6.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   15.9420   -6.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   14.8148   -5.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   14.5589   -4.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   15.6179   -4.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   15.3593   -3.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   14.1661   -3.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   13.1564   -3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   11.8251   -3.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   11.0817   -4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   11.9496   -4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   13.2677   -4.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   11.6574   -5.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   10.0027   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   11.4491   -2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   16.2291   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   13.9360   -5.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   14.1844   -5.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   15.3115   -6.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   15.4949   -7.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   13.5001   -5.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   13.0530   -4.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   16.6304   -6.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   17.6476   -8.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   19.1991   -8.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   20.0232   -9.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354   19.8650   -9.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   20.8625  -10.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   19.3563   -9.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (165) 
15

>  <CG3:LigDesolv>  (165) 
3.029913

>  <CG3:Clash>  (165) 
0.394136

>  <Binding Affinity Score>  (165) 
-17.35

>  <CG4:HB>  (165) 
-2.568154

>  <FredScore>  (165) 
-10.301913

>  <CG3:Steric>  (165) 
-10.370831

>  <CG3:LigDesolvHB>  (165) 
-2.651769

>  <ID>  (165) 
6

>  <Unaligned Pharm. Score>  (165) 
-1.0

>  <CG3:ProDesolv>  (165) 
1.864793

>  <IC50>  (165) 
29

>  <COVALENT_DIST>  (165) 
4.63

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.4234   18.9134   -6.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   18.8977   -7.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   18.1731   -6.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   17.3165   -5.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   16.6763   -5.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   15.8214   -4.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   15.1619   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   15.9282   -3.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   15.2913   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   13.9658   -3.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   13.2600   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   11.8933   -3.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   11.5201   -3.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   12.6647   -4.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   13.7730   -3.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   12.6906   -4.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   10.4747   -3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   11.2583   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   15.9338   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   15.6068   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   16.2470   -3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   17.1018   -4.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   17.5957   -5.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   16.0799   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   14.9432   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   16.8465   -5.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   18.2867   -7.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   19.7022   -8.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   20.4628   -8.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   20.4990   -8.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   21.0605   -9.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   19.6651   -8.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (166) 
16

>  <CG3:LigDesolv>  (166) 
3.03279

>  <CG3:Clash>  (166) 
0.492712

>  <Binding Affinity Score>  (166) 
-23.47

>  <CG4:HB>  (166) 
-2.704135

>  <FredScore>  (166) 
-10.250866

>  <CG3:Steric>  (166) 
-9.691575

>  <CG3:LigDesolvHB>  (166) 
-3.238816

>  <ID>  (166) 
6

>  <Unaligned Pharm. Score>  (166) 
-1.0

>  <CG3:ProDesolv>  (166) 
1.858159

>  <IC50>  (166) 
29

>  <COVALENT_DIST>  (166) 
3.54

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.5849   16.4890   -6.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   16.3755   -7.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   16.3914   -7.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   16.5387   -5.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   15.9436   -5.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   16.0930   -4.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   15.4798   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   16.2803   -3.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   15.6869   -3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   14.3763   -3.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   13.6351   -3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   12.2720   -3.7283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   11.8558   -4.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   12.9689   -4.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   14.1018   -3.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   12.9581   -4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   10.8061   -4.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.6668   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   16.3559   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   16.8373   -3.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   17.4324   -3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   17.2831   -4.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   17.7521   -5.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   18.0120   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   16.9627   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   15.3632   -6.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   16.2809   -7.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   16.1957   -9.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   15.1045   -9.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   14.3399   -9.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   14.9395  -10.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   16.9606   -9.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (167) 
17

>  <CG3:LigDesolv>  (167) 
3.622081

>  <CG3:Clash>  (167) 
0.456462

>  <Binding Affinity Score>  (167) 
-30.01

>  <CG4:HB>  (167) 
-2.768424

>  <FredScore>  (167) 
-10.080923

>  <CG3:Steric>  (167) 
-10.089087

>  <CG3:LigDesolvHB>  (167) 
-3.322669

>  <ID>  (167) 
6

>  <Unaligned Pharm. Score>  (167) 
37.63

>  <CG3:ProDesolv>  (167) 
2.020714

>  <IC50>  (167) 
29

>  <COVALENT_DIST>  (167) 
7.59

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.1162   18.9758   -5.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   19.1646   -6.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   18.3186   -6.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   17.0854   -5.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   16.6691   -5.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   15.4367   -4.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   15.0079   -3.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   15.9545   -3.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   15.5337   -3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   14.2723   -3.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   13.3803   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   12.0202   -3.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   11.4251   -3.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   12.4188   -4.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   13.6621   -3.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   12.2577   -4.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   10.3491   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   11.5311   -3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   16.3167   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   14.6206   -4.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   15.0369   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   16.2692   -5.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   16.5833   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   14.4015   -4.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   13.6572   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   17.3092   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   18.6472   -6.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   20.3980   -6.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   21.3301   -7.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048   21.1931   -6.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   22.2386   -7.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   20.5341   -7.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (168) 
18

>  <CG3:LigDesolv>  (168) 
3.513093

>  <CG3:Clash>  (168) 
0.344168

>  <Binding Affinity Score>  (168) 
-23.79

>  <CG4:HB>  (168) 
-2.538283

>  <FredScore>  (168) 
-10.069466

>  <CG3:Steric>  (168) 
-9.707342

>  <CG3:LigDesolvHB>  (168) 
-3.208306

>  <ID>  (168) 
6

>  <Unaligned Pharm. Score>  (168) 
-1.0

>  <CG3:ProDesolv>  (168) 
1.527204

>  <IC50>  (168) 
29

>  <COVALENT_DIST>  (168) 
4.03

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.0598   13.9907   -5.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   14.9583   -5.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   16.2999   -5.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   16.8304   -5.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   16.0663   -4.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   16.5970   -4.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   15.8106   -4.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   16.4558   -3.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   15.7004   -3.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   14.3593   -3.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   13.7772   -3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   12.4299   -3.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   12.1960   -4.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   13.4114   -4.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   14.4198   -4.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   13.5490   -5.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   11.1869   -4.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   11.7185   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   16.2476   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   17.8918   -5.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   18.6558   -5.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   18.1252   -5.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   18.7297   -5.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   19.6639   -5.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   18.3199   -5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   15.0566   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   16.9762   -4.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   14.8005   -5.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401   13.5919   -5.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126   12.7149   -5.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9134   13.4385   -5.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9092   15.6777   -5.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (169) 
19

>  <CG3:LigDesolv>  (169) 
3.076153

>  <CG3:Clash>  (169) 
0.406635

>  <Binding Affinity Score>  (169) 
-28.72

>  <CG4:HB>  (169) 
-2.425704

>  <FredScore>  (169) 
-10.03333

>  <CG3:Steric>  (169) 
-9.755926

>  <CG3:LigDesolvHB>  (169) 
-2.959949

>  <ID>  (169) 
6

>  <Unaligned Pharm. Score>  (169) 
37.64

>  <CG3:ProDesolv>  (169) 
1.625462

>  <IC50>  (169) 
29

>  <COVALENT_DIST>  (169) 
10.23

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.8796   19.9360   -5.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   20.0096   -6.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   19.0022   -6.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   17.7037   -5.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   17.0520   -5.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   15.7544   -4.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   15.0832   -4.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   15.8345   -3.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   15.1868   -3.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   13.8635   -2.9973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   13.1728   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   11.8120   -3.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   11.4546   -4.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   12.6036   -4.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   13.6981   -4.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   12.6413   -5.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   10.4160   -4.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   11.1708   -3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   15.8174   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   15.1086   -4.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   15.7603   -5.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   17.0578   -5.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   17.5558   -6.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   15.2574   -5.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   14.0972   -4.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   17.5598   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   19.2506   -6.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   21.2638   -6.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   22.3416   -7.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   22.3090   -6.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   23.2699   -7.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   21.2956   -7.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (170) 
20

>  <CG3:LigDesolv>  (170) 
3.015172

>  <CG3:Clash>  (170) 
0.279904

>  <Binding Affinity Score>  (170) 
-20.89

>  <CG4:HB>  (170) 
-2.552269

>  <FredScore>  (170) 
-9.952499

>  <CG3:Steric>  (170) 
-9.846745

>  <CG3:LigDesolvHB>  (170) 
-2.699132

>  <ID>  (170) 
6

>  <Unaligned Pharm. Score>  (170) 
-1.0

>  <CG3:ProDesolv>  (170) 
1.850573

>  <IC50>  (170) 
29

>  <COVALENT_DIST>  (170) 
2.28

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.3239   18.4375   -6.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   18.5491   -6.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   17.9222   -6.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   17.0406   -5.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   16.5117   -5.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   15.6317   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   15.0868   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   15.9462   -3.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   15.4167   -3.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   14.1199   -3.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   13.3182   -3.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   11.9510   -3.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   11.4648   -3.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   12.5364   -4.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   13.7159   -3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   12.4680   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   10.4010   -4.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   11.3880   -3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   16.1319   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   15.2805   -3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   15.8094   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   16.6894   -4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   17.0956   -4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   15.5359   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   14.5956   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   16.7883   -5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   18.1387   -6.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   19.4225   -7.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   20.1070   -8.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632   20.0303   -7.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911   20.7512   -9.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   19.4983   -8.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (171) 
21

>  <CG3:LigDesolv>  (171) 
3.199121

>  <CG3:Clash>  (171) 
0.414086

>  <Binding Affinity Score>  (171) 
-25.05

>  <CG4:HB>  (171) 
-2.542063

>  <FredScore>  (171) 
-9.814068

>  <CG3:Steric>  (171) 
-9.496186

>  <CG3:LigDesolvHB>  (171) 
-2.984072

>  <ID>  (171) 
6

>  <Unaligned Pharm. Score>  (171) 
-1.0

>  <CG3:ProDesolv>  (171) 
1.595046

>  <IC50>  (171) 
29

>  <COVALENT_DIST>  (171) 
4.62

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.8447   18.4402   -7.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   18.5745   -7.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   17.9270   -7.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   16.9949   -6.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   16.4524   -5.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   15.5218   -4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   14.9629   -4.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   15.8065   -3.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   15.2638   -3.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   13.9675   -3.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   13.1818   -3.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   11.8194   -3.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   11.3505   -4.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   12.4286   -4.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   13.5942   -4.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   12.3735   -4.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   10.2929   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   11.2483   -3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   15.9664   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   15.1338   -3.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   15.6763   -4.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   16.6068   -5.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   17.0233   -5.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   15.3742   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   14.4093   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   16.7579   -6.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   18.1687   -7.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   19.5037   -8.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   20.2148   -9.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777   20.1190   -9.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   20.8995  -10.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   19.5985   -8.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (172) 
22

>  <CG3:LigDesolv>  (172) 
2.898273

>  <CG3:Clash>  (172) 
0.465719

>  <Binding Affinity Score>  (172) 
-24.83

>  <CG4:HB>  (172) 
-2.674352

>  <FredScore>  (172) 
-9.811672

>  <CG3:Steric>  (172) 
-9.111964

>  <CG3:LigDesolvHB>  (172) 
-3.083538

>  <ID>  (172) 
6

>  <Unaligned Pharm. Score>  (172) 
37.66

>  <CG3:ProDesolv>  (172) 
1.694192

>  <IC50>  (172) 
29

>  <COVALENT_DIST>  (172) 
3.96

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.0994   18.0731   -6.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   17.2739   -7.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   16.6926   -6.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   16.8904   -5.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   16.2210   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   16.4208   -4.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   15.7313   -3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   16.4710   -3.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   15.8061   -2.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   14.4751   -2.9208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   13.7966   -3.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   12.4323   -3.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   12.0904   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   13.2529   -3.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   14.3400   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   13.3045   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   11.0519   -3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   11.7789   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   16.4277   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   17.2900   -3.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   17.9594   -3.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   17.7595   -4.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   18.2872   -5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   18.6361   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   17.4561   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   15.5433   -6.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   16.0402   -7.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   16.8027   -8.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   17.2456   -9.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516   17.9544   -9.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895   16.9257  -10.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   16.0939   -9.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (173) 
23

>  <CG3:LigDesolv>  (173) 
3.202733

>  <CG3:Clash>  (173) 
0.465211

>  <Binding Affinity Score>  (173) 
-28.93

>  <CG4:HB>  (173) 
-2.778394

>  <FredScore>  (173) 
-9.781793

>  <CG3:Steric>  (173) 
-9.199383

>  <CG3:LigDesolvHB>  (173) 
-3.507591

>  <ID>  (173) 
6

>  <Unaligned Pharm. Score>  (173) 
37.39

>  <CG3:ProDesolv>  (173) 
2.035631

>  <IC50>  (173) 
29

>  <COVALENT_DIST>  (173) 
6.88

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.6646   12.5584   -5.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   13.3361   -5.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   14.7257   -6.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   15.5279   -5.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   15.0100   -5.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   15.8134   -4.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   15.2799   -4.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   16.1289   -4.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   15.6104   -3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   14.3341   -3.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   13.5418   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   12.1954   -3.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   11.7136   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   12.7667   -3.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   13.9303   -3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   12.6968   -3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   10.6656   -3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   11.6429   -3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   16.3167   -3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   17.1346   -4.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   17.6526   -4.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   16.8492   -5.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   17.2640   -5.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   18.6813   -4.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   17.7734   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   13.9781   -5.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   15.2138   -6.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   12.8537   -6.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   11.5541   -6.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   10.8399   -6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033   11.1669   -7.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   13.5682   -7.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (174) 
24

>  <CG3:LigDesolv>  (174) 
3.683708

>  <CG3:Clash>  (174) 
0.511163

>  <Binding Affinity Score>  (174) 
-27.3

>  <CG4:HB>  (174) 
-2.549605

>  <FredScore>  (174) 
-9.624174

>  <CG3:Steric>  (174) 
-10.276766

>  <CG3:LigDesolvHB>  (174) 
-3.2753

>  <ID>  (174) 
6

>  <Unaligned Pharm. Score>  (174) 
-1.0

>  <CG3:ProDesolv>  (174) 
2.282626

>  <IC50>  (174) 
29

>  <COVALENT_DIST>  (174) 
11.1

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.8960   17.8577   -6.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   17.0585   -7.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   16.4771   -6.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   16.6750   -5.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   16.0056   -5.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   16.2054   -4.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   15.5158   -3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   16.2556   -3.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   15.5906   -2.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   14.2597   -2.9208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   13.5811   -3.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   12.2168   -3.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   11.8750   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   13.0375   -3.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   14.1245   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   13.0890   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   10.8364   -3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   11.5635   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   16.2122   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   17.0745   -3.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   17.7439   -3.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   17.5441   -4.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   18.0718   -5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   18.4206   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   17.2406   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   15.3279   -6.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   15.8247   -7.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   16.5872   -8.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663   17.0301   -9.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482   17.7389   -9.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   16.7102  -10.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   15.8784   -9.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (175) 
25

>  <CG3:LigDesolv>  (175) 
3.203877

>  <CG3:Clash>  (175) 
0.532645

>  <Binding Affinity Score>  (175) 
-28.49

>  <CG4:HB>  (175) 
-2.725312

>  <FredScore>  (175) 
-9.569847

>  <CG3:Steric>  (175) 
-9.311272

>  <CG3:LigDesolvHB>  (175) 
-3.45762

>  <ID>  (175) 
6

>  <Unaligned Pharm. Score>  (175) 
-1.0

>  <CG3:ProDesolv>  (175) 
2.187836

>  <IC50>  (175) 
29

>  <COVALENT_DIST>  (175) 
6.91

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.8723   18.9986   -4.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   19.0432   -4.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   18.0014   -5.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   16.6941   -5.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   16.2938   -5.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   14.9861   -5.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   14.5741   -4.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   15.5038   -4.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   15.0992   -3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   13.8692   -3.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   12.9926   -3.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   11.6645   -3.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   11.0771   -3.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   12.0429   -4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   13.2611   -4.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   11.8802   -4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   10.0255   -3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   11.1911   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   15.8680   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   14.0788   -5.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   14.4791   -6.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   15.7868   -6.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   16.0870   -6.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   13.7727   -7.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   13.0563   -6.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   17.0056   -4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   18.2285   -6.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   20.2953   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   21.4916   -4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   21.5575   -4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   22.4224   -4.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   20.2285   -5.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (176) 
26

>  <CG3:LigDesolv>  (176) 
3.002619

>  <CG3:Clash>  (176) 
0.485607

>  <Binding Affinity Score>  (176) 
-24.55

>  <CG4:HB>  (176) 
-2.340487

>  <FredScore>  (176) 
-9.529139

>  <CG3:Steric>  (176) 
-9.095762

>  <CG3:LigDesolvHB>  (176) 
-3.108472

>  <ID>  (176) 
6

>  <Unaligned Pharm. Score>  (176) 
-1.0

>  <CG3:ProDesolv>  (176) 
1.527358

>  <IC50>  (176) 
29

>  <COVALENT_DIST>  (176) 
4.43

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.7990   12.9288   -4.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   13.7065   -5.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   15.0961   -5.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   15.8983   -4.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   15.3803   -4.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   16.1837   -4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   15.6503   -3.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   16.4993   -3.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   15.9807   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   14.7044   -3.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   13.9122   -3.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   12.5658   -2.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   12.0840   -3.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   13.1371   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   14.3007   -3.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   13.0671   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   11.0360   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   12.0132   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   16.6871   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   17.5050   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   18.0229   -4.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   17.2196   -4.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   17.6344   -4.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   19.0517   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   18.1438   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   14.3484   -4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   15.5842   -6.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   13.2241   -6.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   11.9244   -6.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   11.2103   -5.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   11.5373   -6.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859   13.9386   -6.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (177) 
27

>  <CG3:LigDesolv>  (177) 
3.495419

>  <CG3:Clash>  (177) 
0.543912

>  <Binding Affinity Score>  (177) 
-27.06

>  <CG4:HB>  (177) 
-2.507446

>  <FredScore>  (177) 
-9.518252

>  <CG3:Steric>  (177) 
-9.790454

>  <CG3:LigDesolvHB>  (177) 
-3.160238

>  <ID>  (177) 
6

>  <Unaligned Pharm. Score>  (177) 
36.28

>  <CG3:ProDesolv>  (177) 
1.900553

>  <IC50>  (177) 
29

>  <COVALENT_DIST>  (177) 
10.89

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -2.8976   20.4307   -7.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   20.5748   -5.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   19.5842   -5.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   18.2266   -5.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   17.5166   -4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   16.1590   -5.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   15.4282   -4.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   16.0969   -4.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   15.3939   -3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   14.0860   -3.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   13.4783   -3.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   12.1536   -3.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   11.8821   -3.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   13.0499   -4.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   14.0675   -4.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   13.1502   -4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   10.8834   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   11.4807   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   15.9587   -3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   15.5113   -5.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   16.2212   -6.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   17.5789   -6.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   18.1214   -6.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   15.7169   -7.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   14.4538   -6.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   18.0265   -4.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   19.8964   -4.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   21.9100   -5.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   22.9850   -5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   22.8906   -6.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   23.9707   -5.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   22.0035   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (178) 
28

>  <CG3:LigDesolv>  (178) 
4.188571

>  <CG3:Clash>  (178) 
0.299825

>  <Binding Affinity Score>  (178) 
-24.02

>  <CG4:HB>  (178) 
-2.970699

>  <FredScore>  (178) 
-9.044577

>  <CG3:Steric>  (178) 
-8.848032

>  <CG3:LigDesolvHB>  (178) 
-3.717947

>  <ID>  (178) 
6

>  <Unaligned Pharm. Score>  (178) 
38.22

>  <CG3:ProDesolv>  (178) 
2.003705

>  <IC50>  (178) 
29

>  <COVALENT_DIST>  (178) 
3.31

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.4654   17.8526   -5.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684   17.0727   -6.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   16.7036   -6.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   17.1360   -5.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   16.2937   -5.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   16.7276   -4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   15.8602   -3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   16.4242   -3.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   15.5933   -3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   14.2458   -3.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   13.7464   -3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   12.4157   -3.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   12.2738   -3.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   13.5321   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   14.4721   -3.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   13.7424   -4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   11.2914   -3.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   11.6562   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   16.0766   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   18.0038   -3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   18.8461   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   18.4122   -4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   19.0776   -5.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   19.8397   -3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   18.3565   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   15.2984   -5.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   16.0317   -7.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   16.3864   -7.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   16.1028   -7.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295   16.3724   -6.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037   15.6053   -8.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982   16.1170   -8.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (179) 
29

>  <CG3:LigDesolv>  (179) 
3.818327

>  <CG3:Clash>  (179) 
0.427095

>  <Binding Affinity Score>  (179) 
-27.99

>  <CG4:HB>  (179) 
-2.600412

>  <FredScore>  (179) 
-8.813208

>  <CG3:Steric>  (179) 
-9.103285

>  <CG3:LigDesolvHB>  (179) 
-3.230953

>  <ID>  (179) 
6

>  <Unaligned Pharm. Score>  (179) 
37.62

>  <CG3:ProDesolv>  (179) 
1.876022

>  <IC50>  (179) 
29

>  <COVALENT_DIST>  (179) 
8.1

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.1570   19.5251   -4.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   19.6024   -5.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   18.5535   -5.7703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   17.2007   -5.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   16.7549   -5.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   15.4020   -5.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   14.9430   -4.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   15.7957   -4.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   15.3476   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   14.1406   -3.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   13.3409   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   12.0538   -2.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   11.5435   -3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   12.5175   -3.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   13.6611   -4.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   12.4088   -4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   10.5338   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   11.5576   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   16.0550   -3.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   14.4950   -5.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   14.9408   -6.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   16.2937   -6.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   16.6292   -6.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   14.2346   -7.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   13.4375   -5.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   17.4665   -4.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   18.8128   -6.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   20.9092   -5.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   22.0486   -5.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   22.0279   -5.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   23.0164   -5.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   20.9291   -5.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (180) 
30

>  <CG3:LigDesolv>  (180) 
2.968319

>  <CG3:Clash>  (180) 
0.437883

>  <Binding Affinity Score>  (180) 
-23.43

>  <CG4:HB>  (180) 
-2.510782

>  <FredScore>  (180) 
-8.77666

>  <CG3:Steric>  (180) 
-8.295691

>  <CG3:LigDesolvHB>  (180) 
-3.114141

>  <ID>  (180) 
6

>  <Unaligned Pharm. Score>  (180) 
-1.0

>  <CG3:ProDesolv>  (180) 
1.73775

>  <IC50>  (180) 
29

>  <COVALENT_DIST>  (180) 
3.36

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.1570   19.6358   -4.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   19.7131   -5.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   18.6642   -5.8981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   17.3114   -5.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   16.8656   -5.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   15.5127   -5.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   15.0537   -4.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   15.9064   -4.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   15.4583   -3.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   14.2513   -3.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   13.4516   -3.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   12.1645   -3.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   11.6542   -3.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   12.6282   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   13.7718   -4.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   12.5195   -4.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   10.6445   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   11.6683   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   16.1657   -3.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   14.6057   -6.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   15.0515   -6.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   16.4044   -6.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   16.7399   -7.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   14.3453   -7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   13.5482   -6.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   17.5772   -4.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   18.9235   -6.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   21.0199   -5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   22.1593   -5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   22.1386   -5.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   23.1271   -5.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   21.0398   -5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (181) 
31

>  <CG3:LigDesolv>  (181) 
2.959268

>  <CG3:Clash>  (181) 
0.415613

>  <Binding Affinity Score>  (181) 
-23.83

>  <CG4:HB>  (181) 
-2.541362

>  <FredScore>  (181) 
-8.747322

>  <CG3:Steric>  (181) 
-8.127848

>  <CG3:LigDesolvHB>  (181) 
-3.256017

>  <ID>  (181) 
6

>  <Unaligned Pharm. Score>  (181) 
37.53

>  <CG3:ProDesolv>  (181) 
1.803024

>  <IC50>  (181) 
29

>  <COVALENT_DIST>  (181) 
3.25

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.2527   14.2420   -5.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   15.2084   -6.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   16.5491   -6.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   17.0802   -5.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   16.3145   -4.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   16.8470   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   16.0584   -3.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   16.7009   -3.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   15.9436   -2.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   14.6028   -2.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   14.0235   -3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   12.6773   -3.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   12.4463   -3.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   13.6625   -3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   14.6683   -3.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   13.8021   -4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   11.4386   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   11.9647   -2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   16.4886   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   18.1451   -3.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   18.9108   -3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   18.3783   -4.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   18.9847   -5.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   19.9216   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   18.5743   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   15.3016   -5.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   17.2242   -6.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   15.0495   -7.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165   13.8414   -7.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   12.9658   -7.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744   13.6873   -8.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   15.9253   -7.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (182) 
32

>  <CG3:LigDesolv>  (182) 
3.340155

>  <CG3:Clash>  (182) 
0.551914

>  <Binding Affinity Score>  (182) 
-30.16

>  <CG4:HB>  (182) 
-2.659196

>  <FredScore>  (182) 
-8.657784

>  <CG3:Steric>  (182) 
-8.330399

>  <CG3:LigDesolvHB>  (182) 
-3.459669

>  <ID>  (182) 
6

>  <Unaligned Pharm. Score>  (182) 
36.19

>  <CG3:ProDesolv>  (182) 
1.899411

>  <IC50>  (182) 
29

>  <COVALENT_DIST>  (182) 
8.76

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -6.1748   16.9161   -7.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   16.8120   -6.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   16.4402   -5.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   16.1081   -5.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   15.7584   -5.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   15.4250   -5.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   15.0655   -4.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   16.0499   -4.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   15.6942   -3.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   14.4665   -3.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   13.5343   -3.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   12.1933   -3.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   11.5446   -4.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   12.4837   -4.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   13.7486   -4.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   12.2730   -5.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   10.4737   -3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   11.7507   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   16.5061   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   15.4412   -7.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   15.7908   -7.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   16.1243   -7.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   16.3944   -8.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   15.8034   -9.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   15.1843   -7.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   15.7477   -4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   16.4083   -4.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   17.0892   -5.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   16.1375   -4.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989   15.1533   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592   16.3022   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775   18.0732   -5.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (183) 
33

>  <CG3:LigDesolv>  (183) 
3.710035

>  <CG3:Clash>  (183) 
0.37247

>  <Binding Affinity Score>  (183) 
-21.19

>  <CG4:HB>  (183) 
-1.876619

>  <FredScore>  (183) 
-8.567355

>  <CG3:Steric>  (183) 
-10.592921

>  <CG3:LigDesolvHB>  (183) 
-1.771818

>  <ID>  (183) 
6

>  <Unaligned Pharm. Score>  (183) 
37.38

>  <CG3:ProDesolv>  (183) 
1.591499

>  <IC50>  (183) 
29

>  <COVALENT_DIST>  (183) 
9.28

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.6970   17.8713   -4.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   17.5362   -4.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   16.5852   -5.7638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   15.8146   -6.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   15.4452   -5.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   14.6734   -5.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   14.2935   -4.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   15.2750   -4.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   14.9001   -3.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   13.6552   -2.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   12.7269   -3.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   11.3716   -3.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   10.7322   -4.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   11.6920   -4.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   12.9601   -4.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   11.4926   -5.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    9.6526   -4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   10.9141   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   15.7102   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   14.2710   -7.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   14.6404   -7.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   15.4122   -7.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   15.6933   -8.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   14.3271   -8.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   13.6697   -7.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   15.7620   -4.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   16.4372   -6.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9813   18.1458   -4.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7918   18.2689   -5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671   17.9236   -6.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7814   18.7064   -5.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049   18.4911   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (184) 
34

>  <CG3:LigDesolv>  (184) 
3.099781

>  <CG3:Clash>  (184) 
0.475944

>  <Binding Affinity Score>  (184) 
-18.37

>  <CG4:HB>  (184) 
-1.571352

>  <FredScore>  (184) 
-8.316545

>  <CG3:Steric>  (184) 
-9.987067

>  <CG3:LigDesolvHB>  (184) 
-1.90146

>  <ID>  (184) 
6

>  <Unaligned Pharm. Score>  (184) 
35.74

>  <CG3:ProDesolv>  (184) 
1.56761

>  <IC50>  (184) 
29

>  <COVALENT_DIST>  (184) 
7.55

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.0714   17.5206   -7.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   17.7303   -8.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   16.9908   -7.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   15.8628   -7.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   15.6145   -6.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   14.4873   -5.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   14.2314   -4.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   15.2904   -4.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   15.0318   -3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   13.8386   -3.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   12.8289   -3.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   11.4976   -3.5931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   10.7542   -4.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   11.6221   -4.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   12.9402   -4.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   11.3299   -5.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    9.6752   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   11.1216   -3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   15.9016   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   13.6085   -5.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   13.8569   -6.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   14.9840   -6.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   15.1674   -7.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   13.1726   -6.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   12.7255   -4.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   16.3029   -6.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   17.3201   -8.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   18.8716   -9.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965   19.6957   -9.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169   19.5375   -9.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   20.5350  -10.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   19.0288   -9.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (185) 
35

>  <CG3:LigDesolv>  (185) 
3.053185

>  <CG3:Clash>  (185) 
0.658218

>  <Binding Affinity Score>  (185) 
-21.21

>  <CG4:HB>  (185) 
-2.582046

>  <FredScore>  (185) 
-8.21823

>  <CG3:Steric>  (185) 
-8.399777

>  <CG3:LigDesolvHB>  (185) 
-3.01055

>  <ID>  (185) 
6

>  <Unaligned Pharm. Score>  (185) 
-1.0

>  <CG3:ProDesolv>  (185) 
2.06274

>  <IC50>  (185) 
29

>  <COVALENT_DIST>  (185) 
4.67

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -0.5731   19.8154   -3.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   20.1263   -3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   19.3065   -4.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   17.9674   -4.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   17.2870   -4.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   15.9478   -4.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   15.2473   -4.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   15.9571   -3.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   15.2823   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   13.9675   -3.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   13.3185   -3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   11.9765   -3.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   11.6621   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   12.8196   -4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   13.8752   -3.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   12.8885   -4.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   10.6441   -3.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   11.3199   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   15.8798   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   15.2890   -5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   15.9694   -6.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   17.3087   -5.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   17.8282   -6.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   15.4565   -6.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   14.2456   -5.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   17.8054   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   19.7459   -4.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   21.5032   -3.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   22.5547   -3.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   22.4105   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   23.5693   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   21.6464   -3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (186) 
36

>  <CG3:LigDesolv>  (186) 
3.589953

>  <CG3:Clash>  (186) 
0.584585

>  <Binding Affinity Score>  (186) 
-24.36

>  <CG4:HB>  (186) 
-2.594212

>  <FredScore>  (186) 
-7.996912

>  <CG3:Steric>  (186) 
-7.947342

>  <CG3:LigDesolvHB>  (186) 
-3.261093

>  <ID>  (186) 
6

>  <Unaligned Pharm. Score>  (186) 
38.12

>  <CG3:ProDesolv>  (186) 
1.631197

>  <IC50>  (186) 
29

>  <COVALENT_DIST>  (186) 
4.66

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.2781   20.0617   -6.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   19.1567   -6.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   18.3063   -6.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   18.2986   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   17.3711   -4.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   17.3654   -3.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   16.4101   -3.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   16.8761   -3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   15.9634   -2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   14.6177   -2.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   14.2177   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   12.9155   -3.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   12.8811   -3.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   14.1806   -3.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   15.0348   -3.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   14.4737   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   11.9365   -3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   12.1055   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   16.3691   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   18.2870   -2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   19.2145   -2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   19.2203   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   19.9482   -4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   19.9321   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   18.2951   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   16.6534   -5.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   17.6017   -6.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   18.8422   -8.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   19.5462   -8.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792   20.3546   -8.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626   19.3466   -9.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   18.0338   -8.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (187) 
37

>  <CG3:LigDesolv>  (187) 
3.187014

>  <CG3:Clash>  (187) 
0.492082

>  <Binding Affinity Score>  (187) 
-21.75

>  <CG4:HB>  (187) 
-2.448331

>  <FredScore>  (187) 
-7.829545

>  <CG3:Steric>  (187) 
-7.641762

>  <CG3:LigDesolvHB>  (187) 
-3.264972

>  <ID>  (187) 
6

>  <Unaligned Pharm. Score>  (187) 
35.98

>  <CG3:ProDesolv>  (187) 
1.846426

>  <IC50>  (187) 
29

>  <COVALENT_DIST>  (187) 
5.05

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -2.7673   14.5807   -7.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   15.5669   -7.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   16.8852   -7.6386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   17.3669   -6.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   16.5430   -5.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   17.0261   -4.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   16.1777   -4.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   16.7565   -3.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   15.9434   -2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   14.6012   -2.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   14.0866   -3.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   12.7566   -3.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   12.5965   -4.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   13.8423   -4.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   14.7933   -3.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   14.0372   -5.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   11.6118   -4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   12.0091   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   16.4381   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   18.3330   -4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   19.1569   -4.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   18.6738   -6.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   19.3252   -6.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   20.1745   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   18.7242   -3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   15.5236   -6.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   17.5829   -8.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   15.4617   -9.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   14.2815   -9.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   13.3895   -9.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687   14.1666  -10.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   16.3538   -9.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (188) 
38

>  <CG3:LigDesolv>  (188) 
3.546042

>  <CG3:Clash>  (188) 
0.438168

>  <Binding Affinity Score>  (188) 
-24.47

>  <CG4:HB>  (188) 
-2.614354

>  <FredScore>  (188) 
-7.644875

>  <CG3:Steric>  (188) 
-8.510296

>  <CG3:LigDesolvHB>  (188) 
-2.648957

>  <ID>  (188) 
6

>  <Unaligned Pharm. Score>  (188) 
36.7

>  <CG3:ProDesolv>  (188) 
2.144523

>  <IC50>  (188) 
29

>  <COVALENT_DIST>  (188) 
8.0

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.4358   15.1159   -8.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   15.6574   -8.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   16.2103   -7.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   16.2678   -5.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   15.7324   -5.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   15.7919   -4.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   15.2402   -3.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   16.0479   -3.9362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   15.5126   -3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   14.2554   -3.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   13.5040   -3.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   12.1855   -2.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   11.7426   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   12.7926   -3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   13.9139   -3.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   12.7481   -3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   10.7210   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   11.6260   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   16.1858   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   16.3868   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   16.9222   -3.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   16.8626   -4.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   17.2839   -5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   17.3854   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   16.4407   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   15.2687   -6.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   16.6243   -7.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   15.7957   -9.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   15.2444   -9.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   14.6910   -8.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   15.3239  -10.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   16.3488  -10.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (189) 
39

>  <CG3:LigDesolv>  (189) 
3.746668

>  <CG3:Clash>  (189) 
0.693964

>  <Binding Affinity Score>  (189) 
-25.66

>  <CG4:HB>  (189) 
-2.598009

>  <FredScore>  (189) 
-7.596277

>  <CG3:Steric>  (189) 
-8.030623

>  <CG3:LigDesolvHB>  (189) 
-3.406693

>  <ID>  (189) 
6

>  <Unaligned Pharm. Score>  (189) 
-1.0

>  <CG3:ProDesolv>  (189) 
1.998415

>  <IC50>  (189) 
29

>  <COVALENT_DIST>  (189) 
7.49

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -6.2859   17.4042   -7.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   17.6694   -7.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   17.2326   -7.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   16.4075   -5.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   16.0766   -5.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   15.2529   -4.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   14.9118   -4.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   15.9159   -3.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   15.5773   -3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   14.3501   -3.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   13.3979   -3.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   12.0519   -3.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   11.3812   -4.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   12.3114   -4.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   13.5932   -4.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   12.0836   -4.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   10.3031   -4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   11.6201   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   16.4048   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   14.7602   -3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   15.0911   -4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   15.9147   -5.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   16.1664   -5.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   14.7075   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   14.1168   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   16.4631   -6.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   17.5606   -7.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   18.5440   -8.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   19.0609   -9.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   18.8456   -9.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692   19.7001  -10.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   18.7584   -9.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (190) 
40

>  <CG3:LigDesolv>  (190) 
3.33875

>  <CG3:Clash>  (190) 
0.473166

>  <Binding Affinity Score>  (190) 
-17.45

>  <CG4:HB>  (190) 
-2.007257

>  <FredScore>  (190) 
-7.477935

>  <CG3:Steric>  (190) 
-8.210121

>  <CG3:LigDesolvHB>  (190) 
-2.697021

>  <ID>  (190) 
6

>  <Unaligned Pharm. Score>  (190) 
-1.0

>  <CG3:ProDesolv>  (190) 
1.624549

>  <IC50>  (190) 
29

>  <COVALENT_DIST>  (190) 
6.03

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.6859   12.3522   -5.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   13.0634   -5.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   14.4307   -5.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   15.2808   -5.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   14.7766   -4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   15.6270   -4.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   15.1080   -4.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   15.9339   -3.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   15.4295   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   14.1878   -3.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   13.4170   -3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   12.1071   -4.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   11.6379   -4.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   12.6629   -5.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.7949   -4.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   12.5948   -5.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   10.6181   -5.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   11.5696   -3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   16.1167   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   16.9815   -4.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   17.4856   -5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   16.6353   -5.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   17.0394   -5.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   18.5403   -5.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   17.6572   -4.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   13.7189   -4.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6065   14.8601   -5.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   12.5122   -5.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   11.2218   -6.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   10.5655   -6.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373   10.7861   -6.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993   13.1690   -5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (191) 
41

>  <CG3:LigDesolv>  (191) 
4.339786

>  <CG3:Clash>  (191) 
0.525358

>  <Binding Affinity Score>  (191) 
-27.29

>  <CG4:HB>  (191) 
-2.319293

>  <FredScore>  (191) 
-7.182584

>  <CG3:Steric>  (191) 
-9.372239

>  <CG3:LigDesolvHB>  (191) 
-2.401588

>  <ID>  (191) 
6

>  <Unaligned Pharm. Score>  (191) 
36.74

>  <CG3:ProDesolv>  (191) 
2.045392

>  <IC50>  (191) 
29

>  <COVALENT_DIST>  (191) 
11.75

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.7330   19.1105   -6.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   18.1105   -6.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   17.3206   -6.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   17.4925   -5.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   16.5993   -5.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   16.7730   -4.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   15.8531   -3.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   16.3402   -3.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   15.4606   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   14.1305   -3.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   13.7081   -3.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   12.4137   -3.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   12.3506   -3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   13.6232   -3.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   14.4906   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   13.8903   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   11.4070   -3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   11.6271   -3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   15.8826   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   17.8399   -3.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   18.7331   -3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   18.5594   -4.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   19.2622   -4.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   19.5638   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   17.9887   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   15.7678   -5.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   16.5156   -7.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   17.5925   -8.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   18.2126   -8.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   19.1011   -8.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255   17.8655   -9.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   16.7041   -8.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (192) 
42

>  <CG3:LigDesolv>  (192) 
3.910866

>  <CG3:Clash>  (192) 
0.472049

>  <Binding Affinity Score>  (192) 
-22.94

>  <CG4:HB>  (192) 
-2.53244

>  <FredScore>  (192) 
-7.125229

>  <CG3:Steric>  (192) 
-7.952188

>  <CG3:LigDesolvHB>  (192) 
-2.89332

>  <ID>  (192) 
6

>  <Unaligned Pharm. Score>  (192) 
37.03

>  <CG3:ProDesolv>  (192) 
1.869804

>  <IC50>  (192) 
29

>  <COVALENT_DIST>  (192) 
6.4

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.3950   15.5479   -4.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   16.5502   -5.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   17.7788   -5.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   18.1341   -4.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   17.1656   -4.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   17.5222   -3.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   16.5249   -3.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   16.9093   -3.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   15.9579   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   14.6440   -3.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   14.3249   -3.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   13.0727   -2.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   13.1171   -3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   14.4169   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   15.1897   -3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   14.7635   -3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   12.2213   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   12.2443   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   16.2984   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   18.8473   -3.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   19.8158   -3.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   19.4592   -4.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   20.2228   -4.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   20.8476   -3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   19.1411   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   16.1326   -4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   18.5077   -6.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   16.5703   -6.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   15.4881   -6.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   14.5849   -5.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   15.4655   -6.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312   17.4734   -6.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (193) 
43

>  <CG3:LigDesolv>  (193) 
4.402823

>  <CG3:Clash>  (193) 
0.563797

>  <Binding Affinity Score>  (193) 
-24.48

>  <CG4:HB>  (193) 
-2.386764

>  <FredScore>  (193) 
-6.826584

>  <CG3:Steric>  (193) 
-7.93246

>  <CG3:LigDesolvHB>  (193) 
-3.48182

>  <ID>  (193) 
6

>  <Unaligned Pharm. Score>  (193) 
0.0

>  <CG3:ProDesolv>  (193) 
2.00784

>  <IC50>  (193) 
29

>  <COVALENT_DIST>  (193) 
7.87

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -2.6267   16.1881   -6.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   16.9721   -6.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   17.7036   -5.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   17.7042   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   16.9060   -4.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   16.9086   -3.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   16.0865   -3.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   16.6935   -3.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   15.9049   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   14.5631   -3.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   14.0198   -3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   12.6825   -3.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   12.4909   -3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   13.7239   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   14.6993   -3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   13.8945   -3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   11.4958   -3.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   11.9503   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   16.4219   -3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   17.7093   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   18.5074   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   18.5048   -2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   19.1314   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   19.1308   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   17.7221   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   16.2824   -4.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   18.3149   -5.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   17.2503   -7.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   16.6458   -8.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   15.9456   -8.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   16.8230   -9.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   17.9506   -6.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (194) 
44

>  <CG3:LigDesolv>  (194) 
3.49771

>  <CG3:Clash>  (194) 
0.648612

>  <Binding Affinity Score>  (194) 
-23.76

>  <CG4:HB>  (194) 
-2.440667

>  <FredScore>  (194) 
-6.222689

>  <CG3:Steric>  (194) 
-7.147408

>  <CG3:LigDesolvHB>  (194) 
-2.664011

>  <ID>  (194) 
6

>  <Unaligned Pharm. Score>  (194) 
36.25

>  <CG3:ProDesolv>  (194) 
1.883076

>  <IC50>  (194) 
29

>  <COVALENT_DIST>  (194) 
6.56

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.1079   19.1884   -7.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   19.0984   -5.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   18.0908   -5.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   16.9757   -5.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   16.4344   -4.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   15.3185   -5.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   14.7615   -4.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   15.5511   -4.6167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   15.0111   -3.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   13.7648   -3.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   13.0312   -3.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   11.7271   -3.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   11.3003   -3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   12.3460   -4.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   13.4480   -4.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   12.3113   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   10.2917   -3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   11.1666   -2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   15.6697   -3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   14.7439   -6.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   15.2852   -7.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   16.4011   -6.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   16.8136   -7.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   14.8378   -8.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   13.8743   -7.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   16.8865   -4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   18.1850   -4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   20.1212   -4.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   20.3913   -3.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   19.8650   -3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   21.1275   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   20.6466   -5.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (195) 
45

>  <CG3:LigDesolv>  (195) 
4.431449

>  <CG3:Clash>  (195) 
0.606298

>  <Binding Affinity Score>  (195) 
-26.96

>  <CG4:HB>  (195) 
-2.52699

>  <FredScore>  (195) 
-5.86759

>  <CG3:Steric>  (195) 
-7.093548

>  <CG3:LigDesolvHB>  (195) 
-3.287205

>  <ID>  (195) 
6

>  <Unaligned Pharm. Score>  (195) 
-1.0

>  <CG3:ProDesolv>  (195) 
2.002407

>  <IC50>  (195) 
29

>  <COVALENT_DIST>  (195) 
5.51

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -5.5731   17.5351   -7.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   17.5041   -5.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   16.6841   -5.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   15.7289   -5.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   15.4547   -5.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   14.4984   -5.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   14.2165   -5.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   15.2274   -4.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   14.9448   -4.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   13.7692   -3.7716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   12.8074   -3.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   11.5045   -3.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   10.8081   -3.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   11.6775   -4.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   12.9479   -4.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   11.4174   -4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    9.7573   -3.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   11.1168   -3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   15.7762   -4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   13.8164   -6.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   14.0905   -7.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   15.0468   -6.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863   15.2514   -7.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   13.5594   -8.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   13.0686   -7.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   15.9899   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   16.8007   -4.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1109   18.3965   -4.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446   18.8147   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   18.5053   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   19.4633   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204   18.7050   -5.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (196) 
46

>  <CG3:LigDesolv>  (196) 
4.180291

>  <CG3:Clash>  (196) 
0.730216

>  <Binding Affinity Score>  (196) 
-23.76

>  <CG4:HB>  (196) 
-2.190235

>  <FredScore>  (196) 
-5.837523

>  <CG3:Steric>  (196) 
-6.895379

>  <CG3:LigDesolvHB>  (196) 
-3.341057

>  <ID>  (196) 
6

>  <Unaligned Pharm. Score>  (196) 
-1.0

>  <CG3:ProDesolv>  (196) 
1.678642

>  <IC50>  (196) 
29

>  <COVALENT_DIST>  (196) 
7.24

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.4949   19.5701   -3.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   19.4391   -4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   18.3906   -5.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   17.2726   -5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   16.7458   -4.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   15.6271   -5.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   15.0850   -4.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   15.8829   -4.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   15.3569   -3.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   14.1177   -3.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   13.3752   -3.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   12.0751   -3.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   11.6366   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   12.6706   -4.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   13.7775   -4.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   12.6253   -4.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   10.6289   -3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   11.5246   -2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   16.0219   -3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   15.0352   -6.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   15.5620   -7.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   16.6807   -6.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   17.0818   -7.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   15.1011   -8.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   14.1631   -7.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   17.2114   -4.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   18.4529   -5.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   20.4499   -4.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   20.6661   -4.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057   20.1039   -5.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   21.3920   -4.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   21.0117   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (197) 
47

>  <CG3:LigDesolv>  (197) 
3.518092

>  <CG3:Clash>  (197) 
0.722555

>  <Binding Affinity Score>  (197) 
-25.31

>  <CG4:HB>  (197) 
-2.590408

>  <FredScore>  (197) 
-5.831835

>  <CG3:Steric>  (197) 
-6.391503

>  <CG3:LigDesolvHB>  (197) 
-3.234327

>  <ID>  (197) 
6

>  <Unaligned Pharm. Score>  (197) 
37.76

>  <CG3:ProDesolv>  (197) 
2.143756

>  <IC50>  (197) 
29

>  <COVALENT_DIST>  (197) 
5.31

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.5269   11.8889   -5.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   12.4901   -6.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   13.8497   -6.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   14.8143   -6.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   14.4470   -5.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   15.4125   -5.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   15.0343   -4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   15.9450   -4.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   15.5727   -3.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   14.3926   -3.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   13.5326   -3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   12.2531   -2.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   11.6690   -3.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   12.5874   -3.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   13.7724   -3.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   12.4152   -4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   10.6531   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   11.8088   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   16.3251   -3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   16.7450   -4.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   17.1122   -5.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   16.1468   -6.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   16.4450   -6.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   18.1498   -5.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   17.5092   -4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   13.4058   -5.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   14.1763   -7.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   11.7915   -7.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   10.4859   -7.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    9.9252   -6.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    9.9448   -7.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   12.3526   -8.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (198) 
48

>  <CG3:LigDesolv>  (198) 
4.311978

>  <CG3:Clash>  (198) 
0.667339

>  <Binding Affinity Score>  (198) 
-27.83

>  <CG4:HB>  (198) 
-2.377878

>  <FredScore>  (198) 
-5.364462

>  <CG3:Steric>  (198) 
-7.754493

>  <CG3:LigDesolvHB>  (198) 
-2.978435

>  <ID>  (198) 
6

>  <Unaligned Pharm. Score>  (198) 
36.84

>  <CG3:ProDesolv>  (198) 
2.767026

>  <IC50>  (198) 
29

>  <COVALENT_DIST>  (198) 
11.86

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.7666   19.7688   -4.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   19.5581   -5.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   18.4287   -5.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   17.3029   -6.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   16.8813   -5.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   15.7547   -5.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   15.3209   -5.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   16.1774   -4.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   15.7533   -4.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   14.5674   -3.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   13.7627   -3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   12.4931   -3.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   11.9710   -3.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   12.9196   -4.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   14.0594   -4.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   12.7967   -4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   10.9720   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   12.0155   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   16.4630   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   15.0496   -7.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   15.4711   -7.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   16.5978   -7.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   16.9163   -8.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   14.9221   -8.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   14.1698   -7.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   17.4351   -4.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   18.4301   -6.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   20.5480   -5.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   20.6519   -5.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   20.0126   -6.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   21.3590   -5.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   21.1868   -4.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (199) 
49

>  <CG3:LigDesolv>  (199) 
3.328828

>  <CG3:Clash>  (199) 
0.55357

>  <Binding Affinity Score>  (199) 
-20.8

>  <CG4:HB>  (199) 
-2.243134

>  <FredScore>  (199) 
-5.347988

>  <CG3:Steric>  (199) 
-6.720008

>  <CG3:LigDesolvHB>  (199) 
-2.422642

>  <ID>  (199) 
6

>  <Unaligned Pharm. Score>  (199) 
37.41

>  <CG3:ProDesolv>  (199) 
2.155399

>  <IC50>  (199) 
29

>  <COVALENT_DIST>  (199) 
4.9

$$$$
6
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.3272   13.0830   -4.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   13.7430   -5.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   15.0257   -5.6794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   15.8317   -5.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   15.2494   -5.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   16.0561   -4.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   15.4566   -4.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   16.1325   -4.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   15.5539   -4.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   14.3676   -3.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   13.7460   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   12.5254   -2.9857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   12.2029   -2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   13.2314   -3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   14.2147   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   13.2632   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   11.2712   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   11.9518   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   16.1210   -4.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   17.4449   -4.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   18.0271   -5.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   17.2205   -5.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   17.6855   -5.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   19.1084   -5.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   18.0872   -4.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   14.1651   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   15.4214   -6.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   13.2152   -5.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   12.0031   -5.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527   11.3942   -4.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546   11.5867   -5.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   13.8245   -6.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  3 27  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 20  2  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
M  END
>  <Pose Index>  (200) 
50

>  <CG3:LigDesolv>  (200) 
4.345127

>  <CG3:Clash>  (200) 
0.721611

>  <Binding Affinity Score>  (200) 
-22.8

>  <CG4:HB>  (200) 
-2.366439

>  <FredScore>  (200) 
-5.010667

>  <CG3:Steric>  (200) 
-6.143089

>  <CG3:LigDesolvHB>  (200) 
-3.190472

>  <ID>  (200) 
6

>  <Unaligned Pharm. Score>  (200) 
36.37

>  <CG3:ProDesolv>  (200) 
1.622595

>  <IC50>  (200) 
29

>  <COVALENT_DIST>  (200) 
11.38

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.3212   21.1330   -5.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   20.9155   -5.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   19.6876   -5.7091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   18.3643   -5.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   17.6780   -4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   17.7211   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   19.0562   -4.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   19.6566   -5.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   20.6614   -6.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   19.0612   -6.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   18.9428   -4.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   19.7676   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   17.5096   -3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   16.5305   -5.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   15.4717   -4.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   16.2366   -4.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   15.6440   -3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   16.4169   -3.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   15.7874   -3.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   14.4637   -3.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   13.7511   -3.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   12.3840   -3.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   12.0029   -3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   13.1427   -4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   14.2561   -3.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   13.1615   -4.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   10.9561   -4.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   11.7540   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   16.4349   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   14.8119   -5.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   14.8649   -3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   16.1908   -4.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   16.7667   -6.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   18.1432   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   17.7886   -6.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   18.4135   -5.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   22.0391   -6.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   21.9191   -7.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   21.0080   -8.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   22.7097   -8.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   22.9318   -5.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 16  1  0
  5 34  1  0
  6  7  1  0
  6 14  1  0
  6 13  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 14 15  1  0
 14 32  1  0
 14 33  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (201) 
1

>  <AlignmentState>  (201) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (201) 
2.49569

>  <CG3:Clash>  (201) 
0.171152

>  <Binding Affinity Score>  (201) 
-27.42

>  <CG4:HB>  (201) 
-2.593007

>  <FredScore>  (201) 
-13.268867

>  <CG3:Steric>  (201) 
-12.206153

>  <CG3:LigDesolvHB>  (201) 
-3.430362

>  <ID>  (201) 
7

>  <Unaligned Pharm. Score>  (201) 
56.5

>  <CG3:ProDesolv>  (201) 
2.293813

>  <IC50>  (201) 
47

>  <COVALENT_DIST>  (201) 
1.26

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.0138   20.5238   -4.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   20.2852   -5.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   19.0299   -5.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   17.7305   -5.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   16.9586   -4.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   15.5365   -4.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   14.9855   -4.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   15.7910   -3.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   15.2017   -3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   13.8907   -3.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   13.1443   -3.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   11.7795   -3.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   11.3577   -4.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   12.4690   -4.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   13.6065   -4.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   12.4534   -4.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   10.3060   -4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   11.1766   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   15.8745   -2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   14.7345   -4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   15.7568   -5.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   16.9235   -4.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   18.2457   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   18.9354   -6.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   19.9269   -6.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   18.3727   -6.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   18.0882   -5.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   18.9217   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   16.6481   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   15.3579   -5.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   16.0459   -6.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   14.1267   -5.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   14.0718   -4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   17.4002   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   17.1885   -6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   17.8283   -5.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   21.4131   -6.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   21.3485   -7.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   20.4783   -8.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   22.1452   -8.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   22.2640   -5.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (202) 
2

>  <CG3:LigDesolv>  (202) 
2.506631

>  <CG3:Clash>  (202) 
0.217501

>  <Binding Affinity Score>  (202) 
-25.44

>  <CG4:HB>  (202) 
-2.526973

>  <FredScore>  (202) 
-13.208547

>  <CG3:Steric>  (202) 
-12.228316

>  <CG3:LigDesolvHB>  (202) 
-3.148025

>  <ID>  (202) 
7

>  <Unaligned Pharm. Score>  (202) 
-1.0

>  <CG3:ProDesolv>  (202) 
1.970634

>  <IC50>  (202) 
47

>  <COVALENT_DIST>  (202) 
1.57

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.5620   20.6740   -5.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   20.5530   -5.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   19.3348   -5.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   18.0005   -5.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   17.3003   -4.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   17.3630   -4.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   18.7133   -4.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   19.3260   -5.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   20.3389   -6.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   18.7492   -6.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   18.6173   -4.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   19.4087   -3.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   17.1381   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   16.1931   -5.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   15.1144   -4.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   15.8563   -4.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   15.2414   -4.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   15.9939   -3.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   15.3430   -3.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   14.0152   -3.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   13.3236   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   11.9586   -3.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   11.6015   -4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   12.7548   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   13.8518   -4.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   12.7932   -4.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   10.5600   -4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   11.3146   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   15.9743   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   14.4665   -5.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   14.4980   -4.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   15.8633   -5.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   16.4470   -6.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   17.7442   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   17.4435   -6.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   18.0336   -5.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   21.7904   -5.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   22.6628   -4.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   22.4583   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   23.5887   -4.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   21.9587   -6.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 16  1  0
  5 34  1  0
  6  7  1  0
  6 14  1  0
  6 13  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 14 15  1  0
 14 32  1  0
 14 33  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (203) 
3

>  <AlignmentState>  (203) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (203) 
3.027407

>  <CG3:Clash>  (203) 
0.185836

>  <Binding Affinity Score>  (203) 
-23.78

>  <CG4:HB>  (203) 
-2.871485

>  <FredScore>  (203) 
-12.925323

>  <CG3:Steric>  (203) 
-12.174484

>  <CG3:LigDesolvHB>  (203) 
-3.245913

>  <ID>  (203) 
7

>  <Unaligned Pharm. Score>  (203) 
47.59

>  <CG3:ProDesolv>  (203) 
2.153317

>  <IC50>  (203) 
47

>  <COVALENT_DIST>  (203) 
2.87

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.0884   21.8048   -5.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   20.7079   -5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   19.4819   -5.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   18.1536   -5.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   17.4338   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   15.9940   -4.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   15.3904   -3.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   16.1525   -3.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   15.5125   -2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   14.1876   -2.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   13.4861   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   12.1209   -3.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   11.7522   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   12.8981   -4.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   14.0025   -3.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   12.9269   -4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   10.7087   -4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   11.4842   -3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   16.1514   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   15.2413   -4.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   16.3102   -5.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   17.4765   -4.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   18.8231   -4.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   19.4564   -6.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   20.4660   -6.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   18.8857   -6.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   18.7153   -5.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   19.5115   -4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   17.2373   -3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   15.9655   -5.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   16.5754   -6.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   14.6046   -5.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   14.6121   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   17.8739   -3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   17.6030   -6.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   18.1995   -5.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   20.7008   -5.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   21.7110   -4.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   22.5199   -4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   21.7616   -4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   19.8766   -5.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (204) 
4

>  <CG3:LigDesolv>  (204) 
2.530306

>  <CG3:Clash>  (204) 
0.173925

>  <Binding Affinity Score>  (204) 
-22.06

>  <CG4:HB>  (204) 
-2.572723

>  <FredScore>  (204) 
-12.87901

>  <CG3:Steric>  (204) 
-12.343341

>  <CG3:LigDesolvHB>  (204) 
-3.19408

>  <ID>  (204) 
7

>  <Unaligned Pharm. Score>  (204) 
38.28

>  <CG3:ProDesolv>  (204) 
2.526904

>  <IC50>  (204) 
47

>  <COVALENT_DIST>  (204) 
3.58

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.2987   21.6678   -5.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   20.5595   -5.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   19.3550   -5.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   18.0207   -5.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   17.4110   -4.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   15.9600   -4.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   15.3430   -3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   16.0935   -3.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   15.4407   -3.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   14.1127   -3.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   13.4231   -3.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   12.0584   -3.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   11.7036   -3.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   12.8580   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   13.9534   -3.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   12.8982   -4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   10.6628   -3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   11.4132   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   16.0705   -3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   15.2204   -4.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   16.2983   -4.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   17.5111   -3.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   18.8469   -4.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   19.3683   -5.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   20.3776   -5.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   18.7423   -6.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   18.7641   -4.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   19.5898   -3.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   17.3569   -2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   16.0048   -4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   16.4849   -5.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   14.5166   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   14.6643   -3.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   17.9008   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   17.4133   -6.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   18.0356   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   20.5136   -5.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   21.5470   -5.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   22.4027   -4.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   21.5714   -5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   19.6430   -6.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (205) 
5

>  <CG3:LigDesolv>  (205) 
2.616085

>  <CG3:Clash>  (205) 
0.286166

>  <Binding Affinity Score>  (205) 
-22.26

>  <CG4:HB>  (205) 
-2.639289

>  <FredScore>  (205) 
-12.748911

>  <CG3:Steric>  (205) 
-12.106442

>  <CG3:LigDesolvHB>  (205) 
-3.322548

>  <ID>  (205) 
7

>  <Unaligned Pharm. Score>  (205) 
38.01

>  <CG3:ProDesolv>  (205) 
2.417117

>  <IC50>  (205) 
47

>  <COVALENT_DIST>  (205) 
3.09

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.2374   21.0851   -4.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   20.8465   -5.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   19.5911   -5.6387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   18.2918   -5.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   17.5199   -4.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   17.4848   -4.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   18.8070   -4.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   19.4967   -5.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   20.4882   -6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   18.9340   -6.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   18.6494   -5.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   19.4830   -3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   17.2094   -3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   16.3181   -5.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   15.2958   -4.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   16.0977   -4.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   15.5467   -3.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   16.3523   -3.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   15.7629   -3.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   14.4519   -2.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   13.7056   -3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   12.3407   -3.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   11.9190   -4.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   13.0303   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   14.1678   -3.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   13.0147   -4.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   10.8673   -4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   11.7379   -3.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   16.4358   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   14.6880   -5.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   14.6331   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   15.9192   -5.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   16.6071   -6.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   17.9615   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   17.7497   -6.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   18.3895   -5.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   21.9744   -6.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   21.9098   -7.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   21.0395   -8.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   22.7065   -8.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   22.8253   -5.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 16  1  0
  5 34  1  0
  6  7  1  0
  6 14  1  0
  6 13  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 14 15  1  0
 14 32  1  0
 14 33  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (206) 
6

>  <AlignmentState>  (206) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (206) 
2.470241

>  <CG3:Clash>  (206) 
0.207575

>  <Binding Affinity Score>  (206) 
-25.89

>  <CG4:HB>  (206) 
-2.632788

>  <FredScore>  (206) 
-12.687078

>  <CG3:Steric>  (206) 
-11.831633

>  <CG3:LigDesolvHB>  (206) 
-3.282661

>  <ID>  (206) 
7

>  <Unaligned Pharm. Score>  (206) 
47.07

>  <CG3:ProDesolv>  (206) 
2.382188

>  <IC50>  (206) 
47

>  <COVALENT_DIST>  (206) 
1.36

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.4607   19.9539   -6.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   20.0649   -6.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   18.9971   -5.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   17.6292   -5.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   16.7558   -4.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   15.3646   -4.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   14.9131   -4.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   15.8044   -3.8740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   15.3117   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   14.0249   -3.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   13.1903   -3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   11.8230   -3.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   11.2981   -3.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   12.3446   -4.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   13.5484   -4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   12.2432   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   10.2282   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   11.2847   -3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   16.0516   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   14.4535   -5.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   15.3645   -5.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   16.6564   -4.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258   17.8679   -5.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   19.1411   -5.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   19.4443   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   19.9807   -6.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   17.6777   -6.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   18.0221   -5.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   16.5411   -4.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   14.9296   -5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   15.5313   -6.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   13.7463   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   13.8882   -4.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   17.2082   -3.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   17.2527   -6.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   17.6051   -5.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   21.4263   -5.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   22.3886   -6.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   22.1668   -7.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   23.4066   -6.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   21.6087   -5.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (207) 
7

>  <CG3:LigDesolv>  (207) 
3.086322

>  <CG3:Clash>  (207) 
0.263612

>  <Binding Affinity Score>  (207) 
-26.95

>  <CG4:HB>  (207) 
-2.853899

>  <FredScore>  (207) 
-12.665274

>  <CG3:Steric>  (207) 
-11.720819

>  <CG3:LigDesolvHB>  (207) 
-3.71165

>  <ID>  (207) 
7

>  <Unaligned Pharm. Score>  (207) 
-1.0

>  <CG3:ProDesolv>  (207) 
2.27116

>  <IC50>  (207) 
47

>  <COVALENT_DIST>  (207) 
1.77

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.2972   21.4949   -5.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   20.3369   -5.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   19.2109   -5.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   17.8709   -5.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   16.9554   -4.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   15.5689   -4.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   15.0831   -3.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   15.9441   -3.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   15.4181   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   14.1236   -3.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   13.3201   -3.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   11.9545   -3.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   11.4657   -4.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   12.5341   -4.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   13.7142   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   12.4626   -4.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   10.4027   -4.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   11.3941   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204   16.1343   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   14.6956   -4.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   15.6466   -5.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   16.8516   -4.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   18.1235   -4.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   19.3485   -4.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   19.5108   -3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   20.2548   -5.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   18.0229   -6.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   18.2670   -4.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   16.6174   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   15.1925   -5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   15.9193   -6.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   14.0764   -5.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   14.0383   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   17.3542   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   17.4592   -6.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   17.9190   -5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   20.1164   -7.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   19.5374   -8.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   19.2364   -8.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   19.3492   -9.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   20.4300   -7.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (208) 
8

>  <CG3:LigDesolv>  (208) 
2.739722

>  <CG3:Clash>  (208) 
0.328497

>  <Binding Affinity Score>  (208) 
-26.88

>  <CG4:HB>  (208) 
-2.553391

>  <FredScore>  (208) 
-12.661506

>  <CG3:Steric>  (208) 
-11.863843

>  <CG3:LigDesolvHB>  (208) 
-3.324779

>  <ID>  (208) 
7

>  <Unaligned Pharm. Score>  (208) 
-1.0

>  <CG3:ProDesolv>  (208) 
2.012287

>  <IC50>  (208) 
47

>  <COVALENT_DIST>  (208) 
2.18

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.0557   20.2528   -6.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   20.0731   -6.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   18.8300   -6.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   17.5409   -5.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   16.9404   -4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   15.5075   -4.6184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   14.9760   -4.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   15.8008   -3.9059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   15.2301   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   13.9215   -3.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   13.1556   -3.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   11.7876   -3.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   11.3439   -3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   12.4440   -4.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   13.5973   -4.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   12.4107   -4.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   10.2865   -3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   11.1969   -3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   15.9180   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   14.6841   -4.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   15.6851   -5.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   16.9496   -4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   18.2319   -5.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   18.7503   -6.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   19.7278   -6.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   18.0816   -7.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   18.0785   -5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   19.0084   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   16.8113   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   15.3381   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   15.8385   -6.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   13.9657   -5.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   14.1360   -4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   17.4851   -3.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   16.8908   -6.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   17.6245   -5.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   21.2632   -6.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   22.2282   -5.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   22.1318   -4.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   23.1257   -5.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   21.3229   -7.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (209) 
9

>  <CG3:LigDesolv>  (209) 
3.07503

>  <CG3:Clash>  (209) 
0.202074

>  <Binding Affinity Score>  (209) 
-22.55

>  <CG4:HB>  (209) 
-2.748341

>  <FredScore>  (209) 
-12.628691

>  <CG3:Steric>  (209) 
-11.692076

>  <CG3:LigDesolvHB>  (209) 
-3.310902

>  <ID>  (209) 
7

>  <Unaligned Pharm. Score>  (209) 
46.81

>  <CG3:ProDesolv>  (209) 
1.845524

>  <IC50>  (209) 
47

>  <COVALENT_DIST>  (209) 
2.43

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.5747   20.1824   -6.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   20.2787   -5.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   19.2747   -5.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   17.8710   -5.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   17.0113   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   17.0441   -4.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   18.3271   -5.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   19.5204   -4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   19.7907   -3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   20.4118   -5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   18.1847   -6.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   18.5489   -4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   16.9331   -3.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   15.8025   -5.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   14.7855   -4.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   15.5904   -4.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   15.0231   -4.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   15.8196   -3.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   15.2157   -3.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   13.8979   -3.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   13.1612   -3.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   11.7928   -3.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   11.3837   -3.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   12.5066   -4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   13.6384   -4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   12.5024   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   10.3315   -4.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   11.1798   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   15.8815   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   14.0825   -5.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   14.2190   -4.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   15.4450   -5.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   15.9992   -6.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   17.4084   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   17.5526   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   17.7544   -5.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   21.5433   -4.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   21.5123   -3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   20.5704   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   22.4069   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   22.4627   -5.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 16  1  0
  5 34  1  0
  6  7  1  0
  6 14  1  0
  6 13  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 14 15  1  0
 14 32  1  0
 14 33  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (210) 
10

>  <AlignmentState>  (210) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (210) 
3.144302

>  <CG3:Clash>  (210) 
0.299721

>  <Binding Affinity Score>  (210) 
-29.62

>  <CG4:HB>  (210) 
-2.993375

>  <FredScore>  (210) 
-12.5842

>  <CG3:Steric>  (210) 
-11.64889

>  <CG3:LigDesolvHB>  (210) 
-3.596223

>  <ID>  (210) 
7

>  <Unaligned Pharm. Score>  (210) 
47.31

>  <CG3:ProDesolv>  (210) 
2.210267

>  <IC50>  (210) 
47

>  <COVALENT_DIST>  (210) 
3.83

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.5278   20.6208   -6.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   20.4797   -6.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   19.2605   -6.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   17.9583   -5.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   17.4111   -4.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   15.9703   -4.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   15.4092   -4.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   16.2056   -3.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   15.6066   -3.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   14.2936   -2.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   13.5566   -3.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   12.1925   -3.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   11.7817   -3.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   12.8990   -4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   14.0293   -3.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   12.8922   -4.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   10.7323   -3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   11.5834   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   16.2723   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   15.1787   -4.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   16.2038   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   17.4744   -4.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   18.7638   -5.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   19.2265   -6.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   20.2109   -6.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   18.5437   -7.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   18.6430   -5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   19.5564   -4.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   17.3741   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   15.8979   -5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   16.3272   -6.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   14.4325   -5.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   14.6658   -4.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   17.9639   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   17.2933   -6.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   18.0070   -5.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   21.6918   -6.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   22.6801   -5.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   22.5863   -4.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   23.5945   -5.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   21.7481   -7.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (211) 
11

>  <CG3:LigDesolv>  (211) 
3.118682

>  <CG3:Clash>  (211) 
0.171283

>  <Binding Affinity Score>  (211) 
-26.2

>  <CG4:HB>  (211) 
-2.922309

>  <FredScore>  (211) 
-12.57413

>  <CG3:Steric>  (211) 
-11.88404

>  <CG3:LigDesolvHB>  (211) 
-3.223148

>  <ID>  (211) 
7

>  <Unaligned Pharm. Score>  (211) 
47.47

>  <CG3:ProDesolv>  (211) 
2.165402

>  <IC50>  (211) 
47

>  <COVALENT_DIST>  (211) 
2.08

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.3119   19.6755   -6.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   19.7526   -5.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   18.6621   -5.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   17.3116   -5.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   16.4375   -4.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   15.0614   -4.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   14.6591   -4.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   15.5876   -3.7586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   15.1422   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   13.8714   -3.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   12.9982   -3.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   11.6348   -3.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   11.0631   -3.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   12.0752   -4.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   13.3060   -3.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   11.9338   -4.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    9.9884   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   11.1288   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   15.9111   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   14.1084   -5.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   14.9730   -5.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   16.2842   -4.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   17.4621   -5.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   18.7654   -5.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   19.0838   -4.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   19.5805   -5.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   17.2504   -6.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   17.5896   -5.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   16.1697   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   14.5081   -5.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   15.1248   -6.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   13.3993   -5.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   13.5469   -4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   16.9136   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   16.9101   -6.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   17.3254   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   21.0960   -5.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   22.0603   -6.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   21.8532   -7.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   23.0656   -6.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   21.2639   -5.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (212) 
12

>  <CG3:LigDesolv>  (212) 
3.112824

>  <CG3:Clash>  (212) 
0.372752

>  <Binding Affinity Score>  (212) 
-22.81

>  <CG4:HB>  (212) 
-2.591215

>  <FredScore>  (212) 
-12.241603

>  <CG3:Steric>  (212) 
-11.595471

>  <CG3:LigDesolvHB>  (212) 
-3.631468

>  <ID>  (212) 
7

>  <Unaligned Pharm. Score>  (212) 
-1.0

>  <CG3:ProDesolv>  (212) 
2.090976

>  <IC50>  (212) 
47

>  <COVALENT_DIST>  (212) 
1.93

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.8511   20.2830   -5.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   20.4409   -5.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   19.4077   -5.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   18.0188   -5.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   17.1112   -4.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   15.7035   -4.6222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   15.1511   -4.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   15.9605   -3.8122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   15.3709   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   14.0563   -3.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   13.3063   -3.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   11.9372   -3.7428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   11.5127   -4.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   12.6262   -4.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   13.7682   -4.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   12.6092   -4.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   10.4575   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   11.3337   -3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   16.0468   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   14.8842   -5.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   15.8897   -5.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   17.1124   -4.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   18.4017   -5.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   19.6077   -4.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   19.8441   -3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   20.5070   -5.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   18.2891   -6.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   18.5872   -4.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   16.9607   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   15.5031   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   16.1216   -6.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   14.2121   -5.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   14.2829   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   17.4837   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   17.7247   -6.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   17.9256   -5.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   21.8229   -5.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   22.8055   -6.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   22.5849   -6.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   23.8391   -5.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   22.0033   -4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (213) 
13

>  <CG3:LigDesolv>  (213) 
3.075944

>  <CG3:Clash>  (213) 
0.317574

>  <Binding Affinity Score>  (213) 
-27.16

>  <CG4:HB>  (213) 
-3.210644

>  <FredScore>  (213) 
-12.118734

>  <CG3:Steric>  (213) 
-11.24844

>  <CG3:LigDesolvHB>  (213) 
-3.593329

>  <ID>  (213) 
7

>  <Unaligned Pharm. Score>  (213) 
47.73

>  <CG3:ProDesolv>  (213) 
2.54016

>  <IC50>  (213) 
47

>  <COVALENT_DIST>  (213) 
2.31

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.6368   21.8201   -5.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   20.6789   -5.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   19.5476   -4.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   18.1854   -5.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   17.2393   -3.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   15.8456   -4.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   15.2885   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   16.0863   -3.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   15.4920   -3.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   14.1828   -3.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   13.4443   -3.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   12.0832   -3.7133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   11.6694   -4.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   12.7822   -4.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   13.9122   -3.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   12.7724   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   10.6217   -4.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   11.4776   -3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   16.1585   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   15.0431   -4.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   16.0589   -5.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   17.2047   -4.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   18.5285   -4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   19.7029   -4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   19.8028   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   20.6476   -4.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   18.4931   -5.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   18.6822   -3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   16.9373   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   15.6390   -4.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   16.3828   -6.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   14.4563   -5.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   14.3584   -3.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   17.5744   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   17.8342   -6.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   18.1816   -4.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   20.4836   -6.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   21.4768   -6.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   22.4087   -5.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   21.3931   -6.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   19.5400   -6.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (214) 
14

>  <CG3:LigDesolv>  (214) 
2.734239

>  <CG3:Clash>  (214) 
0.330324

>  <Binding Affinity Score>  (214) 
-20.96

>  <CG4:HB>  (214) 
-2.442744

>  <FredScore>  (214) 
-12.114909

>  <CG3:Steric>  (214) 
-11.732905

>  <CG3:LigDesolvHB>  (214) 
-3.164206

>  <ID>  (214) 
7

>  <Unaligned Pharm. Score>  (214) 
38.39

>  <CG3:ProDesolv>  (214) 
2.160384

>  <IC50>  (214) 
47

>  <COVALENT_DIST>  (214) 
2.3

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.9275   21.4063   -6.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   20.3099   -6.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   19.0897   -6.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   17.7680   -5.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   17.1419   -4.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   15.6966   -4.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   15.1054   -4.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   15.8797   -3.7591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   15.2516   -3.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   13.9284   -3.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   13.2145   -3.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   11.8476   -3.5717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   11.4649   -4.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   12.6036   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   13.7179   -4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   12.6211   -4.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   10.4180   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   11.2186   -3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   15.9000   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   14.9303   -5.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   15.9859   -5.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   17.2067   -4.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   18.5304   -5.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   19.0702   -6.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   20.0715   -6.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   18.4408   -7.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   18.4234   -5.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   19.2745   -4.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   17.0427   -3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   15.6684   -5.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151   16.1764   -6.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   14.2329   -5.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   14.3638   -4.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   17.6395   -3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   17.1574   -6.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   17.8075   -5.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   20.2971   -5.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   21.3430   -5.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   22.1845   -4.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   21.3916   -5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   19.4398   -6.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (215) 
15

>  <CG3:LigDesolv>  (215) 
2.709465

>  <CG3:Clash>  (215) 
0.290744

>  <Binding Affinity Score>  (215) 
-20.92

>  <CG4:HB>  (215) 
-2.545859

>  <FredScore>  (215) 
-12.035801

>  <CG3:Steric>  (215) 
-11.779631

>  <CG3:LigDesolvHB>  (215) 
-3.164117

>  <ID>  (215) 
7

>  <Unaligned Pharm. Score>  (215) 
-1.0

>  <CG3:ProDesolv>  (215) 
2.453598

>  <IC50>  (215) 
47

>  <COVALENT_DIST>  (215) 
3.25

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.1527   20.8590   -6.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   19.7694   -6.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   18.6451   -5.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   17.3443   -5.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   16.4539   -4.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   15.0893   -4.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   14.6970   -4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   15.6321   -3.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   15.1962   -3.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   13.9292   -3.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   13.0491   -3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   11.6873   -3.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   11.1068   -4.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   12.1118   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   13.3470   -4.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   11.9627   -4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   10.0319   -4.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   11.1878   -3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   15.9701   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   14.1325   -5.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   14.9956   -5.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   16.2566   -4.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   17.4593   -5.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   18.7428   -5.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   18.9681   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   19.5983   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   17.2908   -6.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   17.5764   -4.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   16.0494   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   14.4936   -5.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   15.2178   -6.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   13.4899   -5.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   13.5003   -4.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   16.9180   -3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   16.8719   -6.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   17.4616   -5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   19.6316   -7.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   20.7031   -7.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   21.6556   -6.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   20.6645   -7.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   18.6652   -7.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (216) 
16

>  <CG3:LigDesolv>  (216) 
2.488132

>  <CG3:Clash>  (216) 
0.396494

>  <Binding Affinity Score>  (216) 
-27.55

>  <CG4:HB>  (216) 
-2.410847

>  <FredScore>  (216) 
-11.92438

>  <CG3:Steric>  (216) 
-11.224556

>  <CG3:LigDesolvHB>  (216) 
-3.196908

>  <ID>  (216) 
7

>  <Unaligned Pharm. Score>  (216) 
-1.0

>  <CG3:ProDesolv>  (216) 
2.023305

>  <IC50>  (216) 
47

>  <COVALENT_DIST>  (216) 
2.11

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.6124   19.8157   -6.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   19.7685   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   18.5959   -5.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   17.3094   -5.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   16.3490   -4.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   15.0303   -4.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   14.7326   -4.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   15.7351   -3.9502 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   15.3907   -3.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   14.1590   -3.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   13.2087   -3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   11.8592   -3.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   11.1919   -4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   12.1279   -4.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   13.4098   -4.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   11.9032   -4.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   10.1120   -4.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   11.4230   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   16.2169   -3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   13.9937   -5.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   14.7609   -5.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   16.0559   -5.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   17.1874   -5.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   18.5507   -5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   18.8253   -4.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   19.3385   -6.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   17.0016   -6.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   17.2049   -5.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   15.8660   -4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   14.1990   -5.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   14.9561   -6.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   13.3456   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   13.3758   -4.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   16.8105   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   16.9193   -6.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   17.4243   -5.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   21.0441   -5.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   22.0724   -6.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   21.9655   -7.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   23.0331   -6.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   21.1121   -5.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (217) 
17

>  <CG3:LigDesolv>  (217) 
3.053872

>  <CG3:Clash>  (217) 
0.225392

>  <Binding Affinity Score>  (217) 
-12.28

>  <CG4:HB>  (217) 
-2.281006

>  <FredScore>  (217) 
-11.781293

>  <CG3:Steric>  (217) 
-11.243114

>  <CG3:LigDesolvHB>  (217) 
-3.22087

>  <ID>  (217) 
7

>  <Unaligned Pharm. Score>  (217) 
-1.0

>  <CG3:ProDesolv>  (217) 
1.684433

>  <IC50>  (217) 
47

>  <COVALENT_DIST>  (217) 
2.5

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.2152   20.7950   -4.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   20.5347   -4.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   19.2868   -5.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   18.0556   -5.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   16.9863   -4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   15.6618   -4.6938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   15.1534   -4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   15.9819   -3.9631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   15.4343   -3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   14.1460   -3.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   13.3752   -3.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   12.0239   -3.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   11.5689   -3.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   12.6445   -3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   13.7943   -3.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   12.5976   -4.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   10.5218   -3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   11.4512   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   16.1246   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   14.8833   -5.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   15.8509   -5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   16.8056   -4.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   18.1117   -4.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   19.1064   -5.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   20.0595   -5.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   18.7502   -6.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   17.9066   -5.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   18.5807   -3.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   16.2826   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   15.3324   -6.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   16.3727   -6.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   14.5118   -6.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   14.0297   -4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   17.2406   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   17.7234   -6.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   18.2221   -4.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   21.6281   -4.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   22.7276   -5.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   22.8086   -6.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   23.5639   -5.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   21.5103   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (218) 
18

>  <CG3:LigDesolv>  (218) 
2.69705

>  <CG3:Clash>  (218) 
0.334404

>  <Binding Affinity Score>  (218) 
-25.68

>  <CG4:HB>  (218) 
-2.595546

>  <FredScore>  (218) 
-11.721224

>  <CG3:Steric>  (218) 
-10.548767

>  <CG3:LigDesolvHB>  (218) 
-3.463261

>  <ID>  (218) 
7

>  <Unaligned Pharm. Score>  (218) 
-1.0

>  <CG3:ProDesolv>  (218) 
1.854897

>  <IC50>  (218) 
47

>  <COVALENT_DIST>  (218) 
3.28

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.2176   19.2624   -7.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   19.1624   -7.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   18.1861   -6.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   17.1394   -5.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   17.0305   -4.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   15.7157   -3.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   15.2389   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   16.1044   -3.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   15.5863   -3.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   14.2961   -3.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   13.4878   -3.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   12.1246   -3.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   11.6293   -3.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   12.6910   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   13.8736   -3.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   12.6135   -4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   10.5670   -4.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   11.5699   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   16.3060   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   14.9428   -3.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   16.0051   -3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   17.1254   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   17.0122   -5.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   18.0803   -6.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   19.0543   -6.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   17.8637   -7.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   16.0283   -6.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769   17.1730   -5.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   18.0794   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   16.3565   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   15.5899   -3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   14.2482   -4.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   14.3830   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   17.8540   -3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   16.2000   -6.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   17.3022   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   20.1460   -8.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   21.3753   -8.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   21.6403   -7.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   22.1400   -8.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   19.8443   -8.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (219) 
19

>  <CG3:LigDesolv>  (219) 
3.522259

>  <CG3:Clash>  (219) 
0.460408

>  <Binding Affinity Score>  (219) 
-25.19

>  <CG4:HB>  (219) 
-2.612457

>  <FredScore>  (219) 
-11.552838

>  <CG3:Steric>  (219) 
-11.126984

>  <CG3:LigDesolvHB>  (219) 
-3.667709

>  <ID>  (219) 
7

>  <Unaligned Pharm. Score>  (219) 
-1.0

>  <CG3:ProDesolv>  (219) 
1.871644

>  <IC50>  (219) 
47

>  <COVALENT_DIST>  (219) 
1.57

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.8593   19.3554   -7.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   19.8439   -6.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   19.1479   -6.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   17.7282   -5.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   17.3827   -4.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   15.9586   -4.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   15.3740   -3.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   16.1511   -3.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   15.5308   -2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   14.2130   -2.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   13.4960   -3.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   12.1330   -3.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   11.7452   -4.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   12.8766   -4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   13.9916   -3.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   12.8889   -4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   10.7003   -4.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   11.5098   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   16.1812   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   15.2728   -4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   16.2492   -4.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   17.6215   -4.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   18.6985   -5.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   19.7421   -5.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   20.3442   -4.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   20.4553   -6.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   18.2429   -6.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   19.2043   -4.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   17.9089   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   16.1414   -4.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   16.0692   -5.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   14.3180   -4.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   15.0836   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   18.0301   -3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   17.1552   -6.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   17.4618   -5.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   21.2747   -7.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   22.1818   -6.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   21.8656   -5.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   23.2459   -6.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   21.5508   -8.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (220) 
20

>  <CG3:LigDesolv>  (220) 
3.427869

>  <CG3:Clash>  (220) 
0.427398

>  <Binding Affinity Score>  (220) 
-21.58

>  <CG4:HB>  (220) 
-2.706005

>  <FredScore>  (220) 
-11.536549

>  <CG3:Steric>  (220) 
-11.542153

>  <CG3:LigDesolvHB>  (220) 
-3.576089

>  <ID>  (220) 
7

>  <Unaligned Pharm. Score>  (220) 
-1.0

>  <CG3:ProDesolv>  (220) 
2.432431

>  <IC50>  (220) 
47

>  <COVALENT_DIST>  (220) 
1.27

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.9322   20.3860   -7.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   19.4657   -7.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   18.1622   -6.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   17.0539   -6.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   16.5801   -5.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   15.2450   -4.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   14.9865   -4.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   16.0029   -4.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   15.6966   -3.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   14.4917   -3.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   13.5259   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   12.1959   -3.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   11.5038   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   12.4035   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   13.6886   -4.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   12.1532   -4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   10.4341   -3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   11.7883   -3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   16.5331   -3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   14.2018   -4.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   14.9366   -5.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   16.3488   -4.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   17.4137   -5.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   17.8259   -7.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   18.6710   -7.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   17.0103   -7.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   17.0657   -5.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   18.3046   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   16.3242   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   14.4731   -5.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   14.9274   -6.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   13.4166   -5.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   13.7488   -4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   17.3093   -4.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   16.2547   -7.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   17.3241   -6.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   19.7751   -7.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   21.0082   -6.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   21.7647   -6.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   21.2957   -6.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   18.9940   -7.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (221) 
21

>  <CG3:LigDesolv>  (221) 
2.532258

>  <CG3:Clash>  (221) 
0.28314

>  <Binding Affinity Score>  (221) 
-23.86

>  <CG4:HB>  (221) 
-2.21152

>  <FredScore>  (221) 
-11.512191

>  <CG3:Steric>  (221) 
-11.360368

>  <CG3:LigDesolvHB>  (221) 
-2.832923

>  <ID>  (221) 
7

>  <Unaligned Pharm. Score>  (221) 
37.19

>  <CG3:ProDesolv>  (221) 
2.077222

>  <IC50>  (221) 
47

>  <COVALENT_DIST>  (221) 
1.91

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.5574   20.9782   -5.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   20.0435   -5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   18.7482   -5.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   17.5845   -5.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   16.5094   -4.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   15.2185   -5.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   14.8272   -4.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   15.7437   -4.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   15.3091   -3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   14.0600   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   13.1978   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   11.8566   -3.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   11.2906   -3.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   12.2837   -4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   13.4968   -4.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   12.1415   -4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   10.2329   -3.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   11.3612   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   16.0679   -3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   14.3332   -5.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   15.1930   -6.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   16.1990   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   17.4303   -5.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   18.4395   -6.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   19.3458   -6.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   18.0422   -7.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   17.1292   -6.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   17.9281   -4.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   15.6812   -4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   14.5971   -6.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   15.6860   -7.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   13.9596   -6.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   13.4789   -5.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   16.8223   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   17.2111   -6.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   17.8458   -5.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   20.3229   -4.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   20.7207   -5.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   20.8342   -6.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   20.9409   -5.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   20.1978   -3.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (222) 
22

>  <CG3:LigDesolv>  (222) 
2.498019

>  <CG3:Clash>  (222) 
0.339227

>  <Binding Affinity Score>  (222) 
-26.46

>  <CG4:HB>  (222) 
-2.444591

>  <FredScore>  (222) 
-11.492201

>  <CG3:Steric>  (222) 
-10.874463

>  <CG3:LigDesolvHB>  (222) 
-3.209424

>  <ID>  (222) 
7

>  <Unaligned Pharm. Score>  (222) 
-1.0

>  <CG3:ProDesolv>  (222) 
2.199031

>  <IC50>  (222) 
47

>  <COVALENT_DIST>  (222) 
3.16

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.0794   21.4853   -4.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   20.4797   -4.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   19.2272   -5.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   17.9841   -5.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   16.9467   -4.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   15.6065   -4.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   15.0915   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   15.9084   -4.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   15.3546   -3.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   14.0703   -3.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   13.3112   -3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   11.9665   -3.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   11.5231   -3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   12.5993   -3.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   13.7376   -4.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   12.5603   -4.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   10.4826   -3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   11.3908   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   16.0357   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   14.8229   -5.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   15.7999   -5.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   16.7826   -4.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   18.0947   -4.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   19.0563   -5.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   20.0170   -5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   18.6747   -6.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463   17.8945   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   18.5896   -3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   16.2873   -3.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   15.2940   -5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   16.2959   -6.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   14.4223   -6.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   13.9892   -4.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   17.2239   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   17.6261   -6.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   18.1430   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   20.6194   -4.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   20.9484   -5.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   21.1085   -6.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   21.0657   -5.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   20.4514   -3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (223) 
23

>  <CG3:LigDesolv>  (223) 
2.587133

>  <CG3:Clash>  (223) 
0.41287

>  <Binding Affinity Score>  (223) 
-21.72

>  <CG4:HB>  (223) 
-2.584355

>  <FredScore>  (223) 
-11.409647

>  <CG3:Steric>  (223) 
-10.525159

>  <CG3:LigDesolvHB>  (223) 
-3.435745

>  <ID>  (223) 
7

>  <Unaligned Pharm. Score>  (223) 
-1.0

>  <CG3:ProDesolv>  (223) 
2.135607

>  <IC50>  (223) 
47

>  <COVALENT_DIST>  (223) 
3.37

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.4302   21.5175   -4.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   20.5640   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   19.3189   -5.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   18.1298   -5.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   16.9933   -4.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   15.7121   -4.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   15.2435   -4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   16.1137   -3.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   15.6039   -3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   14.3180   -3.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   13.5048   -3.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   12.1441   -3.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   11.6423   -3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   12.6969   -4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   13.8821   -4.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   12.6131   -4.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   10.5808   -3.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   11.5954   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   16.3272   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   14.9239   -5.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   15.8465   -6.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   16.7501   -5.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   18.0250   -5.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   19.0913   -6.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   20.0167   -6.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   18.7819   -7.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   17.7895   -5.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   18.4436   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   16.1700   -4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   15.2860   -6.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   16.4167   -7.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.6149   -6.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   14.0292   -5.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   17.2103   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   17.8450   -6.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   18.3322   -4.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   20.7616   -4.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   21.2083   -4.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   21.4201   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   21.3732   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   20.5390   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (224) 
24

>  <CG3:LigDesolv>  (224) 
2.42681

>  <CG3:Clash>  (224) 
0.305651

>  <Binding Affinity Score>  (224) 
-22.59

>  <CG4:HB>  (224) 
-2.492831

>  <FredScore>  (224) 
-11.352207

>  <CG3:Steric>  (224) 
-10.623964

>  <CG3:LigDesolvHB>  (224) 
-3.118443

>  <ID>  (224) 
7

>  <Unaligned Pharm. Score>  (224) 
37.92

>  <CG3:ProDesolv>  (224) 
2.150568

>  <IC50>  (224) 
47

>  <COVALENT_DIST>  (224) 
3.66

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.6730   15.1852   -7.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   16.0725   -7.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   17.2860   -7.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   17.5998   -6.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   18.0003   -5.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   16.8432   -4.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   16.1597   -3.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   16.8509   -3.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   16.1369   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   14.7981   -3.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   14.1692   -3.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   12.8113   -3.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   12.5259   -3.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   13.7185   -3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   14.7660   -3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   13.8150   -4.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   11.5010   -3.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   12.1261   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   16.7202   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   16.6981   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   17.5894   -3.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   18.6923   -4.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   19.3392   -5.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   18.3405   -6.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   18.8865   -7.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   17.8397   -6.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   19.8150   -5.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   20.1262   -6.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   19.4690   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   17.9991   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   17.0142   -4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   15.6545   -3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   17.0504   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   18.7218   -4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   16.6983   -6.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   18.4040   -7.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   15.8427   -8.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   14.5933   -8.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   13.7659   -8.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   14.3616   -8.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   16.6935   -8.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (225) 
25

>  <CG3:LigDesolv>  (225) 
3.367647

>  <CG3:Clash>  (225) 
0.338529

>  <Binding Affinity Score>  (225) 
-23.45

>  <CG4:HB>  (225) 
-2.298846

>  <FredScore>  (225) 
-11.235066

>  <CG3:Steric>  (225) 
-11.472167

>  <CG3:LigDesolvHB>  (225) 
-3.331541

>  <ID>  (225) 
7

>  <Unaligned Pharm. Score>  (225) 
36.71

>  <CG3:ProDesolv>  (225) 
2.161312

>  <IC50>  (225) 
47

>  <COVALENT_DIST>  (225) 
7.65

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -3.0165   15.8091   -9.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   15.7924   -8.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   16.0178   -7.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   15.5200   -6.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   16.6888   -5.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   16.2317   -4.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   15.5861   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   16.3106   -3.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   15.6303   -3.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   14.2970   -3.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   13.6341   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   12.2719   -3.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   11.9478   -3.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   13.1196   -3.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   14.1942   -3.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   13.1849   -4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   10.9137   -3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   11.6087   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   16.2397   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   16.6373   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   17.2698   -4.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   17.7972   -5.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   18.1313   -6.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   16.8991   -7.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   17.2075   -8.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   16.3249   -6.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   18.7308   -6.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   18.7562   -7.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   18.7131   -4.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   18.0685   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   16.5115   -4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   15.7842   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   17.3808   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   17.1198   -6.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   14.9327   -5.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   14.8481   -6.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   15.5174   -9.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   16.4372   -8.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   17.3688   -8.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   16.2927   -9.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   14.5767   -9.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (226) 
26

>  <CG3:LigDesolv>  (226) 
3.352238

>  <CG3:Clash>  (226) 
0.503666

>  <Binding Affinity Score>  (226) 
-26.46

>  <CG4:HB>  (226) 
-2.690157

>  <FredScore>  (226) 
-11.217138

>  <CG3:Steric>  (226) 
-11.206303

>  <CG3:LigDesolvHB>  (226) 
-3.539145

>  <ID>  (226) 
7

>  <Unaligned Pharm. Score>  (226) 
37.87

>  <CG3:ProDesolv>  (226) 
2.362563

>  <IC50>  (226) 
47

>  <COVALENT_DIST>  (226) 
6.09

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.7335   20.6832   -4.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   20.3213   -4.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   19.0304   -5.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   17.8655   -5.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   16.7817   -4.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   15.4930   -4.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   15.0958   -4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   16.0099   -4.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   15.5696   -3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   14.3166   -3.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   13.4571   -3.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   12.1132   -3.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   11.5512   -3.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   12.5497   -3.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   13.7619   -3.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   12.4115   -4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   10.4923   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   11.6136   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   16.3265   -3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   14.6160   -5.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   15.4803   -5.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   16.4751   -4.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   17.7097   -4.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   18.7273   -5.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   19.6347   -5.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   18.3399   -6.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   17.4135   -4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   18.1984   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   15.9492   -3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   14.8858   -5.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   15.9825   -6.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   14.2507   -6.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   13.7561   -4.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   17.0844   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   17.5020   -6.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   18.1227   -4.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   21.3335   -4.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   22.4238   -5.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   22.5566   -6.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   23.2020   -5.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   21.1657   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (227) 
27

>  <CG3:LigDesolv>  (227) 
2.546578

>  <CG3:Clash>  (227) 
0.455781

>  <Binding Affinity Score>  (227) 
-26.6

>  <CG4:HB>  (227) 
-2.497887

>  <FredScore>  (227) 
-11.157874

>  <CG3:Steric>  (227) 
-10.131577

>  <CG3:LigDesolvHB>  (227) 
-3.300873

>  <ID>  (227) 
7

>  <Unaligned Pharm. Score>  (227) 
-1.0

>  <CG3:ProDesolv>  (227) 
1.770103

>  <IC50>  (227) 
47

>  <COVALENT_DIST>  (227) 
3.72

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.9744   19.0476   -7.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   19.5362   -7.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   18.8402   -6.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   17.4204   -5.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   17.0750   -4.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   15.6508   -4.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   15.0663   -3.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   15.8433   -3.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   15.2230   -3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   13.9053   -3.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   13.1882   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   11.8253   -3.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   11.4375   -4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   12.5689   -4.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   13.6838   -3.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   12.5811   -4.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   10.3925   -4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   11.2021   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   15.8735   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   14.9650   -4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   15.9414   -4.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   17.3138   -4.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   18.3907   -5.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   19.4343   -5.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   20.0364   -4.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   20.1475   -6.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   17.9352   -6.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   18.8966   -4.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   17.6011   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   15.8336   -4.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   15.7615   -5.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   14.0103   -4.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   14.7759   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   17.7224   -3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   16.8475   -6.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   17.1540   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   20.9670   -7.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   21.8740   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   21.5579   -5.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   22.9381   -6.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   21.2431   -8.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (228) 
28

>  <CG3:LigDesolv>  (228) 
3.402166

>  <CG3:Clash>  (228) 
0.513991

>  <Binding Affinity Score>  (228) 
-22.57

>  <CG4:HB>  (228) 
-2.640499

>  <FredScore>  (228) 
-11.030684

>  <CG3:Steric>  (228) 
-11.394629

>  <CG3:LigDesolvHB>  (228) 
-3.362406

>  <ID>  (228) 
7

>  <Unaligned Pharm. Score>  (228) 
-1.0

>  <CG3:ProDesolv>  (228) 
2.450693

>  <IC50>  (228) 
47

>  <COVALENT_DIST>  (228) 
1.33

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.9125   19.4439   -7.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   19.9318   -6.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   19.2282   -5.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   17.8002   -5.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   17.4288   -4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   15.9967   -3.9971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   15.3930   -3.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   16.1509   -3.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   15.5124   -2.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   14.1926   -3.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   13.4951   -3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   12.1356   -3.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   11.7696   -4.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   12.9117   -4.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   14.0107   -3.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   12.9414   -4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   10.7307   -4.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   11.5006   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   16.1478   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   15.3203   -3.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   16.3183   -4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   17.6787   -4.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   18.7807   -4.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   19.8216   -5.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   20.4022   -4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   20.5544   -6.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   18.3485   -5.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   19.2835   -4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   17.9462   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   16.2095   -3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   16.1628   -5.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   14.3774   -4.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   15.1104   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   18.0554   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   17.2489   -6.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   17.5262   -5.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   21.3702   -6.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   22.2541   -6.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   21.9141   -5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   23.3223   -6.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   21.6704   -7.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (229) 
29

>  <CG3:LigDesolv>  (229) 
3.462691

>  <CG3:Clash>  (229) 
0.518339

>  <Binding Affinity Score>  (229) 
-22.61

>  <CG4:HB>  (229) 
-2.794446

>  <FredScore>  (229) 
-10.991048

>  <CG3:Steric>  (229) 
-11.2758

>  <CG3:LigDesolvHB>  (229) 
-3.529335

>  <ID>  (229) 
7

>  <Unaligned Pharm. Score>  (229) 
37.86

>  <CG3:ProDesolv>  (229) 
2.627504

>  <IC50>  (229) 
47

>  <COVALENT_DIST>  (229) 
1.54

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.3917   20.9102   -4.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   20.6431   -4.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   19.4145   -5.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   18.2094   -5.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   17.0704   -4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   15.7838   -4.9736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   15.2827   -4.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   16.1280   -3.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   15.5867   -3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   14.2903   -3.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   13.5030   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   12.1400   -3.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   11.6694   -3.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   12.7467   -4.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   13.9137   -4.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   12.6896   -4.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   10.6113   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   11.5698   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   16.2905   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   15.0291   -5.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   15.9805   -6.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   16.8625   -5.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   18.1566   -5.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   19.2232   -6.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   20.1597   -6.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   18.9310   -7.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   17.9487   -6.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   18.5614   -4.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   16.2766   -4.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   15.4412   -6.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   16.5631   -7.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   14.7266   -6.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   14.1322   -5.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   17.2655   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   17.9419   -6.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   18.3851   -4.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   21.7058   -4.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   22.8528   -5.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   22.9938   -5.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   23.6700   -5.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   21.5279   -4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (230) 
30

>  <CG3:LigDesolv>  (230) 
2.542086

>  <CG3:Clash>  (230) 
0.288439

>  <Binding Affinity Score>  (230) 
-24.69

>  <CG4:HB>  (230) 
-2.477367

>  <FredScore>  (230) 
-10.934373

>  <CG3:Steric>  (230) 
-10.28153

>  <CG3:LigDesolvHB>  (230) 
-2.983066

>  <ID>  (230) 
7

>  <Unaligned Pharm. Score>  (230) 
37.99

>  <CG3:ProDesolv>  (230) 
1.977065

>  <IC50>  (230) 
47

>  <COVALENT_DIST>  (230) 
3.27

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.5277   19.9815   -7.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   19.0320   -6.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   17.7413   -6.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   16.5994   -6.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   16.1279   -4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   14.7717   -4.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   14.4638   -4.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   15.4470   -4.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   15.0928   -3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   13.8677   -3.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   12.9367   -3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   11.5983   -3.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   10.9500   -3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   11.8868   -3.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   13.1497   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   11.6752   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    9.8812   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   11.1572   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   15.9036   -3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   13.7668   -4.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   14.5496   -5.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   15.9496   -4.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   17.0504   -5.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   17.4563   -6.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   18.3251   -7.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   16.6519   -7.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   16.7402   -5.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   17.9356   -4.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   15.9247   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   14.1164   -4.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   14.5503   -6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   12.9766   -5.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   13.3132   -3.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   16.8383   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   15.8114   -6.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   16.8317   -6.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   19.2892   -6.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   20.5050   -6.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   21.2856   -6.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   20.7545   -6.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   18.4853   -7.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (231) 
31

>  <CG3:LigDesolv>  (231) 
2.456404

>  <CG3:Clash>  (231) 
0.577566

>  <Binding Affinity Score>  (231) 
-24.34

>  <CG4:HB>  (231) 
-2.207696

>  <FredScore>  (231) 
-10.908711

>  <CG3:Steric>  (231) 
-10.653453

>  <CG3:LigDesolvHB>  (231) 
-3.200704

>  <ID>  (231) 
7

>  <Unaligned Pharm. Score>  (231) 
-1.0

>  <CG3:ProDesolv>  (231) 
2.119172

>  <IC50>  (231) 
47

>  <COVALENT_DIST>  (231) 
2.5

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.3769   19.7564   -7.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   19.9072   -6.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   18.8921   -6.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   17.5167   -6.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   16.7833   -5.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   15.3856   -5.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   14.9726   -4.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   15.8820   -4.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   15.4269   -3.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   14.1629   -3.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   13.3087   -3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   11.9564   -3.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   11.4035   -3.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   12.4164   -4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   13.6283   -4.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   12.2879   -4.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   10.3399   -3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   11.4457   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   16.1805   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   14.4534   -5.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   15.3183   -6.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   16.6887   -5.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   17.8223   -6.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   19.1007   -6.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   19.5234   -5.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   19.8745   -6.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   17.5135   -7.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   18.0364   -6.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   16.6916   -4.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   14.9208   -5.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   15.3596   -7.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   13.6584   -6.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   13.9965   -4.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   17.3417   -4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   17.0327   -7.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   17.4863   -6.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   21.2570   -6.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   21.4295   -4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   20.5877   -4.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   22.3958   -4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   22.0717   -6.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (232) 
32

>  <CG3:LigDesolv>  (232) 
3.323436

>  <CG3:Clash>  (232) 
0.337261

>  <Binding Affinity Score>  (232) 
-21.66

>  <CG4:HB>  (232) 
-2.613272

>  <FredScore>  (232) 
-10.857758

>  <CG3:Steric>  (232) 
-10.779037

>  <CG3:LigDesolvHB>  (232) 
-3.40043

>  <ID>  (232) 
7

>  <Unaligned Pharm. Score>  (232) 
-1.0

>  <CG3:ProDesolv>  (232) 
2.274286

>  <IC50>  (232) 
47

>  <COVALENT_DIST>  (232) 
2.49

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.5593   19.8014   -5.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   19.7466   -5.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   18.5681   -5.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   17.2832   -5.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   16.2229   -4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   14.9078   -4.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   14.5322   -4.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   15.4711   -3.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   15.0519   -3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   13.7987   -3.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   12.9140   -3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   11.5631   -3.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   10.9734   -4.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   11.9613   -4.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   13.1953   -4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   11.8019   -5.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    9.9049   -4.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   11.0765   -3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   15.8285   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   13.9422   -5.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   14.7856   -5.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   15.9845   -4.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   17.2002   -5.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   18.5139   -4.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   18.6750   -3.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   19.3706   -5.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   17.1328   -6.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118   17.1977   -4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   15.7019   -3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   14.2308   -5.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   15.0939   -6.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   13.3729   -6.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   13.2409   -4.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   16.5708   -3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   17.0085   -6.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   17.3630   -5.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   21.0178   -5.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   22.1149   -5.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   22.0659   -6.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   23.0763   -5.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   21.0268   -4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (233) 
33

>  <CG3:LigDesolv>  (233) 
3.187945

>  <CG3:Clash>  (233) 
0.339361

>  <Binding Affinity Score>  (233) 
-18.46

>  <CG4:HB>  (233) 
-2.297139

>  <FredScore>  (233) 
-10.818821

>  <CG3:Steric>  (233) 
-10.633757

>  <CG3:LigDesolvHB>  (233) 
-2.998261

>  <ID>  (233) 
7

>  <Unaligned Pharm. Score>  (233) 
-1.0

>  <CG3:ProDesolv>  (233) 
1.58303

>  <IC50>  (233) 
47

>  <COVALENT_DIST>  (233) 
3.16

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.4460   14.6308   -7.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   15.5180   -7.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   16.7315   -7.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   17.0453   -6.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   17.4458   -5.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   16.2887   -4.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   15.6052   -3.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   16.2964   -3.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   15.5824   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   14.2436   -3.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   13.6147   -3.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   12.2568   -3.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   11.9714   -3.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   13.1640   -3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   14.2115   -3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   13.2605   -4.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   10.9465   -3.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   11.5716   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   16.1657   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   16.1436   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   17.0349   -3.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   18.1378   -4.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   18.7847   -5.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   17.7860   -6.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   18.3320   -7.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   17.2852   -6.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   19.2605   -5.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   19.5717   -6.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   18.9145   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   17.4446   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   16.4597   -4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   15.1000   -3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   16.4959   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   18.1673   -4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   16.1439   -6.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   17.8495   -7.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   15.2882   -8.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   14.0388   -8.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   13.2114   -8.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   13.8071   -8.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   16.1390   -8.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (234) 
34

>  <CG3:LigDesolv>  (234) 
3.456693

>  <CG3:Clash>  (234) 
0.491859

>  <Binding Affinity Score>  (234) 
-26.28

>  <CG4:HB>  (234) 
-2.694773

>  <FredScore>  (234) 
-10.737172

>  <CG3:Steric>  (234) 
-10.851832

>  <CG3:LigDesolvHB>  (234) 
-3.401002

>  <ID>  (234) 
7

>  <Unaligned Pharm. Score>  (234) 
37.61

>  <CG3:ProDesolv>  (234) 
2.261885

>  <IC50>  (234) 
47

>  <COVALENT_DIST>  (234) 
8.04

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.8891   19.0279   -7.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   19.0494   -7.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   17.9472   -6.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   16.6558   -6.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   15.8974   -5.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   14.5746   -5.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   14.3465   -4.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   15.3849   -4.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   15.1085   -3.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   13.9150   -3.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   12.9262   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   11.6001   -3.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   10.8796   -3.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   11.7569   -4.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   13.0573   -4.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   11.4818   -4.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    9.8081   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   11.2131   -3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   15.9621   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   13.4962   -5.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   14.1836   -6.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   15.5962   -5.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   16.6053   -6.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   17.9838   -6.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   18.4347   -5.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357   18.6693   -7.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   16.2425   -7.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   16.7015   -6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   15.5773   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   13.6674   -5.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   14.1932   -7.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   12.7214   -6.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   13.0363   -4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   16.5183   -4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   16.1037   -7.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   16.7722   -6.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   20.3359   -7.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   21.2153   -8.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   20.9820   -8.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   22.1755   -8.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   20.5324   -6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (235) 
35

>  <CG3:LigDesolv>  (235) 
3.273201

>  <CG3:Clash>  (235) 
0.337747

>  <Binding Affinity Score>  (235) 
-16.06

>  <CG4:HB>  (235) 
-1.965027

>  <FredScore>  (235) 
-10.46872

>  <CG3:Steric>  (235) 
-10.763073

>  <CG3:LigDesolvHB>  (235) 
-3.142499

>  <ID>  (235) 
7

>  <Unaligned Pharm. Score>  (235) 
36.2

>  <CG3:ProDesolv>  (235) 
1.790931

>  <IC50>  (235) 
47

>  <COVALENT_DIST>  (235) 
2.42

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.4343   21.5656   -4.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   20.5408   -4.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   19.3550   -5.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   18.0863   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   16.9894   -4.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   15.6652   -4.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   15.0592   -4.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   15.8127   -3.9026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   15.1708   -3.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   13.8514   -3.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   13.1583   -3.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   11.8003   -3.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   11.4392   -3.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   12.5826   -4.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   13.6777   -4.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   12.6158   -4.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   10.4022   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   11.1634   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   15.8028   -3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   15.0015   -5.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   16.0502   -6.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   16.9108   -5.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   18.2685   -5.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   19.2847   -5.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   20.2640   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   19.0045   -6.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   18.1494   -5.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   18.6717   -4.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   16.3506   -4.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   15.5928   -6.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   16.6293   -7.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   14.6739   -6.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   14.1294   -5.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   17.1554   -3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   17.8304   -6.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   18.1718   -4.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   20.5793   -3.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   20.9563   -4.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   21.2280   -5.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   21.0043   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   20.3006   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (236) 
36

>  <CG3:LigDesolv>  (236) 
2.704163

>  <CG3:Clash>  (236) 
0.380438

>  <Binding Affinity Score>  (236) 
-21.57

>  <CG4:HB>  (236) 
-2.445308

>  <FredScore>  (236) 
-10.36492

>  <CG3:Steric>  (236) 
-10.506445

>  <CG3:LigDesolvHB>  (236) 
-2.949616

>  <ID>  (236) 
7

>  <Unaligned Pharm. Score>  (236) 
-1.0

>  <CG3:ProDesolv>  (236) 
2.451848

>  <IC50>  (236) 
47

>  <COVALENT_DIST>  (236) 
4.2

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.4466   21.5767   -5.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   20.5196   -5.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   19.2544   -5.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   17.9972   -5.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   17.0276   -4.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   15.6618   -4.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   15.1479   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   15.9491   -4.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   15.3972   -3.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   14.1285   -3.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   13.3844   -3.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   12.0577   -3.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   11.6260   -3.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   12.6916   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   13.8111   -3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   12.6580   -4.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   10.6003   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   11.4860   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   16.0654   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   14.8566   -5.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   15.8385   -6.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   16.8833   -4.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   18.1961   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   19.0889   -6.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   20.0575   -6.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   18.6502   -7.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   17.9956   -5.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   18.7472   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   16.4472   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   15.3507   -6.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   16.2761   -7.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   14.3961   -6.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   14.0661   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   17.3588   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   17.5815   -6.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   18.1511   -5.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   20.6088   -4.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   20.1077   -3.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   19.6445   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   20.1434   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   21.0785   -4.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (237) 
37

>  <CG3:LigDesolv>  (237) 
2.831242

>  <CG3:Clash>  (237) 
0.412122

>  <Binding Affinity Score>  (237) 
-24.77

>  <CG4:HB>  (237) 
-2.6182

>  <FredScore>  (237) 
-10.168623

>  <CG3:Steric>  (237) 
-9.458776

>  <CG3:LigDesolvHB>  (237) 
-3.420696

>  <ID>  (237) 
7

>  <Unaligned Pharm. Score>  (237) 
-1.0

>  <CG3:ProDesolv>  (237) 
2.085684

>  <IC50>  (237) 
47

>  <COVALENT_DIST>  (237) 
4.59

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -4.0871   12.0083   -4.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   13.0146   -5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   14.3122   -5.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   14.7112   -4.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   15.3825   -5.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   16.1358   -4.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   15.5947   -4.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   16.4077   -3.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   15.8278   -2.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   14.5201   -2.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   13.7660   -3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   12.4020   -3.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   11.9709   -4.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   13.0753   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   14.2181   -4.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   13.0517   -5.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   10.9183   -4.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   11.8057   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   16.5064   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   17.5738   -4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   17.6972   -5.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   16.4744   -6.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   16.1073   -6.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   15.4244   -5.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   15.0802   -6.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   16.1246   -5.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   16.9995   -7.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   15.4229   -7.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   16.6839   -7.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   18.6329   -6.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   17.6699   -4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   17.9883   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   18.1027   -5.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   14.6270   -6.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   15.3959   -3.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   13.8676   -4.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805   12.8237   -6.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708   12.2608   -5.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766   11.9513   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   12.0943   -6.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   13.1450   -7.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (238) 
38

>  <CG3:LigDesolv>  (238) 
3.312124

>  <CG3:Clash>  (238) 
0.492143

>  <Binding Affinity Score>  (238) 
-25.28

>  <CG4:HB>  (238) 
-2.407123

>  <FredScore>  (238) 
-10.038999

>  <CG3:Steric>  (238) 
-10.827879

>  <CG3:LigDesolvHB>  (238) 
-2.735325

>  <ID>  (238) 
7

>  <Unaligned Pharm. Score>  (238) 
37.35

>  <CG3:ProDesolv>  (238) 
2.127061

>  <IC50>  (238) 
47

>  <COVALENT_DIST>  (238) 
11.25

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -4.4510   12.4769   -4.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   13.5458   -5.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   14.7541   -5.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   14.9640   -4.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   15.4541   -5.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   16.0486   -4.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   15.3429   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   16.0099   -3.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   15.2722   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   13.9302   -2.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   13.3260   -3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   11.9721   -3.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   11.7144   -4.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   12.9213   -4.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   13.9488   -4.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   13.0401   -5.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   10.6968   -4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   11.2715   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   15.8364   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   17.5129   -4.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   17.8398   -5.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   16.6230   -6.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   16.4726   -6.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   15.9556   -5.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093   15.7557   -6.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   16.7050   -5.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   17.4276   -7.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   15.7640   -7.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   16.7123   -7.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   18.7684   -6.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   17.9529   -4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   17.9423   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   17.9038   -5.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   14.6248   -6.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   15.7013   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   14.0593   -4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196   13.5380   -6.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750   13.1619   -5.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091   12.8683   -4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   13.1357   -6.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   13.8372   -7.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (239) 
39

>  <CG3:LigDesolv>  (239) 
3.261042

>  <CG3:Clash>  (239) 
0.485434

>  <Binding Affinity Score>  (239) 
-25.72

>  <CG4:HB>  (239) 
-2.301928

>  <FredScore>  (239) 
-9.897666

>  <CG3:Steric>  (239) 
-11.062645

>  <CG3:LigDesolvHB>  (239) 
-2.373887

>  <ID>  (239) 
7

>  <Unaligned Pharm. Score>  (239) 
38.12

>  <CG3:ProDesolv>  (239) 
2.094318

>  <IC50>  (239) 
47

>  <COVALENT_DIST>  (239) 
10.75

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -4.4450   12.1957   -4.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   13.2133   -5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   14.4786   -4.9202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   14.8184   -4.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   15.3647   -5.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   16.0760   -4.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   15.4799   -4.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   16.2501   -3.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   15.6173   -3.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   14.2927   -2.9926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   13.5830   -3.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   12.2160   -3.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   11.8383   -4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   12.9803   -4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   14.0915   -4.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   13.0020   -4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   10.7921   -4.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   11.5838   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   16.2625   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   17.5289   -4.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   17.7196   -5.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   16.4588   -6.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   16.1712   -6.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   15.6090   -5.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   15.3126   -5.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   16.3672   -4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   17.0787   -7.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   15.4383   -7.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   16.5758   -7.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   18.6303   -5.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   17.7899   -4.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   17.9937   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   17.9692   -5.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   14.5454   -5.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   15.5630   -3.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   13.9642   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   13.0744   -5.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2615   12.6223   -5.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2049   12.3633   -4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176   12.4989   -5.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962   13.3425   -6.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (240) 
40

>  <CG3:LigDesolv>  (240) 
3.292526

>  <CG3:Clash>  (240) 
0.571668

>  <Binding Affinity Score>  (240) 
-27.15

>  <CG4:HB>  (240) 
-2.505534

>  <FredScore>  (240) 
-9.872921

>  <CG3:Steric>  (240) 
-10.070412

>  <CG3:LigDesolvHB>  (240) 
-3.111841

>  <ID>  (240) 
7

>  <Unaligned Pharm. Score>  (240) 
38.24

>  <CG3:ProDesolv>  (240) 
1.950672

>  <IC50>  (240) 
47

>  <COVALENT_DIST>  (240) 
11.33

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -4.4861   19.7794   -5.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   19.0541   -5.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   17.7510   -6.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   16.8203   -6.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   15.5928   -5.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   14.5012   -5.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   14.3718   -4.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   15.4772   -4.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   15.2957   -3.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   14.1412   -3.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   13.0823   -3.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   11.7719   -3.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   10.9636   -4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   11.7678   -4.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   13.1134   -4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   11.4155   -5.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    9.8892   -3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   11.4510   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   16.2011   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   13.4888   -6.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   14.0692   -6.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   14.9672   -5.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   15.9837   -6.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720   17.1700   -6.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   17.9152   -7.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   16.8613   -7.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   15.4943   -6.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776   16.3648   -5.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   14.3194   -4.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   13.2858   -7.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   14.6408   -7.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   13.2931   -7.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   12.5514   -5.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   15.8666   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   16.5363   -7.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   17.2845   -5.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   19.6111   -5.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   20.2573   -5.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   20.3669   -6.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   20.6881   -5.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   19.4811   -4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (241) 
41

>  <CG3:LigDesolv>  (241) 
2.437795

>  <CG3:Clash>  (241) 
0.380104

>  <Binding Affinity Score>  (241) 
-17.71

>  <CG4:HB>  (241) 
-1.931274

>  <FredScore>  (241) 
-9.811641

>  <CG3:Steric>  (241) 
-10.254821

>  <CG3:LigDesolvHB>  (241) 
-2.343156

>  <ID>  (241) 
7

>  <Unaligned Pharm. Score>  (241) 
-1.0

>  <CG3:ProDesolv>  (241) 
1.899711

>  <IC50>  (241) 
47

>  <COVALENT_DIST>  (241) 
3.52

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -5.7472   13.8589   -5.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   13.9397   -5.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   15.1327   -5.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   15.2782   -4.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   15.9296   -5.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   16.4452   -4.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   15.6938   -3.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   16.3022   -3.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   15.5215   -2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   14.1866   -3.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   13.6415   -3.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   12.3097   -3.9578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   12.1141   -4.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   13.3389   -4.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   14.3132   -4.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   13.5041   -5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   11.1223   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   11.5836   -3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   16.0392   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   17.8981   -4.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   18.2827   -4.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   17.1970   -5.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   17.0823   -6.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   16.3976   -5.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   16.2384   -5.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   17.0257   -4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   18.0740   -6.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   16.4981   -7.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   17.4243   -6.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   19.2839   -5.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   18.2694   -4.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   18.1840   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   18.3899   -4.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   15.2068   -5.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   15.8927   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   14.3241   -3.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   12.6794   -4.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   11.5672   -5.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   11.5974   -6.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   10.6118   -5.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   12.6893   -3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (242) 
42

>  <CG3:LigDesolv>  (242) 
3.217852

>  <CG3:Clash>  (242) 
0.527966

>  <Binding Affinity Score>  (242) 
-26.6

>  <CG4:HB>  (242) 
-2.566343

>  <FredScore>  (242) 
-9.646095

>  <CG3:Steric>  (242) 
-9.994168

>  <CG3:LigDesolvHB>  (242) 
-2.758126

>  <ID>  (242) 
7

>  <Unaligned Pharm. Score>  (242) 
37.42

>  <CG3:ProDesolv>  (242) 
1.926725

>  <IC50>  (242) 
47

>  <COVALENT_DIST>  (242) 
10.88

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.8656   20.4504   -5.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   19.4608   -5.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   18.1567   -5.9106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   17.0479   -5.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   15.9263   -4.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   14.6809   -5.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   14.3560   -4.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   15.3271   -4.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   14.9563   -3.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   13.7250   -3.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   12.8066   -3.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   11.4659   -3.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   10.8334   -3.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   11.7826   -4.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   13.0371   -4.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   11.5846   -4.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    9.7654   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   11.0135   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   15.7577   -3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   13.7579   -5.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   14.5492   -6.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   15.5315   -5.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   16.7132   -5.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   17.7750   -6.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   18.6440   -6.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   17.3995   -7.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   16.3612   -6.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   17.1824   -4.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434   14.9761   -4.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   13.9007   -6.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   15.0661   -7.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   13.4296   -6.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   12.8767   -5.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   16.2299   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   16.6966   -6.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   17.3637   -5.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   19.6803   -4.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   19.0837   -3.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   18.4498   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   19.2066   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   20.3198   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (243) 
43

>  <CG3:LigDesolv>  (243) 
2.494684

>  <CG3:Clash>  (243) 
0.568749

>  <Binding Affinity Score>  (243) 
-27.2

>  <CG4:HB>  (243) 
-2.182952

>  <FredScore>  (243) 
-9.524246

>  <CG3:Steric>  (243) 
-9.193531

>  <CG3:LigDesolvHB>  (243) 
-2.914288

>  <ID>  (243) 
7

>  <Unaligned Pharm. Score>  (243) 
-1.0

>  <CG3:ProDesolv>  (243) 
1.703092

>  <IC50>  (243) 
47

>  <COVALENT_DIST>  (243) 
5.12

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -3.4236   20.3995   -5.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   19.4655   -5.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   18.1393   -5.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   17.1031   -5.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   15.9707   -4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   14.7743   -4.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   14.5511   -4.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   15.5898   -4.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   15.3177   -3.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   14.1286   -3.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   13.1393   -3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   11.8170   -3.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   11.0948   -3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   11.9670   -3.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   13.2662   -3.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   11.6896   -4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   10.0257   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   11.4335   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   16.1714   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   13.7772   -5.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   14.4678   -6.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   15.4658   -4.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   16.5714   -5.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   17.6524   -6.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   18.4703   -6.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   17.2618   -7.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   16.1427   -5.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202   17.0445   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   14.9050   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   13.7565   -6.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   14.9705   -7.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   13.4669   -6.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   12.8935   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   16.3059   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   16.7367   -6.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   17.4967   -5.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   19.7817   -4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   19.2034   -2.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   18.5139   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   19.3959   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   20.4747   -4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (244) 
44

>  <CG3:LigDesolv>  (244) 
2.421233

>  <CG3:Clash>  (244) 
0.622961

>  <Binding Affinity Score>  (244) 
-27.43

>  <CG4:HB>  (244) 
-2.209482

>  <FredScore>  (244) 
-9.444554

>  <CG3:Steric>  (244) 
-8.916597

>  <CG3:LigDesolvHB>  (244) 
-2.962336

>  <ID>  (244) 
7

>  <Unaligned Pharm. Score>  (244) 
-1.0

>  <CG3:ProDesolv>  (244) 
1.599667

>  <IC50>  (244) 
47

>  <COVALENT_DIST>  (244) 
5.24

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.2121   18.2994   -8.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   18.7017   -8.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   18.1440   -7.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   17.0548   -6.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   17.5470   -4.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   16.4005   -3.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   15.6460   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   16.2541   -3.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   15.4703   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   14.1326   -3.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   13.5880   -3.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   12.2539   -3.6815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   12.0597   -4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   13.2878   -4.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   14.2627   -3.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   13.4548   -4.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   11.0665   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   11.5254   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   15.9878   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   16.2063   -3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   17.2219   -3.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   18.3317   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   19.2988   -5.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   18.7152   -6.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   19.4921   -7.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   17.9151   -6.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   19.6295   -4.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   20.1958   -5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   18.9092   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   17.5862   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   16.7633   -4.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   15.1822   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   16.4243   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   18.1752   -4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   16.2560   -6.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   16.6321   -6.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   19.8533   -8.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   21.0108   -8.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   21.0957   -8.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   21.8917   -9.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   19.7297   -9.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (245) 
45

>  <CG3:LigDesolv>  (245) 
3.552561

>  <CG3:Clash>  (245) 
0.57859

>  <Binding Affinity Score>  (245) 
-22.45

>  <CG4:HB>  (245) 
-2.549912

>  <FredScore>  (245) 
-9.303238

>  <CG3:Steric>  (245) 
-10.222334

>  <CG3:LigDesolvHB>  (245) 
-2.935468

>  <ID>  (245) 
7

>  <Unaligned Pharm. Score>  (245) 
38.08

>  <CG3:ProDesolv>  (245) 
2.273324

>  <IC50>  (245) 
47

>  <COVALENT_DIST>  (245) 
1.86

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.4710   20.0262   -6.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   19.6426   -6.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   18.3130   -6.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   17.1388   -6.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   16.2231   -5.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   14.8876   -5.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   14.5289   -4.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   15.4262   -4.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   15.0251   -4.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   13.8272   -3.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   12.9818   -3.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   11.6905   -3.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   11.1276   -3.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   12.0717   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   13.2510   -4.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   11.9196   -4.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   10.1065   -3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   11.2254   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   15.7673   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   13.9312   -6.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   14.7723   -7.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   15.9284   -6.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   17.1374   -6.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   17.9871   -7.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   18.8961   -7.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   17.4509   -8.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   16.8137   -7.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   17.7687   -5.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   15.5502   -5.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   14.2021   -7.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   15.1221   -7.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   13.4217   -7.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   13.1800   -5.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   16.6724   -4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   16.6248   -7.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   17.4100   -6.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   20.6703   -6.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   21.6323   -7.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   21.6515   -8.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   22.4144   -8.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   20.6178   -6.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (246) 
46

>  <CG3:LigDesolv>  (246) 
3.542771

>  <CG3:Clash>  (246) 
0.489865

>  <Binding Affinity Score>  (246) 
-20.5

>  <CG4:HB>  (246) 
-2.419989

>  <FredScore>  (246) 
-8.339513

>  <CG3:Steric>  (246) 
-9.101062

>  <CG3:LigDesolvHB>  (246) 
-2.999138

>  <ID>  (246) 
7

>  <Unaligned Pharm. Score>  (246) 
-1.0

>  <CG3:ProDesolv>  (246) 
2.148039

>  <IC50>  (246) 
47

>  <COVALENT_DIST>  (246) 
2.11

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.9391   17.2366   -7.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   17.5256   -7.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   17.7174   -5.8843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   17.6695   -4.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   16.6998   -3.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   15.3277   -3.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   14.9015   -3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   15.8129   -3.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   15.3452   -3.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   14.0665   -3.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   13.2110   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   11.8454   -3.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   11.2954   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   12.3239   -3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   13.5425   -3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   12.2012   -3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   10.2226   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   11.3241   -3.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   16.1008   -3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   14.3837   -4.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   15.2549   -4.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   16.5569   -3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   17.7743   -4.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   18.0624   -5.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   19.1270   -5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   17.4897   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   17.6416   -3.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   18.6496   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   16.4430   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   14.7860   -3.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   15.4257   -5.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   13.6927   -4.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   13.7980   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   17.0907   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   17.3837   -5.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   18.6644   -4.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   17.6887   -8.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   16.9782   -9.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   16.2947   -9.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   17.0546  -10.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   18.3804   -8.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (247) 
47

>  <CG3:LigDesolv>  (247) 
3.311197

>  <CG3:Clash>  (247) 
0.711615

>  <Binding Affinity Score>  (247) 
-23.23

>  <CG4:HB>  (247) 
-2.376617

>  <FredScore>  (247) 
-8.243508

>  <CG3:Steric>  (247) 
-8.865801

>  <CG3:LigDesolvHB>  (247) 
-2.945556

>  <ID>  (247) 
7

>  <Unaligned Pharm. Score>  (247) 
-1.0

>  <CG3:ProDesolv>  (247) 
1.921653

>  <IC50>  (247) 
47

>  <COVALENT_DIST>  (247) 
5.35

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.6501   17.0912   -9.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   17.4263   -8.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   16.9964   -7.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   16.1528   -6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   16.9209   -5.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   15.9796   -3.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   15.4332   -3.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   16.2462   -3.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   15.6610   -3.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   14.3478   -3.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   13.5940   -3.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   12.2251   -3.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   11.7960   -3.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   12.9064   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   14.0512   -3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   12.8856   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   10.7403   -3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   11.6246   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   16.3398   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   15.7601   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   16.5143   -3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   17.6286   -4.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   18.3085   -5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   17.4682   -6.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   18.0561   -7.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   16.5872   -6.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   18.5687   -5.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   19.2536   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   18.3924   -3.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   16.9084   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   15.8457   -4.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   14.6948   -3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   16.1846   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   17.6599   -5.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   15.2680   -6.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   15.7963   -6.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   18.3451   -9.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   19.5492   -9.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   19.8402   -9.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   20.2674  -10.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   18.0189   -9.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (248) 
48

>  <CG3:LigDesolv>  (248) 
3.316198

>  <CG3:Clash>  (248) 
0.718295

>  <Binding Affinity Score>  (248) 
-25.39

>  <CG4:HB>  (248) 
-2.63742

>  <FredScore>  (248) 
-7.838519

>  <CG3:Steric>  (248) 
-7.927084

>  <CG3:LigDesolvHB>  (248) 
-3.540378

>  <ID>  (248) 
7

>  <Unaligned Pharm. Score>  (248) 
37.56

>  <CG3:ProDesolv>  (248) 
2.231871

>  <IC50>  (248) 
47

>  <COVALENT_DIST>  (248) 
3.86

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    1.4609   20.7204   -6.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   20.8239   -6.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   19.8643   -6.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   18.5932   -5.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   18.2843   -4.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   18.6053   -4.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   18.8718   -5.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   20.0028   -6.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   20.9724   -6.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   20.0443   -7.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   17.9773   -6.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   19.1740   -6.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   19.4878   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   17.4000   -3.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   16.2345   -4.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   16.8477   -3.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   16.1367   -3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   16.7559   -2.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   16.0149   -2.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   14.7113   -2.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   14.1535   -3.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   12.8460   -3.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   12.6272   -4.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   13.8124   -4.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   14.7856   -3.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   13.9523   -5.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   11.6493   -4.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   12.1502   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   16.5403   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   15.7596   -5.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   15.4898   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   17.5458   -2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   17.2075   -4.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   18.8929   -3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   17.8185   -6.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   18.5737   -5.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   22.0539   -7.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   23.1934   -6.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   23.2083   -6.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   24.1278   -7.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   21.9992   -7.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 16  1  0
  5 34  1  0
  6  7  1  0
  6 14  1  0
  6 13  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 14 15  1  0
 14 32  1  0
 14 33  1  0
 15 16  1  0
 15 30  1  0
 15 31  1  0
 16 17  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (249) 
49

>  <AlignmentState>  (249) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (249) 
3.90148

>  <CG3:Clash>  (249) 
0.437452

>  <Binding Affinity Score>  (249) 
-12.69

>  <CG4:HB>  (249) 
-2.278118

>  <FredScore>  (249) 
-7.777506

>  <CG3:Steric>  (249) 
-10.156447

>  <CG3:LigDesolvHB>  (249) 
-2.472598

>  <ID>  (249) 
7

>  <Unaligned Pharm. Score>  (249) 
46.75

>  <CG3:ProDesolv>  (249) 
2.790725

>  <IC50>  (249) 
47

>  <COVALENT_DIST>  (249) 
1.41

$$$$
7
     RDKit          3D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.0411   17.1947   -7.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   17.4252   -7.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   17.4792   -6.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   17.3477   -4.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   16.2649   -3.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   14.9339   -4.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   14.5220   -3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   15.4408   -3.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   14.9869   -3.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   13.7159   -3.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   12.8525   -3.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   11.4916   -3.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   10.9306   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   11.9473   -4.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   13.1698   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   11.8144   -4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    9.8594   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   10.9802   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   15.7481   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   13.9814   -4.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   14.8397   -5.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   16.0725   -4.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   17.3187   -4.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   17.7550   -6.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   18.8307   -6.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   17.2345   -6.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   17.1503   -4.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   18.1390   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   15.8513   -3.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   14.3129   -4.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   15.1097   -6.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   13.3784   -5.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   13.3068   -3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   16.5692   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   17.1295   -5.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   18.2983   -4.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   17.6697   -8.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   17.0746   -9.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   16.4239   -9.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   17.2150  -10.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   18.3253   -8.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5 22  1  0
  5 34  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 22  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 37 38  2  0
 37 41  1  0
 38 39  1  0
 38 40  1  0
M  END
>  <Pose Index>  (250) 
50

>  <CG3:LigDesolv>  (250) 
3.420921

>  <CG3:Clash>  (250) 
0.845168

>  <Binding Affinity Score>  (250) 
-26.84

>  <CG4:HB>  (250) 
-2.2086

>  <FredScore>  (250) 
-7.73574

>  <CG3:Steric>  (250) 
-8.817665

>  <CG3:LigDesolvHB>  (250) 
-2.962671

>  <ID>  (250) 
7

>  <Unaligned Pharm. Score>  (250) 
-1.0

>  <CG3:ProDesolv>  (250) 
1.987108

>  <IC50>  (250) 
47

>  <COVALENT_DIST>  (250) 
4.91

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3586   20.9810   -6.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   19.9488   -5.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   18.9692   -5.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   17.5671   -5.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   16.9662   -4.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   15.5561   -4.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   15.0611   -3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   15.9165   -3.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   15.3817   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   14.0833   -3.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   13.2858   -3.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   11.9183   -3.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   11.4373   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   12.5125   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   13.6890   -3.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   12.4479   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   10.3742   -3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   11.3518   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   16.0936   -3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   14.9003   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   17.1504   -4.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   18.6166   -4.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   19.1795   -5.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   20.2277   -6.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   18.6529   -6.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   19.2089   -3.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   18.7050   -5.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   16.5457   -5.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   16.8046   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   17.4594   -3.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   17.0363   -6.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   17.4828   -5.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   19.7367   -4.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   19.5978   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   19.3866   -2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   19.8751   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   19.8249   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   18.3256   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   19.6381   -2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   19.6987   -5.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (251) 
1

>  <CG3:LigDesolv>  (251) 
3.290802

>  <CG3:Clash>  (251) 
0.244296

>  <Binding Affinity Score>  (251) 
-27.01

>  <CG4:HB>  (251) 
-2.496315

>  <FredScore>  (251) 
-11.643723

>  <CG3:Steric>  (251) 
-11.545325

>  <CG3:LigDesolvHB>  (251) 
-3.308547

>  <ID>  (251) 
9

>  <Unaligned Pharm. Score>  (251) 
37.59

>  <CG3:ProDesolv>  (251) 
2.171367

>  <IC50>  (251) 
10001

>  <COVALENT_DIST>  (251) 
4.76

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.2311   21.1298   -5.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   20.0570   -5.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   19.1126   -5.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   17.6886   -5.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   17.0422   -4.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   15.6183   -4.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   15.0695   -3.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   15.8818   -3.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   15.2953   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   13.9814   -3.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   13.2284   -3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   11.8591   -3.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   11.4311   -3.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   12.5426   -4.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   13.6869   -3.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   12.5228   -4.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   10.3752   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   11.2576   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   15.9735   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   14.9940   -4.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   17.2876   -4.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   18.7782   -4.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   19.3846   -5.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   20.4487   -6.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   18.9258   -6.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   19.3063   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   18.9161   -5.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   16.7490   -5.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   16.9050   -3.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   17.4658   -3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   17.2248   -6.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   17.5571   -4.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   19.7524   -4.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   19.5330   -2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   19.2282   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   19.7138   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   19.6096   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   18.1537   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   19.5739   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   19.7144   -4.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (252) 
2

>  <CG3:LigDesolv>  (252) 
3.216839

>  <CG3:Clash>  (252) 
0.293153

>  <Binding Affinity Score>  (252) 
-30.05

>  <CG4:HB>  (252) 
-2.556429

>  <FredScore>  (252) 
-11.385906

>  <CG3:Steric>  (252) 
-11.200041

>  <CG3:LigDesolvHB>  (252) 
-3.365223

>  <ID>  (252) 
9

>  <Unaligned Pharm. Score>  (252) 
-1.0

>  <CG3:ProDesolv>  (252) 
2.225794

>  <IC50>  (252) 
10001

>  <COVALENT_DIST>  (252) 
5.26

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3856   21.6543   -5.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   20.5815   -5.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   19.6370   -5.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   18.2131   -5.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   17.5667   -4.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   16.1428   -4.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   15.5940   -3.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   16.4063   -3.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   15.8198   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   14.5058   -3.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   13.7528   -3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   12.3836   -3.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   11.9556   -3.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   13.0671   -4.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   14.2114   -3.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   13.0473   -4.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   10.8997   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   11.7821   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   16.4980   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   15.5185   -4.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   17.8121   -4.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   19.3027   -4.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   19.9091   -5.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   20.9731   -6.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   19.4503   -6.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   19.8308   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   19.4406   -5.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   17.2735   -5.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   17.4294   -3.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   17.9903   -3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   17.7493   -6.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   18.0816   -4.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   20.2769   -4.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   20.0574   -2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   19.7526   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   20.2383   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   20.1341   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   18.6781   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   20.0984   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   20.2388   -4.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (253) 
3

>  <CG3:LigDesolv>  (253) 
3.264878

>  <CG3:Clash>  (253) 
0.229429

>  <Binding Affinity Score>  (253) 
-23.88

>  <CG4:HB>  (253) 
-2.601025

>  <FredScore>  (253) 
-11.222414

>  <CG3:Steric>  (253) 
-11.140715

>  <CG3:LigDesolvHB>  (253) 
-3.440456

>  <ID>  (253) 
9

>  <Unaligned Pharm. Score>  (253) 
37.73

>  <CG3:ProDesolv>  (253) 
2.465476

>  <IC50>  (253) 
10001

>  <COVALENT_DIST>  (253) 
5.1

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5597   19.0424   -6.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   19.2736   -6.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   18.3491   -6.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   16.9783   -6.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   16.5944   -4.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   15.2061   -4.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   14.7605   -4.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   15.6466   -4.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   15.1599   -3.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   13.8838   -3.4683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   13.0540   -3.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   11.6977   -3.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   11.1749   -3.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   12.2114   -3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   13.4071   -3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   12.1091   -4.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   10.1132   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   11.1651   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   15.8953   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   14.5280   -4.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   16.8135   -4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   18.2368   -4.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   18.5836   -6.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   19.6053   -6.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   17.9347   -7.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   18.9497   -4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   18.3361   -4.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   16.1042   -5.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   16.6289   -3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   17.2078   -4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   16.3228   -6.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   16.8765   -6.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   20.6306   -7.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   20.8797   -8.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   22.2505   -8.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   22.9794   -8.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   22.2917   -9.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   22.5479   -8.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   20.0591   -8.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   21.4457   -6.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (254) 
4

>  <CG3:LigDesolv>  (254) 
3.786317

>  <CG3:Clash>  (254) 
0.461775

>  <Binding Affinity Score>  (254) 
-23.21

>  <CG4:HB>  (254) 
-2.571198

>  <FredScore>  (254) 
-10.776311

>  <CG3:Steric>  (254) 
-10.434899

>  <CG3:LigDesolvHB>  (254) 
-3.940519

>  <ID>  (254) 
9

>  <Unaligned Pharm. Score>  (254) 
-1.0

>  <CG3:ProDesolv>  (254) 
1.922214

>  <IC50>  (254) 
10001

>  <COVALENT_DIST>  (254) 
1.62

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1461   21.5106   -5.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   20.3812   -4.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   19.2183   -5.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   17.8456   -4.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   17.1459   -4.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   15.7144   -4.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   15.1029   -3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   15.8550   -3.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   15.2087   -2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   13.8860   -3.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   13.1945   -3.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   11.8341   -3.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   11.4756   -4.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   12.6234   -4.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   13.7184   -3.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   12.6595   -4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   10.4371   -4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   11.1938   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   15.8396   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   15.1344   -4.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   17.4746   -4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   18.0905   -5.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   19.3390   -5.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   20.2239   -5.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   19.5271   -7.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   18.3548   -6.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   17.3547   -6.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   16.5561   -4.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   18.1643   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   17.4581   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   17.3282   -5.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   17.8438   -4.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   20.2532   -4.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   20.8498   -3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   20.7263   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   20.5886   -2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   21.6384   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   19.8796   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   21.4665   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   19.6373   -4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (255) 
5

>  <CG3:LigDesolv>  (255) 
3.066904

>  <CG3:Clash>  (255) 
0.259032

>  <Binding Affinity Score>  (255) 
-27.33

>  <CG4:HB>  (255) 
-2.538298

>  <FredScore>  (255) 
-10.769775

>  <CG3:Steric>  (255) 
-11.044604

>  <CG3:LigDesolvHB>  (255) 
-3.077963

>  <ID>  (255) 
9

>  <Unaligned Pharm. Score>  (255) 
-1.0

>  <CG3:ProDesolv>  (255) 
2.565153

>  <IC50>  (255) 
10001

>  <COVALENT_DIST>  (255) 
5.08

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4042   19.5617   -6.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   19.7372   -6.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   18.7281   -6.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   17.3607   -6.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   16.8301   -4.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   15.4450   -4.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   15.0437   -4.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   15.9728   -3.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   15.5281   -3.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   14.2576   -3.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   13.3838   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   12.0204   -3.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   11.4480   -3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   12.4596   -4.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   13.6908   -3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   12.3176   -4.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   10.3733   -3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   11.5149   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   16.2975   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   14.7350   -4.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   16.9475   -4.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   18.3751   -5.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   18.8702   -6.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   19.8927   -6.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   18.2621   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   19.0445   -4.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169   18.4086   -5.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   16.2649   -5.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   16.6568   -3.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   17.4070   -3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   16.7490   -6.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   17.3281   -5.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   21.1170   -6.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   21.4873   -4.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   22.8805   -4.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   23.3736   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   22.8599   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   23.4839   -4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   20.7551   -4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   21.8429   -6.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (256) 
6

>  <CG3:LigDesolv>  (256) 
3.776109

>  <CG3:Clash>  (256) 
0.250062

>  <Binding Affinity Score>  (256) 
-20.92

>  <CG4:HB>  (256) 
-2.592807

>  <FredScore>  (256) 
-10.698389

>  <CG3:Steric>  (256) 
-10.563166

>  <CG3:LigDesolvHB>  (256) 
-3.650067

>  <ID>  (256) 
9

>  <Unaligned Pharm. Score>  (256) 
-1.0

>  <CG3:ProDesolv>  (256) 
2.081479

>  <IC50>  (256) 
10001

>  <COVALENT_DIST>  (256) 
2.67

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3079   19.6996   -7.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   19.8751   -6.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   18.8660   -6.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   17.4985   -6.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   16.9680   -4.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   15.5829   -4.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   15.1815   -4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   16.1106   -3.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   15.6660   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   14.3954   -3.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   13.5216   -3.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   12.1583   -3.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   11.5858   -3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   12.5974   -4.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   13.8286   -4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   12.4554   -4.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   10.5111   -3.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   11.6528   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   16.4353   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   14.8728   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   17.0854   -4.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   18.5129   -5.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   19.0080   -6.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   20.0305   -6.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   18.3999   -7.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   19.1823   -4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   18.5465   -5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   16.4027   -5.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   16.7946   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   17.5448   -4.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   16.8868   -7.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   17.4659   -6.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   21.2548   -6.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   21.6251   -5.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   23.0183   -4.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   23.5115   -5.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   22.9977   -3.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   23.6218   -4.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   20.8930   -4.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   21.9807   -7.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (257) 
7

>  <CG3:LigDesolv>  (257) 
3.778389

>  <CG3:Clash>  (257) 
0.186104

>  <Binding Affinity Score>  (257) 
-15.39

>  <CG4:HB>  (257) 
-2.485636

>  <FredScore>  (257) 
-10.662004

>  <CG3:Steric>  (257) 
-10.552577

>  <CG3:LigDesolvHB>  (257) 
-3.621446

>  <ID>  (257) 
9

>  <Unaligned Pharm. Score>  (257) 
37.89

>  <CG3:ProDesolv>  (257) 
2.033162

>  <IC50>  (257) 
10001

>  <COVALENT_DIST>  (257) 
2.52

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.2757   18.5067   -7.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   18.9061   -7.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   18.2731   -6.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   17.0123   -5.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   17.1186   -4.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   15.8358   -3.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   15.3484   -3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   16.2105   -3.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   15.6830   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   14.3861   -3.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   13.5817   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   12.2137   -3.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   11.7246   -3.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   12.7952   -3.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   13.9770   -3.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   12.7240   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   10.6598   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   11.6519   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   16.4001   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   15.2684   -3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   17.5735   -4.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   18.8594   -4.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   18.7152   -6.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   19.6457   -6.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   17.9472   -6.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   19.6918   -4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   19.1070   -4.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   16.7922   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   17.7398   -3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   17.8428   -4.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   16.2297   -6.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   16.7502   -6.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   20.1479   -8.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   21.2495   -7.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   22.5064   -8.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   22.2687   -9.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   23.0256   -7.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   23.1912   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   21.2597   -6.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   20.1308   -9.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (258) 
8

>  <CG3:LigDesolv>  (258) 
4.031447

>  <CG3:Clash>  (258) 
0.368603

>  <Binding Affinity Score>  (258) 
-22.71

>  <CG4:HB>  (258) 
-2.555354

>  <FredScore>  (258) 
-10.591623

>  <CG3:Steric>  (258) 
-11.07082

>  <CG3:LigDesolvHB>  (258) 
-3.458597

>  <ID>  (258) 
9

>  <Unaligned Pharm. Score>  (258) 
37.66

>  <CG3:ProDesolv>  (258) 
2.093097

>  <IC50>  (258) 
10001

>  <COVALENT_DIST>  (258) 
1.62

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5396   21.1982   -5.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   20.0789   -4.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   18.8974   -5.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   17.5365   -4.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   16.8112   -4.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   15.3856   -4.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   14.8057   -3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   15.5851   -3.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   14.9691   -2.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   13.6536   -2.9490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   12.9340   -3.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   11.5723   -3.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   11.1810   -4.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   12.3089   -4.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   13.4252   -3.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   12.3179   -4.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   10.1365   -4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   10.9521   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   15.6214   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   14.7854   -4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   17.1017   -4.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   17.7135   -5.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   18.9842   -6.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   19.8542   -5.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   19.1777   -7.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   17.9505   -6.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   16.9854   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   16.1677   -4.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   17.7803   -3.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   17.1285   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   17.0212   -5.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   17.5606   -4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   19.9849   -4.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   20.5888   -2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   20.4996   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   20.3826   -2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   21.4169   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   19.6539   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   21.1858   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   19.3885   -4.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (259) 
9

>  <CG3:LigDesolv>  (259) 
3.112457

>  <CG3:Clash>  (259) 
0.263155

>  <Binding Affinity Score>  (259) 
-25.85

>  <CG4:HB>  (259) 
-2.385037

>  <FredScore>  (259) 
-10.539377

>  <CG3:Steric>  (259) 
-11.055671

>  <CG3:LigDesolvHB>  (259) 
-2.808125

>  <ID>  (259) 
9

>  <Unaligned Pharm. Score>  (259) 
-1.0

>  <CG3:ProDesolv>  (259) 
2.333844

>  <IC50>  (259) 
10001

>  <COVALENT_DIST>  (259) 
5.02

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7389   15.9649   -7.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   16.5131   -6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   17.4105   -5.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   17.7888   -6.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   17.5314   -5.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   16.1037   -4.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   15.5371   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   16.3314   -3.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   15.7280   -3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   14.4124   -2.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   13.6777   -3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   12.3119   -3.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   11.9043   -3.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   13.0256   -4.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   14.1549   -4.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   13.0220   -4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   10.8542   -3.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   11.6996   -2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   16.3921   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   15.4928   -5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   18.1745   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   17.8202   -3.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   18.0856   -4.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   19.1591   -4.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   17.6781   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   18.4083   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   16.7644   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   17.8477   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   19.2713   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   17.9539   -5.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   17.1963   -7.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   18.8469   -6.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   16.1877   -6.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   14.9477   -5.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374   14.6131   -5.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229   15.3058   -6.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6755   13.5973   -5.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6158   14.6721   -4.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260   14.1167   -6.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3033   17.0214   -6.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (260) 
10

>  <CG3:LigDesolv>  (260) 
3.574965

>  <CG3:Clash>  (260) 
0.323365

>  <Binding Affinity Score>  (260) 
-25.24

>  <CG4:HB>  (260) 
-2.218408

>  <FredScore>  (260) 
-10.341747

>  <CG3:Steric>  (260) 
-11.356207

>  <CG3:LigDesolvHB>  (260) 
-2.414448

>  <ID>  (260) 
9

>  <Unaligned Pharm. Score>  (260) 
37.98

>  <CG3:ProDesolv>  (260) 
1.748987

>  <IC50>  (260) 
10001

>  <COVALENT_DIST>  (260) 
8.53

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0570   18.4057   -7.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   18.7498   -7.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   18.0216   -6.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   16.7241   -5.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   16.6995   -4.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   15.3795   -3.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   14.9147   -3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   15.7856   -3.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   15.2803   -3.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   13.9985   -3.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   13.1844   -3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   11.8271   -3.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   11.3229   -3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   12.3728   -3.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   13.5572   -3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   12.2864   -4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   10.2634   -4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   11.2818   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   16.0039   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   14.7670   -3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   17.0783   -3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   18.4085   -4.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   18.3956   -5.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   19.3561   -6.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   17.6428   -6.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   19.2254   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   18.6058   -4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   16.2989   -4.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   17.1524   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   17.4109   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   15.9590   -6.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   16.5151   -5.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   20.0289   -7.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   21.0600   -6.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   22.3541   -7.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   22.1821   -8.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   22.7973   -6.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   23.0774   -7.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   20.9803   -5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   20.1016   -8.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (261) 
11

>  <CG3:LigDesolv>  (261) 
4.382471

>  <CG3:Clash>  (261) 
0.358885

>  <Binding Affinity Score>  (261) 
-21.02

>  <CG4:HB>  (261) 
-2.408546

>  <FredScore>  (261) 
-10.186543

>  <CG3:Steric>  (261) 
-11.463357

>  <CG3:LigDesolvHB>  (261) 
-3.012065

>  <ID>  (261) 
9

>  <Unaligned Pharm. Score>  (261) 
-1.0

>  <CG3:ProDesolv>  (261) 
1.95607

>  <IC50>  (261) 
10001

>  <COVALENT_DIST>  (261) 
2.06

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3035   20.9481   -6.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   19.9460   -6.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   18.7120   -6.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   17.4686   -5.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   16.9176   -4.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   15.5236   -4.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   15.0783   -4.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   15.9682   -4.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   15.4815   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   14.2022   -3.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   13.3686   -3.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   12.0083   -3.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   11.4824   -3.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   12.5211   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   13.7212   -3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   12.4171   -4.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   10.4174   -3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   11.4752   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   16.2201   -3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   14.8426   -4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   17.0578   -4.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   17.3440   -6.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   18.5908   -6.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   19.4849   -6.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   18.5553   -7.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   17.4862   -6.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   16.4827   -6.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   16.1304   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   17.8628   -4.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   17.4625   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   16.7601   -6.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   17.6373   -5.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   20.0636   -5.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   20.9188   -4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   21.0440   -4.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   20.8063   -5.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   22.0704   -3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   20.3730   -3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   21.5730   -4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   19.4087   -6.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (262) 
12

>  <CG3:LigDesolv>  (262) 
3.241763

>  <CG3:Clash>  (262) 
0.284595

>  <Binding Affinity Score>  (262) 
-18.18

>  <CG4:HB>  (262) 
-2.492526

>  <FredScore>  (262) 
-10.141745

>  <CG3:Steric>  (262) 
-10.544904

>  <CG3:LigDesolvHB>  (262) 
-3.313099

>  <ID>  (262) 
9

>  <Unaligned Pharm. Score>  (262) 
-1.0

>  <CG3:ProDesolv>  (262) 
2.682427

>  <IC50>  (262) 
10001

>  <COVALENT_DIST>  (262) 
3.29

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4264   20.7893   -6.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   19.7990   -6.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   18.5657   -5.8058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   17.3344   -5.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   16.8046   -4.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   15.4160   -3.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   15.0100   -3.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   15.9358   -3.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   15.4866   -3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   14.2143   -3.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   13.3440   -3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   11.9800   -3.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   11.4119   -3.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   12.4268   -3.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   13.6557   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   12.2885   -3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   10.3374   -3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   11.4714   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   16.2534   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   14.7084   -4.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   16.9358   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   17.1916   -5.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   18.4301   -5.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   19.3265   -5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   18.3727   -6.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   17.3286   -4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   16.3189   -5.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   16.0135   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   17.7523   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   17.3687   -3.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   16.6093   -6.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   17.5126   -5.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   19.9313   -6.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   20.7619   -6.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   20.8966   -6.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   19.9463   -6.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   21.1582   -7.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   21.6679   -6.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   21.3846   -7.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   19.3059   -5.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (263) 
13

>  <CG3:LigDesolv>  (263) 
2.929312

>  <CG3:Clash>  (263) 
0.397175

>  <Binding Affinity Score>  (263) 
-22.44

>  <CG4:HB>  (263) 
-2.425669

>  <FredScore>  (263) 
-9.9942

>  <CG3:Steric>  (263) 
-9.851642

>  <CG3:LigDesolvHB>  (263) 
-3.392685

>  <ID>  (263) 
9

>  <Unaligned Pharm. Score>  (263) 
-1.0

>  <CG3:ProDesolv>  (263) 
2.349309

>  <IC50>  (263) 
10001

>  <COVALENT_DIST>  (263) 
2.33

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7841   21.1019   -5.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   20.0951   -5.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   18.8026   -5.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   17.5652   -5.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   16.7881   -4.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   15.4182   -4.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   15.0262   -3.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   15.9485   -3.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   15.5135   -2.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   14.2588   -3.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   13.3911   -3.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   12.0435   -3.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   11.4727   -4.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   12.4697   -4.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   13.6897   -3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   12.3254   -4.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   10.4095   -4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   11.5467   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   16.2770   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   14.7131   -4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   16.8118   -3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   17.2551   -5.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   18.6213   -5.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   19.4173   -5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   18.7403   -6.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   17.3064   -5.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   16.5135   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   15.8072   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   17.4835   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   17.2300   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   16.9797   -6.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   17.7876   -5.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   20.2713   -5.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   21.2522   -5.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   21.4326   -5.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   20.4618   -5.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   21.8772   -6.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   22.0808   -4.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   21.9721   -6.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   19.5486   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (264) 
14

>  <CG3:LigDesolv>  (264) 
3.559085

>  <CG3:Clash>  (264) 
0.240665

>  <Binding Affinity Score>  (264) 
-12.65

>  <CG4:HB>  (264) 
-2.152507

>  <FredScore>  (264) 
-9.97769

>  <CG3:Steric>  (264) 
-10.766416

>  <CG3:LigDesolvHB>  (264) 
-2.992557

>  <ID>  (264) 
9

>  <Unaligned Pharm. Score>  (264) 
37.68

>  <CG3:ProDesolv>  (264) 
2.13404

>  <IC50>  (264) 
10001

>  <COVALENT_DIST>  (264) 
2.85

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6232   17.6139   -8.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   18.2293   -7.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   17.7232   -6.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   16.3452   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   16.3154   -5.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   14.9443   -4.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   14.5678   -4.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   15.5095   -4.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   15.0891   -3.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   13.8325   -3.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   12.9453   -3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   11.5907   -3.5905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   10.9995   -3.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   11.9898   -4.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   13.2273   -4.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   11.8299   -4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    9.9281   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   11.1028   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   15.8680   -3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   14.2253   -4.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   17.0277   -3.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   18.4393   -4.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153   18.4224   -4.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735   19.4379   -5.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   17.8729   -4.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   19.0687   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   18.8882   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   16.4611   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   17.0838   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   16.8122   -5.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   15.7773   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   15.8893   -7.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   19.6034   -7.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   20.4132   -8.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   21.8047   -8.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   22.2383   -7.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   22.4272   -9.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   21.8399   -9.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   20.0676   -9.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   19.9429   -6.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (265) 
15

>  <CG3:LigDesolv>  (265) 
3.712715

>  <CG3:Clash>  (265) 
0.380421

>  <Binding Affinity Score>  (265) 
-19.82

>  <CG4:HB>  (265) 
-2.278244

>  <FredScore>  (265) 
-9.946651

>  <CG3:Steric>  (265) 
-10.153566

>  <CG3:LigDesolvHB>  (265) 
-3.317905

>  <ID>  (265) 
9

>  <Unaligned Pharm. Score>  (265) 
-1.0

>  <CG3:ProDesolv>  (265) 
1.709929

>  <IC50>  (265) 
10001

>  <COVALENT_DIST>  (265) 
4.23

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6911   17.9118   -8.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   18.4736   -7.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   17.8309   -6.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   16.5993   -6.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   16.7360   -4.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   15.4778   -3.8643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   15.0388   -3.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   15.9397   -3.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   15.4587   -3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   14.1756   -3.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   13.3311   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   11.9646   -3.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   11.4278   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   12.4658   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   13.6767   -3.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   12.3544   -3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   10.3564   -3.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   11.4342   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   16.2060   -3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   14.8912   -3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   17.1521   -4.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   18.4068   -4.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   18.2339   -6.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   19.1430   -6.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   17.4346   -6.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   19.2678   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   18.6242   -4.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   16.3411   -4.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   17.3416   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   17.4931   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   15.7858   -6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   16.3661   -6.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   19.9338   -7.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   20.7477   -8.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   22.2253   -8.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   22.5964   -7.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   22.7228   -7.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   22.5083   -9.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   20.3400   -8.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   20.3348   -7.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (266) 
16

>  <CG3:LigDesolv>  (266) 
4.065567

>  <CG3:Clash>  (266) 
0.366978

>  <Binding Affinity Score>  (266) 
-19.66

>  <CG4:HB>  (266) 
-2.332151

>  <FredScore>  (266) 
-9.945222

>  <CG3:Steric>  (266) 
-11.378539

>  <CG3:LigDesolvHB>  (266) 
-2.87942

>  <ID>  (266) 
9

>  <Unaligned Pharm. Score>  (266) 
37.49

>  <CG3:ProDesolv>  (266) 
2.212343

>  <IC50>  (266) 
10001

>  <COVALENT_DIST>  (266) 
1.77

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4575   19.3285   -7.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   19.4771   -6.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   18.4462   -6.6268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   17.0897   -6.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   16.5441   -5.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   15.1680   -4.8617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   14.7953   -4.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   15.7457   -3.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   15.3287   -3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   14.0679   -3.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   13.1720   -3.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   11.8113   -3.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   11.2119   -3.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   12.2032   -4.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   13.4496   -4.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   12.0380   -4.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   10.1348   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   11.3247   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   16.1145   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   14.4424   -5.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   16.6258   -5.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   18.0430   -5.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   18.5541   -6.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   19.5692   -7.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   17.9389   -7.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   18.7178   -4.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   18.0511   -5.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   15.9340   -6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   16.3248   -4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   17.1295   -4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   16.4718   -7.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   17.0826   -6.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   20.8472   -6.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   21.2082   -5.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   22.5915   -4.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   23.0743   -5.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   22.5534   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   23.2145   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   20.4752   -4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   21.5740   -7.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (267) 
17

>  <CG3:LigDesolv>  (267) 
3.927523

>  <CG3:Clash>  (267) 
0.289439

>  <Binding Affinity Score>  (267) 
-16.44

>  <CG4:HB>  (267) 
-2.395903

>  <FredScore>  (267) 
-9.868107

>  <CG3:Steric>  (267) 
-10.34335

>  <CG3:LigDesolvHB>  (267) 
-3.372268

>  <ID>  (267) 
9

>  <Unaligned Pharm. Score>  (267) 
-1.0

>  <CG3:ProDesolv>  (267) 
2.026452

>  <IC50>  (267) 
10001

>  <COVALENT_DIST>  (267) 
2.54

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4510   20.9778   -5.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   19.9085   -5.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   18.6982   -5.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   17.4415   -5.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   16.2696   -4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   15.0401   -4.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   14.6481   -4.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   15.5847   -3.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   15.1490   -3.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   13.8812   -3.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   12.9996   -3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   11.6366   -3.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   11.0549   -4.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   12.0602   -4.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   13.2970   -4.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   11.9104   -4.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    9.9789   -4.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   11.1371   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   15.9242   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   14.4371   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   16.1711   -4.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   17.4978   -4.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   18.6577   -4.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   18.6170   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   19.6148   -4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   17.3695   -3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   17.7516   -5.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   15.8672   -5.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   15.3884   -4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   16.4218   -3.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   17.2339   -6.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   17.5814   -4.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   19.8997   -6.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   20.9571   -6.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   20.9542   -7.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   20.2734   -8.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   21.9588   -7.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   20.6371   -6.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   21.8842   -6.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   18.9716   -7.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (268) 
18

>  <CG3:LigDesolv>  (268) 
2.969221

>  <CG3:Clash>  (268) 
0.418461

>  <Binding Affinity Score>  (268) 
-19.81

>  <CG4:HB>  (268) 
-2.308263

>  <FredScore>  (268) 
-9.597658

>  <CG3:Steric>  (268) 
-10.045693

>  <CG3:LigDesolvHB>  (268) 
-3.076704

>  <ID>  (268) 
9

>  <Unaligned Pharm. Score>  (268) 
-1.0

>  <CG3:ProDesolv>  (268) 
2.445319

>  <IC50>  (268) 
10001

>  <COVALENT_DIST>  (268) 
2.15

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5017   18.2319   -8.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   18.8261   -7.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   18.2112   -6.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   16.9407   -5.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   17.0469   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   17.5320   -3.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   18.8277   -4.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   18.6828   -5.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   19.6201   -6.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   17.9310   -6.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   19.6455   -4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   19.0979   -4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   16.7676   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   17.6971   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   17.7539   -3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   15.7569   -3.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   15.2409   -3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   16.0797   -3.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   15.5247   -3.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   14.2199   -3.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   13.4395   -3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   12.0710   -3.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   11.6104   -3.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   12.7001   -3.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   13.8643   -3.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   12.6529   -3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   10.5498   -3.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   11.4907   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   16.2236   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   15.2064   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   16.1737   -6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   16.6564   -6.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   20.2957   -7.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   21.0582   -7.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   22.5450   -7.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   22.9448   -7.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   22.9821   -7.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   22.8659   -8.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   20.5986   -8.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   20.7486   -7.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 16  1  0
  5 15  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (269) 
19

>  <AlignmentState>  (269) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (269) 
4.151498

>  <CG3:Clash>  (269) 
0.367996

>  <Binding Affinity Score>  (269) 
-20.06

>  <CG4:HB>  (269) 
-2.400944

>  <FredScore>  (269) 
-9.531404

>  <CG3:Steric>  (269) 
-11.384651

>  <CG3:LigDesolvHB>  (269) 
-2.770332

>  <ID>  (269) 
9

>  <Unaligned Pharm. Score>  (269) 
47.13

>  <CG3:ProDesolv>  (269) 
2.505029

>  <IC50>  (269) 
10001

>  <COVALENT_DIST>  (269) 
1.4

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7194   18.1067   -8.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   18.6781   -7.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   18.0364   -5.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   16.6510   -5.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358   16.5333   -4.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   15.1455   -4.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   14.7374   -4.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   15.6620   -3.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   15.2108   -3.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   13.9375   -3.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   13.0683   -3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   11.7038   -3.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   11.1373   -3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   12.1540   -4.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   13.3822   -3.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   12.0172   -4.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   10.0625   -3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   11.1937   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   15.9767   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   14.4387   -4.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   17.0950   -3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   18.5190   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   18.5929   -4.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   19.6172   -4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   17.9888   -4.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   19.1983   -3.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   18.8587   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   16.4617   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   17.0939   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   17.0896   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   16.0319   -5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   16.3048   -6.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   20.1480   -7.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   20.7944   -6.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   22.2807   -6.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   22.7505   -6.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   22.6034   -5.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   22.6445   -7.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   20.2336   -6.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   20.7022   -7.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (270) 
20

>  <CG3:LigDesolv>  (270) 
3.807556

>  <CG3:Clash>  (270) 
0.372792

>  <Binding Affinity Score>  (270) 
-20.81

>  <CG4:HB>  (270) 
-2.355521

>  <FredScore>  (270) 
-9.50508

>  <CG3:Steric>  (270) 
-9.937399

>  <CG3:LigDesolvHB>  (270) 
-3.212805

>  <ID>  (270) 
9

>  <Unaligned Pharm. Score>  (270) 
-1.0

>  <CG3:ProDesolv>  (270) 
1.820298

>  <IC50>  (270) 
10001

>  <COVALENT_DIST>  (270) 
3.06

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7798   17.0484   -8.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   17.8153   -7.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   17.4134   -5.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   16.0975   -5.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   16.2382   -4.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   14.9269   -4.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   14.6919   -4.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   15.7238   -4.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   15.4407   -3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   14.2461   -3.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   13.2640   -3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   11.9387   -3.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   11.2259   -3.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   12.1072   -3.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   13.4023   -3.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   11.8383   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   10.1562   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   11.5474   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   16.2892   -3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   14.1422   -4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   17.0133   -3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   18.3528   -3.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   18.1661   -4.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   19.1325   -4.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   17.5797   -4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   19.0175   -4.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   18.8402   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   16.4261   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   17.1905   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   16.7701   -5.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   15.4904   -5.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   15.5989   -6.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   19.2631   -7.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   20.0510   -7.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   21.5161   -7.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   21.9309   -7.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   22.0260   -6.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   21.7353   -8.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   19.6300   -6.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   19.6775   -7.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (271) 
21

>  <CG3:LigDesolv>  (271) 
3.766009

>  <CG3:Clash>  (271) 
0.373532

>  <Binding Affinity Score>  (271) 
-15.66

>  <CG4:HB>  (271) 
-2.149548

>  <FredScore>  (271) 
-9.424845

>  <CG3:Steric>  (271) 
-9.946534

>  <CG3:LigDesolvHB>  (271) 
-3.046153

>  <ID>  (271) 
9

>  <Unaligned Pharm. Score>  (271) 
-1.0

>  <CG3:ProDesolv>  (271) 
1.577848

>  <IC50>  (271) 
10001

>  <COVALENT_DIST>  (271) 
4.22

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1606   21.2443   -4.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   20.1348   -4.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   19.0404   -5.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   17.7873   -5.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   16.6270   -4.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   15.3834   -4.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   14.9701   -4.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   15.8907   -4.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   15.4345   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   14.1595   -3.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   13.2945   -3.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   11.9296   -3.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   11.3681   -4.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   12.3884   -4.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   13.6137   -4.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   12.2559   -4.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   10.2940   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   11.4161   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   16.1972   -3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   14.7864   -5.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   16.5360   -4.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   17.8776   -4.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   19.0070   -5.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   19.9550   -5.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   18.8387   -6.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   18.1004   -3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   17.8126   -4.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   16.2439   -5.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   15.7654   -4.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   16.7781   -3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   17.6252   -6.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   17.8740   -5.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   19.9584   -4.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   20.6757   -4.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   20.4985   -4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   19.4588   -4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   20.7374   -5.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   21.1409   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   21.4358   -5.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   19.1971   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (272) 
22

>  <CG3:LigDesolv>  (272) 
2.679758

>  <CG3:Clash>  (272) 
0.407484

>  <Binding Affinity Score>  (272) 
-14.53

>  <CG4:HB>  (272) 
-2.20635

>  <FredScore>  (272) 
-9.407278

>  <CG3:Steric>  (272) 
-9.242078

>  <CG3:LigDesolvHB>  (272) 
-3.131071

>  <ID>  (272) 
9

>  <Unaligned Pharm. Score>  (272) 
37.48

>  <CG3:ProDesolv>  (272) 
2.084979

>  <IC50>  (272) 
10001

>  <COVALENT_DIST>  (272) 
3.84

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.2052   17.9169   -8.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   18.4148   -7.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   17.8133   -6.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   16.4700   -6.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   16.4667   -4.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   15.1160   -4.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   14.8147   -4.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   15.8152   -3.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   15.4671   -3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   14.2333   -3.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   13.2851   -3.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   11.9342   -3.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   11.2699   -3.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   12.2090   -4.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   13.4900   -4.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   11.9871   -4.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   10.1894   -3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   11.4954   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   16.2919   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   14.3537   -5.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   17.0357   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   18.4111   -3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467   18.3717   -4.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   19.3633   -5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   17.7153   -4.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   19.1404   -4.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   18.7498   -2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   16.3598   -3.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   17.1182   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   17.0751   -5.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   15.7975   -5.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   16.1213   -7.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   19.7470   -7.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   19.9896   -7.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365   21.3342   -7.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   21.9010   -8.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2965   21.2227   -7.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   21.9176   -6.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   19.1827   -6.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   20.5480   -7.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (273) 
23

>  <CG3:LigDesolv>  (273) 
3.755461

>  <CG3:Clash>  (273) 
0.342375

>  <Binding Affinity Score>  (273) 
-19.57

>  <CG4:HB>  (273) 
-2.247574

>  <FredScore>  (273) 
-9.354397

>  <CG3:Steric>  (273) 
-10.100933

>  <CG3:LigDesolvHB>  (273) 
-2.87063

>  <ID>  (273) 
9

>  <Unaligned Pharm. Score>  (273) 
-1.0

>  <CG3:ProDesolv>  (273) 
1.766904

>  <IC50>  (273) 
10001

>  <COVALENT_DIST>  (273) 
4.94

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1616   14.8321   -7.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   15.2491   -7.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   16.3775   -6.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   17.1771   -6.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   17.3391   -4.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   16.0669   -3.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   15.5483   -3.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   16.3859   -3.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   15.8284   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   14.5220   -3.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   13.7429   -3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   12.3733   -3.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   11.9146   -3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   13.0065   -3.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   14.1703   -3.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   12.9611   -3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   10.8535   -3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   11.7911   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   16.5264   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   15.5338   -3.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   17.8523   -4.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   17.0423   -4.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   16.9088   -6.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   17.8636   -6.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   16.1965   -6.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   17.5280   -4.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   16.0472   -4.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   17.8129   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   18.9126   -4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   18.0531   -4.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   16.6596   -6.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   18.1653   -6.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   14.4921   -7.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   13.4809   -7.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   12.7099   -7.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   12.6824   -9.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   11.6810   -7.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   13.1484   -7.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   13.1796   -6.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   14.7969   -8.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (274) 
24

>  <CG3:LigDesolv>  (274) 
3.984579

>  <CG3:Clash>  (274) 
0.4536

>  <Binding Affinity Score>  (274) 
-26.0

>  <CG4:HB>  (274) 
-2.455379

>  <FredScore>  (274) 
-9.35383

>  <CG3:Steric>  (274) 
-10.033051

>  <CG3:LigDesolvHB>  (274) 
-3.311355

>  <ID>  (274) 
9

>  <Unaligned Pharm. Score>  (274) 
37.61

>  <CG3:ProDesolv>  (274) 
2.007777

>  <IC50>  (274) 
10001

>  <COVALENT_DIST>  (274) 
8.62

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0911   19.8425   -8.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   18.7851   -7.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   18.6907   -6.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   17.3651   -5.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   17.2445   -4.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   15.9766   -4.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   15.3773   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   16.1449   -3.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   15.5100   -3.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   14.1855   -3.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   13.4784   -3.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   12.1122   -3.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   11.7373   -3.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   12.8802   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   13.9892   -3.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   12.9040   -4.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   10.6921   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   11.4787   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   16.1532   -3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   15.5071   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   18.3846   -3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   19.7451   -4.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   19.8105   -5.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   20.7817   -5.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   19.7191   -4.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   19.9313   -5.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   20.5355   -3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   18.2869   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   18.3389   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   17.2731   -5.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   17.2490   -4.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   16.5789   -6.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   17.5303   -8.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   16.8535   -8.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   15.5823   -9.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   15.0290   -9.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   14.9557   -8.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   15.7589  -10.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   17.2238   -7.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   17.1652   -8.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (275) 
25

>  <CG3:LigDesolv>  (275) 
3.488589

>  <CG3:Clash>  (275) 
0.486711

>  <Binding Affinity Score>  (275) 
-25.32

>  <CG4:HB>  (275) 
-2.659109

>  <FredScore>  (275) 
-9.335475

>  <CG3:Steric>  (275) 
-9.641083

>  <CG3:LigDesolvHB>  (275) 
-3.490619

>  <ID>  (275) 
9

>  <Unaligned Pharm. Score>  (275) 
-1.0

>  <CG3:ProDesolv>  (275) 
2.480036

>  <IC50>  (275) 
10001

>  <COVALENT_DIST>  (275) 
5.7

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7748   18.2392   -8.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   18.4014   -7.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   17.7771   -5.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   16.4265   -5.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   16.3943   -4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   15.0359   -4.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   14.7138   -4.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   15.6999   -3.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   15.3317   -3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   14.0897   -3.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   13.1566   -3.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   11.8026   -3.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   11.1570   -3.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   12.1115   -4.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   13.3827   -3.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   11.9060   -4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   10.0772   -3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   11.3497   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   16.1453   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   14.2840   -4.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   16.9437   -3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   18.3280   -3.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   18.3178   -4.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   19.3154   -4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   17.6632   -4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   19.0553   -3.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   18.6536   -2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   16.2666   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   17.0058   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   17.0015   -5.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   15.7565   -5.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   16.0917   -6.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   19.3288   -7.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   19.1572   -8.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   20.0941   -8.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4534   21.1101   -8.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   20.0982   -9.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   19.8179   -8.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   18.2984   -9.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   20.1849   -6.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (276) 
26

>  <CG3:LigDesolv>  (276) 
3.84716

>  <CG3:Clash>  (276) 
0.42871

>  <Binding Affinity Score>  (276) 
-22.53

>  <CG4:HB>  (276) 
-2.310489

>  <FredScore>  (276) 
-9.282324

>  <CG3:Steric>  (276) 
-10.096405

>  <CG3:LigDesolvHB>  (276) 
-3.089569

>  <ID>  (276) 
9

>  <Unaligned Pharm. Score>  (276) 
-1.0

>  <CG3:ProDesolv>  (276) 
1.938269

>  <IC50>  (276) 
10001

>  <COVALENT_DIST>  (276) 
5.39

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5794   21.3038   -5.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   20.2345   -5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   19.0242   -4.9297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   17.7675   -5.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   16.5956   -4.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   15.3661   -4.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   14.9741   -4.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   15.9107   -3.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   15.4750   -3.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   14.2072   -2.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   13.3256   -3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   11.9626   -3.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   11.3809   -3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   12.3862   -4.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   13.6230   -3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   12.2364   -4.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   10.3049   -3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   11.4631   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   16.2502   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   14.7631   -5.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   16.4971   -4.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   17.8238   -4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   18.9837   -4.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   18.9430   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   19.9408   -4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   17.6955   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   18.0776   -5.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   16.1932   -5.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   15.7144   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   16.7478   -3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   17.5599   -6.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   17.9074   -4.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   20.2257   -6.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   21.2831   -6.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   21.2802   -7.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   20.5994   -8.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   22.2848   -7.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   20.9631   -6.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   22.2102   -5.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   19.2976   -6.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (277) 
27

>  <CG3:LigDesolv>  (277) 
2.887086

>  <CG3:Clash>  (277) 
0.388909

>  <Binding Affinity Score>  (277) 
-17.09

>  <CG4:HB>  (277) 
-2.233672

>  <FredScore>  (277) 
-9.279587

>  <CG3:Steric>  (277) 
-9.910244

>  <CG3:LigDesolvHB>  (277) 
-2.831639

>  <ID>  (277) 
9

>  <Unaligned Pharm. Score>  (277) 
37.6

>  <CG3:ProDesolv>  (277) 
2.419974

>  <IC50>  (277) 
10001

>  <COVALENT_DIST>  (277) 
2.04

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7114   19.0885   -8.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   18.0965   -7.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   18.1265   -6.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   16.8652   -5.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   16.9031   -5.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   15.7001   -4.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   15.2244   -3.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   16.0928   -3.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   15.5768   -3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   14.2860   -3.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   13.4748   -3.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   12.1104   -3.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   11.6122   -3.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   12.6730   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   13.8583   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   12.5933   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   10.5486   -3.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   11.5568   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   16.2987   -3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   15.1827   -4.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   18.1275   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   19.4140   -4.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   19.3212   -5.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   20.2413   -6.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   19.2213   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   19.6080   -5.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   20.2607   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   18.0377   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   18.1921   -3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063   16.9378   -5.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   16.7381   -5.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   16.0194   -6.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   16.7832   -8.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   16.0097   -8.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   14.6793   -9.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   14.2065   -9.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   14.0265   -8.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   14.7582  -10.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842   16.3404   -8.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   16.4581   -8.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (278) 
28

>  <CG3:LigDesolv>  (278) 
3.482303

>  <CG3:Clash>  (278) 
0.470055

>  <Binding Affinity Score>  (278) 
-24.78

>  <CG4:HB>  (278) 
-2.564537

>  <FredScore>  (278) 
-9.278977

>  <CG3:Steric>  (278) 
-9.551341

>  <CG3:LigDesolvHB>  (278) 
-3.500368

>  <ID>  (278) 
9

>  <Unaligned Pharm. Score>  (278) 
-1.0

>  <CG3:ProDesolv>  (278) 
2.384911

>  <IC50>  (278) 
10001

>  <COVALENT_DIST>  (278) 
6.6

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3006   20.2814   -6.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   19.1059   -6.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   18.6619   -5.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   17.2594   -5.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   17.0555   -4.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   15.6392   -4.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   15.1075   -4.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   15.9299   -3.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   15.3600   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   14.0542   -3.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   13.2904   -3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   11.9255   -3.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   11.4834   -3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   12.5813   -4.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   13.7317   -3.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   12.5486   -4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   10.4284   -3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   11.3358   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   16.0461   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   15.0077   -4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   17.7314   -3.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   19.2029   -3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   19.6374   -5.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   19.8530   -5.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786   20.5881   -5.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   19.8426   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   19.3883   -3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   17.2049   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   17.6655   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   17.4880   -5.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   16.6734   -5.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   16.8793   -6.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   18.0838   -7.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554   17.0688   -7.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697   16.0319   -7.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   15.8783   -8.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   15.0816   -7.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056   16.3136   -8.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   16.9658   -5.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   18.1914   -8.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (279) 
29

>  <CG3:LigDesolv>  (279) 
2.919096

>  <CG3:Clash>  (279) 
0.444258

>  <Binding Affinity Score>  (279) 
-27.96

>  <CG4:HB>  (279) 
-2.531958

>  <FredScore>  (279) 
-9.260624

>  <CG3:Steric>  (279) 
-8.861578

>  <CG3:LigDesolvHB>  (279) 
-3.28453

>  <ID>  (279) 
9

>  <Unaligned Pharm. Score>  (279) 
-1.0

>  <CG3:ProDesolv>  (279) 
2.05409

>  <IC50>  (279) 
10001

>  <COVALENT_DIST>  (279) 
6.32

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7325   14.3189   -6.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   14.8962   -6.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   16.1709   -5.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   16.9279   -5.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   17.3795   -4.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   16.2289   -3.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   15.6185   -3.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   16.3511   -3.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   15.7069   -3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   14.4034   -3.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   13.7307   -2.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   12.3924   -2.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   12.0487   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   13.1835   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   14.2551   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   13.2264   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   11.0287   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   11.7570   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   16.3219   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   15.8566   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   18.1085   -3.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   17.3253   -4.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   16.8949   -5.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   17.7588   -6.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   16.2046   -5.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   17.9444   -3.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   16.4427   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   18.2854   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   19.1036   -4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   18.0557   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   16.2686   -6.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   17.8008   -6.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   14.1796   -6.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   13.3773   -5.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921   12.6477   -6.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   12.4113   -7.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   11.7092   -5.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7605   13.2328   -5.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   13.2272   -4.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   14.3326   -7.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (280) 
30

>  <CG3:LigDesolv>  (280) 
4.259161

>  <CG3:Clash>  (280) 
0.544004

>  <Binding Affinity Score>  (280) 
-27.65

>  <CG4:HB>  (280) 
-2.620978

>  <FredScore>  (280) 
-9.182277

>  <CG3:Steric>  (280) 
-9.501587

>  <CG3:LigDesolvHB>  (280) 
-3.51281

>  <ID>  (280) 
9

>  <Unaligned Pharm. Score>  (280) 
0.0

>  <CG3:ProDesolv>  (280) 
1.649934

>  <IC50>  (280) 
10001

>  <COVALENT_DIST>  (280) 
9.21

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8132   15.3980   -7.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   16.0015   -7.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   17.1795   -6.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   17.7992   -6.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   18.0145   -4.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   16.7342   -3.8760 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   16.0192   -3.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   16.6768   -3.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   15.9316   -3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   14.5901   -3.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   13.9955   -3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   12.6445   -3.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   12.3972   -3.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   13.6075   -3.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   14.6267   -3.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   13.7341   -3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   11.3834   -3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   11.9394   -3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   16.4884   -3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   16.3473   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   18.7585   -4.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   18.1302   -4.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   17.9303   -6.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   18.8923   -6.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   17.3377   -6.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   18.7724   -4.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   17.1666   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   18.7648   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   19.8150   -4.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   18.6023   -4.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   17.1289   -6.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   18.7572   -6.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   15.4283   -7.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   14.5457   -7.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   13.9605   -7.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   13.8952   -8.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   12.9511   -7.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   14.5582   -7.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   14.2159   -6.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   15.7606   -8.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (281) 
31

>  <CG3:LigDesolv>  (281) 
4.065148

>  <CG3:Clash>  (281) 
0.456163

>  <Binding Affinity Score>  (281) 
-26.28

>  <CG4:HB>  (281) 
-2.572186

>  <FredScore>  (281) 
-9.157114

>  <CG3:Steric>  (281) 
-9.619921

>  <CG3:LigDesolvHB>  (281) 
-3.495719

>  <ID>  (281) 
9

>  <Unaligned Pharm. Score>  (281) 
36.86

>  <CG3:ProDesolv>  (281) 
2.0094

>  <IC50>  (281) 
10001

>  <COVALENT_DIST>  (281) 
7.61

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4567   20.4387   -6.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   19.2612   -6.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   18.8082   -5.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   17.4035   -5.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   17.1891   -4.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   15.7709   -4.6743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   15.2317   -4.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   16.0484   -3.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   15.4713   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   14.1632   -3.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   13.4055   -3.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   12.0402   -3.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   11.6053   -3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   12.7083   -4.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   13.8544   -4.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   12.6817   -4.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   10.5512   -3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   11.4457   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   16.1528   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   15.1436   -4.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   17.8582   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   19.3322   -3.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   19.7760   -5.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   19.9903   -5.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   20.7291   -5.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   19.9660   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   19.5181   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   17.3319   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   17.7849   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   17.6206   -5.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   16.8191   -5.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   17.0282   -6.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   18.2466   -7.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   18.5429   -8.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656   17.5213   -9.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   16.5701   -8.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959   17.8490   -9.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   17.3476  -10.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476   19.5757   -8.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   17.2172   -7.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (282) 
32

>  <CG3:LigDesolv>  (282) 
2.894323

>  <CG3:Clash>  (282) 
0.393004

>  <Binding Affinity Score>  (282) 
-25.85

>  <CG4:HB>  (282) 
-2.447611

>  <FredScore>  (282) 
-9.120808

>  <CG3:Steric>  (282) 
-8.771013

>  <CG3:LigDesolvHB>  (282) 
-3.293738

>  <ID>  (282) 
9

>  <Unaligned Pharm. Score>  (282) 
38.27

>  <CG3:ProDesolv>  (282) 
2.104227

>  <IC50>  (282) 
10001

>  <COVALENT_DIST>  (282) 
6.0

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.9602   19.0949   -8.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   19.3265   -7.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   18.6760   -6.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   17.2712   -5.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   17.0984   -4.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   15.6947   -4.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   15.2316   -4.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   16.1140   -3.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   15.6097   -3.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   14.3189   -2.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   13.4935   -3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   12.1252   -3.3877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   11.6116   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   12.6664   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   13.8639   -3.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   12.5748   -4.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   10.5427   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   11.5790   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   16.3427   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   15.0189   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   17.6681   -3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   19.1147   -3.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   19.2428   -4.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   20.2821   -4.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   18.6735   -4.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   19.7607   -3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   19.4637   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   17.0654   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   17.6261   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   17.6196   -5.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   16.6871   -5.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   16.9174   -6.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   20.3731   -7.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   20.3168   -8.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   21.3743   -8.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   22.3486   -8.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   21.4245   -9.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275   21.1859   -8.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   19.4673   -9.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   21.2192   -6.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (283) 
33

>  <CG3:LigDesolv>  (283) 
3.818179

>  <CG3:Clash>  (283) 
0.427376

>  <Binding Affinity Score>  (283) 
-23.91

>  <CG4:HB>  (283) 
-2.519935

>  <FredScore>  (283) 
-9.0312

>  <CG3:Steric>  (283) 
-9.544277

>  <CG3:LigDesolvHB>  (283) 
-3.168441

>  <ID>  (283) 
9

>  <Unaligned Pharm. Score>  (283) 
-1.0

>  <CG3:ProDesolv>  (283) 
1.955897

>  <IC50>  (283) 
10001

>  <COVALENT_DIST>  (283) 
4.06

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.8427   16.9645   -8.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   17.5679   -7.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   17.0798   -6.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   15.7348   -5.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   15.7872   -5.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   14.4441   -4.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   14.1494   -4.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   15.1496   -4.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   14.8083   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   13.5817   -3.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   12.6334   -3.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   11.2889   -3.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   10.6224   -3.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   11.5536   -4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   12.8318   -4.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   11.3282   -4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    9.5462   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   10.8556   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   15.6326   -3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   13.6822   -4.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   16.4895   -3.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   17.8634   -3.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   17.7657   -4.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   18.7559   -5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   17.1689   -4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   18.5377   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   18.3002   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   15.8821   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   16.6063   -3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   16.3316   -5.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   15.1192   -5.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   15.2884   -6.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   18.9061   -7.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025   19.2205   -7.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   20.5712   -7.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2343   21.0468   -8.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7039   20.4774   -7.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   21.2307   -6.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   18.4714   -6.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   19.6491   -8.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (284) 
34

>  <CG3:LigDesolv>  (284) 
3.803918

>  <CG3:Clash>  (284) 
0.457671

>  <Binding Affinity Score>  (284) 
-18.43

>  <CG4:HB>  (284) 
-2.142934

>  <FredScore>  (284) 
-8.954862

>  <CG3:Steric>  (284) 
-9.521627

>  <CG3:LigDesolvHB>  (284) 
-3.236161

>  <ID>  (284) 
9

>  <Unaligned Pharm. Score>  (284) 
-1.0

>  <CG3:ProDesolv>  (284) 
1.684272

>  <IC50>  (284) 
10001

>  <COVALENT_DIST>  (284) 
5.71

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6893   15.8259   -5.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   16.1440   -6.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   17.1205   -5.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   17.4388   -6.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   17.3049   -5.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   15.9074   -4.6991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   15.4062   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   16.2398   -3.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   15.6999   -3.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   14.4151   -2.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   13.6389   -3.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   12.2893   -3.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   11.8274   -3.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   12.8968   -3.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   14.0499   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   12.8438   -4.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   10.7803   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   11.7221   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   16.3942   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   15.2681   -4.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   18.0989   -3.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   17.7993   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   17.9349   -4.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   18.9862   -4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   17.5633   -4.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   18.4863   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   16.7844   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   17.8646   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   19.1808   -3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   17.6838   -5.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   16.7450   -6.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   18.4552   -6.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   15.4425   -7.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   14.1175   -7.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   13.4039   -8.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   14.0624   -9.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   12.5196   -8.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   13.0794   -9.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   13.4999   -6.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   16.0648   -8.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (285) 
35

>  <CG3:LigDesolv>  (285) 
3.408055

>  <CG3:Clash>  (285) 
0.518656

>  <Binding Affinity Score>  (285) 
-31.28

>  <CG4:HB>  (285) 
-2.440284

>  <FredScore>  (285) 
-8.90778

>  <CG3:Steric>  (285) 
-9.087781

>  <CG3:LigDesolvHB>  (285) 
-2.971196

>  <ID>  (285) 
9

>  <Unaligned Pharm. Score>  (285) 
37.64

>  <CG3:ProDesolv>  (285) 
1.66477

>  <IC50>  (285) 
10001

>  <COVALENT_DIST>  (285) 
7.98

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0954   18.7380   -8.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   19.3140   -7.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   18.6924   -6.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   17.2733   -6.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   17.0765   -5.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   15.6640   -4.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   15.1618   -4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   16.0118   -3.9244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   15.4700   -3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   14.1690   -3.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   13.3771   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   12.0088   -3.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   11.5345   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   12.6150   -4.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   13.7877   -4.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   12.5562   -4.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   10.4719   -4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   11.4374   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   16.1777   -3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   15.0121   -5.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   17.6932   -3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   19.1556   -3.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   19.3062   -4.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   20.3558   -5.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   18.7820   -4.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   19.7590   -4.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   19.5419   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   17.1352   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   17.6311   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   17.5511   -5.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   16.7337   -5.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   16.8837   -7.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   20.7664   -7.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   21.3277   -6.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   22.7962   -7.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   23.3488   -6.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   23.0805   -6.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   23.1032   -7.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   20.7061   -6.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   21.3817   -7.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (286) 
36

>  <CG3:LigDesolv>  (286) 
3.698635

>  <CG3:Clash>  (286) 
0.389296

>  <Binding Affinity Score>  (286) 
-19.99

>  <CG4:HB>  (286) 
-2.405848

>  <FredScore>  (286) 
-8.846367

>  <CG3:Steric>  (286) 
-9.429169

>  <CG3:LigDesolvHB>  (286) 
-3.210098

>  <ID>  (286) 
9

>  <Unaligned Pharm. Score>  (286) 
38.13

>  <CG3:ProDesolv>  (286) 
2.110817

>  <IC50>  (286) 
10001

>  <COVALENT_DIST>  (286) 
2.02

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1752   17.8760   -8.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   18.3016   -7.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   17.5081   -6.8207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   16.2411   -6.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   16.1970   -4.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   14.9000   -4.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   14.5276   -3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   15.4654   -3.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   15.0492   -3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   13.8003   -3.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   12.9165   -3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   11.5697   -3.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   10.9798   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   11.9635   -4.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   13.1950   -3.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   11.8030   -4.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    9.9141   -4.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   11.0857   -3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   15.8248   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   14.2328   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   16.4710   -4.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   17.7713   -5.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   17.7808   -6.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   18.7204   -7.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   16.9858   -7.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   18.6254   -4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   17.8918   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   15.6451   -4.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   16.5341   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   16.9545   -4.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   15.4360   -6.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   16.1083   -6.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   19.7584   -7.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   20.6666   -7.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   22.1409   -7.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   22.3836   -7.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   22.6624   -7.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   22.5227   -8.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   20.3438   -7.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   20.0743   -7.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (287) 
37

>  <CG3:LigDesolv>  (287) 
4.189992

>  <CG3:Clash>  (287) 
0.439348

>  <Binding Affinity Score>  (287) 
-22.44

>  <CG4:HB>  (287) 
-2.246977

>  <FredScore>  (287) 
-8.775624

>  <CG3:Steric>  (287) 
-10.742133

>  <CG3:LigDesolvHB>  (287) 
-2.744012

>  <ID>  (287) 
9

>  <Unaligned Pharm. Score>  (287) 
-1.0

>  <CG3:ProDesolv>  (287) 
2.328158

>  <IC50>  (287) 
10001

>  <COVALENT_DIST>  (287) 
1.86

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7276   21.1183   -6.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   19.9082   -6.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   19.3180   -5.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   17.8743   -5.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   17.5020   -4.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   16.0625   -4.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   15.3860   -4.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   16.0793   -3.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   15.3708   -3.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   14.0358   -3.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   13.4046   -3.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   12.0494   -3.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   11.7603   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   12.9478   -4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   13.9958   -4.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   13.0405   -4.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   10.7369   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   11.3683   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   15.9557   -3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   15.5261   -4.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   18.1406   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   19.6518   -3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   20.1691   -4.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   20.2991   -5.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   21.1747   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   20.1832   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   19.9103   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   17.6799   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   17.9503   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   17.8559   -5.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   17.3715   -5.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   17.5151   -6.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   19.0081   -6.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   19.4407   -7.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   18.5352   -8.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318   17.5684   -7.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638   18.9725   -8.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   18.3585   -9.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   20.5048   -7.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   17.9468   -6.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (288) 
38

>  <CG3:LigDesolv>  (288) 
3.118966

>  <CG3:Clash>  (288) 
0.413571

>  <Binding Affinity Score>  (288) 
-23.54

>  <CG4:HB>  (288) 
-2.622473

>  <FredScore>  (288) 
-8.556306

>  <CG3:Steric>  (288) 
-8.261705

>  <CG3:LigDesolvHB>  (288) 
-3.208132

>  <ID>  (288) 
9

>  <Unaligned Pharm. Score>  (288) 
38.1

>  <CG3:ProDesolv>  (288) 
2.003468

>  <IC50>  (288) 
10001

>  <COVALENT_DIST>  (288) 
5.24

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0610   17.5445   -7.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   18.3925   -7.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   18.1980   -5.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   16.8434   -5.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   16.8102   -4.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   15.4972   -3.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   15.0058   -3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   15.8598   -3.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   15.3287   -3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   14.0351   -3.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   13.2387   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   11.8758   -3.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   11.3943   -3.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   12.4648   -4.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   13.6385   -3.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   12.3989   -4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   10.3344   -4.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   11.3123   -3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   16.0393   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   14.9106   -3.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   17.8620   -3.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   19.2485   -3.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   19.2282   -4.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   20.2213   -5.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   18.9714   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   19.5970   -4.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   19.9612   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   17.6011   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   17.8916   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   17.0051   -5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   16.5626   -4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   16.1298   -6.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   19.7058   -7.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   19.8748   -8.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   21.2004   -9.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   21.8504   -8.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   21.0703  -10.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   21.7063   -9.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   19.0181   -9.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   20.5570   -6.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (289) 
39

>  <CG3:LigDesolv>  (289) 
3.932101

>  <CG3:Clash>  (289) 
0.546805

>  <Binding Affinity Score>  (289) 
-25.02

>  <CG4:HB>  (289) 
-2.520746

>  <FredScore>  (289) 
-8.486408

>  <CG3:Steric>  (289) 
-9.072539

>  <CG3:LigDesolvHB>  (289) 
-3.244053

>  <ID>  (289) 
9

>  <Unaligned Pharm. Score>  (289) 
-1.0

>  <CG3:ProDesolv>  (289) 
1.872022

>  <IC50>  (289) 
10001

>  <COVALENT_DIST>  (289) 
3.38

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6966   21.2329   -6.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   20.1490   -6.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   19.0829   -5.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   17.7457   -5.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   17.3985   -4.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   15.9664   -4.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   15.3674   -4.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   16.1332   -3.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   15.4987   -3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   14.1763   -3.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   13.4709   -3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   12.1070   -3.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   11.7333   -4.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   12.8749   -4.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   13.9816   -4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   12.8992   -5.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   10.6899   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   11.4741   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   16.1404   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   15.3763   -4.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   17.8609   -3.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   18.2005   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   19.2552   -4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   20.2621   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   19.1926   -4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   18.5725   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   17.2943   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   17.0689   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   18.7401   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   17.8797   -4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   17.0404   -5.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   17.6899   -6.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   19.9721   -7.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   20.7418   -8.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   20.5690   -9.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   20.1722  -10.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   21.5357   -9.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   19.8835   -9.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   21.5468   -7.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   19.1676   -8.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (290) 
40

>  <CG3:LigDesolv>  (290) 
3.195754

>  <CG3:Clash>  (290) 
0.449419

>  <Binding Affinity Score>  (290) 
-25.52

>  <CG4:HB>  (290) 
-2.322882

>  <FredScore>  (290) 
-8.246353

>  <CG3:Steric>  (290) 
-8.65228

>  <CG3:LigDesolvHB>  (290) 
-2.957254

>  <ID>  (290) 
9

>  <Unaligned Pharm. Score>  (290) 
38.24

>  <CG3:ProDesolv>  (290) 
2.04089

>  <IC50>  (290) 
10001

>  <COVALENT_DIST>  (290) 
2.17

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1822   21.1675   -6.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   19.9682   -5.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   19.4512   -5.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   18.0157   -5.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   17.7304   -4.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   16.3081   -4.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   15.6729   -3.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   16.3929   -3.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   15.7245   -3.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   14.4073   -3.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   13.7481   -3.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   12.4013   -3.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   12.0765   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   13.2322   -3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   14.2974   -3.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   13.2929   -3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   11.0533   -3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   11.7484   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   16.3299   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   15.7524   -4.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   18.4870   -3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   19.9839   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   20.3728   -4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   20.4659   -5.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   21.3740   -4.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   20.5599   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   20.2895   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   18.0711   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   18.3560   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   18.0471   -4.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   17.5394   -4.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   17.5682   -6.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   18.9987   -6.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820   19.3577   -7.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   18.3822   -7.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   17.4632   -7.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   18.8059   -7.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   18.1189   -8.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181   20.4106   -7.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   17.9491   -6.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (291) 
41

>  <CG3:LigDesolv>  (291) 
2.979175

>  <CG3:Clash>  (291) 
0.445982

>  <Binding Affinity Score>  (291) 
-20.56

>  <CG4:HB>  (291) 
-2.540224

>  <FredScore>  (291) 
-8.237336

>  <CG3:Steric>  (291) 
-7.420799

>  <CG3:LigDesolvHB>  (291) 
-3.547972

>  <ID>  (291) 
9

>  <Unaligned Pharm. Score>  (291) 
37.3

>  <CG3:ProDesolv>  (291) 
1.846502

>  <IC50>  (291) 
10001

>  <COVALENT_DIST>  (291) 
5.76

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4831   17.0890   -6.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   17.5330   -5.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   18.2223   -4.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   18.4981   -5.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   17.9707   -4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   16.5209   -4.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   15.7519   -3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   16.3553   -3.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   15.5585   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   14.2114   -2.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   13.6720   -3.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   12.3309   -3.4612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   12.1453   -4.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   13.3858   -4.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   14.3598   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   13.5615   -4.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   11.1485   -4.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   11.5927   -3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   16.0727   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   16.0508   -4.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   18.4681   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   18.2333   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   18.7676   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   19.8578   -3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884   18.4486   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   18.7245   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   17.1605   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   17.9549   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   19.5436   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   18.3171   -4.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   18.0149   -6.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   19.5771   -5.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253   17.3106   -5.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   17.7673   -6.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   17.5480   -5.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   17.4840   -4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3196   18.3871   -5.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185   16.6279   -6.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   18.3342   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   16.7451   -4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (292) 
42

>  <CG3:LigDesolv>  (292) 
3.472525

>  <CG3:Clash>  (292) 
0.509083

>  <Binding Affinity Score>  (292) 
-28.9

>  <CG4:HB>  (292) 
-2.435159

>  <FredScore>  (292) 
-8.116074

>  <CG3:Steric>  (292) 
-8.518271

>  <CG3:LigDesolvHB>  (292) 
-2.767418

>  <ID>  (292) 
9

>  <Unaligned Pharm. Score>  (292) 
37.93

>  <CG3:ProDesolv>  (292) 
1.623168

>  <IC50>  (292) 
10001

>  <COVALENT_DIST>  (292) 
7.24

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.8535   16.7192   -4.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   16.4404   -5.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   17.1571   -5.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   16.9346   -5.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   16.8041   -5.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   15.4218   -4.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   14.8882   -4.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   15.6742   -4.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   15.1043   -3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   13.8305   -3.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   13.1020   -3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   11.7749   -3.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   11.3618   -3.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   12.4399   -3.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   13.5480   -3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   12.4220   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   10.3388   -3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   11.1910   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   15.7607   -3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   14.8181   -4.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   17.6924   -3.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093   18.8456   -3.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   18.3103   -4.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   19.1334   -4.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   17.9757   -3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   19.4779   -4.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   19.4651   -3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   17.0941   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   18.0900   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   17.0855   -5.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   16.0155   -6.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   17.7520   -6.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   15.2711   -6.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   14.2083   -5.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353   13.0211   -6.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   12.8756   -7.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   12.1223   -6.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   13.1304   -7.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163   14.1777   -5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   15.3072   -6.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (293) 
43

>  <CG3:LigDesolv>  (293) 
3.818658

>  <CG3:Clash>  (293) 
0.694763

>  <Binding Affinity Score>  (293) 
-28.92

>  <CG4:HB>  (293) 
-2.514089

>  <FredScore>  (293) 
-8.108913

>  <CG3:Steric>  (293) 
-8.42704

>  <CG3:LigDesolvHB>  (293) 
-3.516712

>  <ID>  (293) 
9

>  <Unaligned Pharm. Score>  (293) 
-1.0

>  <CG3:ProDesolv>  (293) 
1.835506

>  <IC50>  (293) 
10001

>  <COVALENT_DIST>  (293) 
8.89

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.1971   21.4854   -6.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   20.2758   -6.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   19.7074   -6.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   18.2597   -5.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   17.9146   -4.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   16.4865   -4.6858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   15.8007   -4.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   16.4734   -3.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   15.7566   -3.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   14.4313   -3.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   13.8205   -3.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   12.4795   -3.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   12.2099   -3.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   13.3956   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   14.4224   -4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   13.5011   -4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   11.1998   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   11.7951   -3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   16.3248   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   15.9658   -4.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   18.6564   -3.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   20.1648   -3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   20.5828   -5.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   20.6453   -5.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   21.6020   -5.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   20.7012   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   20.4960   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   18.2646   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   18.4811   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   18.2029   -5.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   17.8139   -5.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   17.8205   -6.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   19.3516   -7.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   19.7619   -8.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   18.8324   -9.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267   17.9083   -8.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   19.2962   -9.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001   18.5702  -10.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   20.8249   -8.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   18.2917   -7.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (294) 
44

>  <CG3:LigDesolv>  (294) 
3.634363

>  <CG3:Clash>  (294) 
0.408384

>  <Binding Affinity Score>  (294) 
-21.84

>  <CG4:HB>  (294) 
-2.645509

>  <FredScore>  (294) 
-8.06356

>  <CG3:Steric>  (294) 
-8.193425

>  <CG3:LigDesolvHB>  (294) 
-3.554646

>  <ID>  (294) 
9

>  <Unaligned Pharm. Score>  (294) 
37.54

>  <CG3:ProDesolv>  (294) 
2.287274

>  <IC50>  (294) 
10001

>  <COVALENT_DIST>  (294) 
4.57

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2550   20.6484   -6.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   19.4803   -6.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   18.8116   -4.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   17.4019   -4.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   17.2028   -4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   15.7940   -4.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   15.3116   -3.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   16.1787   -3.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   15.6560   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   14.3595   -3.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   13.5499   -3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   12.1809   -3.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   11.6861   -3.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   12.7540   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   13.9401   -3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   12.6783   -4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   10.6197   -3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   11.6222   -3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   16.3770   -3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   15.1294   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   17.7559   -2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   19.2090   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   19.3635   -3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   20.4071   -3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   18.7984   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   19.8506   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   19.5472   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   17.1548   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   17.6953   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   17.7204   -4.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   16.8225   -4.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   17.0595   -5.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   18.7382   -7.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   18.7097   -8.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   17.9637   -9.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   17.9257   -9.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   18.4735   -9.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   16.9366   -9.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   19.2515   -7.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   18.2005   -7.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (295) 
45

>  <CG3:LigDesolv>  (295) 
2.951322

>  <CG3:Clash>  (295) 
0.579379

>  <Binding Affinity Score>  (295) 
-24.12

>  <CG4:HB>  (295) 
-2.335999

>  <FredScore>  (295) 
-7.857382

>  <CG3:Steric>  (295) 
-7.605925

>  <CG3:LigDesolvHB>  (295) 
-3.27933

>  <ID>  (295) 
9

>  <Unaligned Pharm. Score>  (295) 
37.9

>  <CG3:ProDesolv>  (295) 
1.83317

>  <IC50>  (295) 
10001

>  <COVALENT_DIST>  (295) 
4.13

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7320   17.6115   -7.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   17.2864   -6.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   17.8789   -5.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   18.4848   -5.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   17.9059   -4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   16.5282   -4.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   15.8628   -4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   16.5561   -3.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   15.8589   -3.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   14.5353   -3.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   13.9035   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   12.5584   -3.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   12.2653   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   13.4398   -3.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   14.4840   -3.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   13.5266   -4.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   11.2485   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   11.8864   -2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   16.4434   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   16.0301   -5.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   17.9747   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   17.4031   -2.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   18.0129   -3.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   19.0471   -3.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   17.4775   -3.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   17.5978   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   16.3148   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   17.4152   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   19.0186   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   18.4787   -4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   18.2899   -6.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   19.5765   -5.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   16.1851   -6.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   15.9180   -6.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   14.8077   -6.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   14.6248   -5.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9014   15.0804   -7.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   13.8738   -7.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   16.5268   -7.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   15.5819   -5.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (296) 
46

>  <CG3:LigDesolv>  (296) 
3.788503

>  <CG3:Clash>  (296) 
0.565467

>  <Binding Affinity Score>  (296) 
-30.5

>  <CG4:HB>  (296) 
-2.550025

>  <FredScore>  (296) 
-7.790536

>  <CG3:Steric>  (296) 
-7.91907

>  <CG3:LigDesolvHB>  (296) 
-3.429264

>  <ID>  (296) 
9

>  <Unaligned Pharm. Score>  (296) 
37.37

>  <CG3:ProDesolv>  (296) 
1.753853

>  <IC50>  (296) 
10001

>  <COVALENT_DIST>  (296) 
7.86

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4417   19.3562   -8.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   19.3515   -7.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   18.5302   -6.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   17.1919   -6.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   17.0080   -5.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   15.6490   -5.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   15.1775   -4.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   16.0231   -4.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   15.5124   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   14.2470   -3.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   13.4576   -3.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   12.1216   -3.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   11.6397   -3.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   12.6820   -4.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   13.8390   -4.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   12.6087   -4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   10.5992   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   11.5760   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   16.2156   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   15.0123   -5.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   17.3168   -3.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   18.6969   -3.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   18.8431   -4.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   19.8370   -4.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   18.1301   -4.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   19.4743   -3.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   18.8507   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   16.5620   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   17.2770   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   17.6821   -5.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   16.4690   -5.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   17.0303   -7.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   20.2889   -7.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266   19.8972   -7.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7834   20.8410   -7.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234   21.7288   -7.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   20.3590   -7.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809   21.1668   -6.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   18.8395   -7.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   21.3432   -7.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (297) 
47

>  <CG3:LigDesolv>  (297) 
4.00131

>  <CG3:Clash>  (297) 
0.484999

>  <Binding Affinity Score>  (297) 
-23.82

>  <CG4:HB>  (297) 
-2.484601

>  <FredScore>  (297) 
-7.146136

>  <CG3:Steric>  (297) 
-8.12748

>  <CG3:LigDesolvHB>  (297) 
-2.923905

>  <ID>  (297) 
9

>  <Unaligned Pharm. Score>  (297) 
37.9

>  <CG3:ProDesolv>  (297) 
1.90354

>  <IC50>  (297) 
10001

>  <COVALENT_DIST>  (297) 
4.92

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1861   14.9961   -7.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   15.7232   -6.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   16.9792   -6.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   17.5271   -6.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   17.9167   -4.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   16.7222   -3.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   15.9224   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   16.4718   -3.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   15.6469   -3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   14.3183   -3.4738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   13.8327   -3.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   12.5226   -3.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   12.3902   -3.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   13.6337   -3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   14.5546   -3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   13.8462   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   11.4244   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   11.7704   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   16.1178   -3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   16.4644   -3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   18.8237   -4.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   18.2589   -4.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   17.8773   -5.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   18.7753   -6.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   17.3314   -6.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   19.0021   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   17.3799   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   18.9637   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   19.8272   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   18.4473   -4.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   16.7520   -6.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   18.3991   -6.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   15.2209   -7.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   14.4981   -6.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705   13.9848   -6.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   13.7927   -7.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234   13.0455   -5.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417   14.6925   -6.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   14.2534   -5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   15.4674   -8.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (298) 
48

>  <CG3:LigDesolv>  (298) 
5.100553

>  <CG3:Clash>  (298) 
0.520573

>  <Binding Affinity Score>  (298) 
-26.29

>  <CG4:HB>  (298) 
-2.590553

>  <FredScore>  (298) 
-7.075991

>  <CG3:Steric>  (298) 
-9.030738

>  <CG3:LigDesolvHB>  (298) 
-3.166792

>  <ID>  (298) 
9

>  <Unaligned Pharm. Score>  (298) 
36.13

>  <CG3:ProDesolv>  (298) 
2.090965

>  <IC50>  (298) 
10001

>  <COVALENT_DIST>  (298) 
7.96

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0311   19.1232   -4.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   18.8250   -4.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   19.2593   -4.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   19.0149   -5.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   18.4345   -4.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   16.9895   -4.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   16.1536   -3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   16.6833   -3.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   15.8232   -2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   14.4757   -2.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   14.0111   -3.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   12.6898   -3.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   12.5857   -3.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   13.8591   -4.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   14.7693   -3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   14.0982   -4.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   11.6163   -3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   11.9122   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   16.2792   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   16.5740   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   18.9749   -2.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   20.2992   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   20.1227   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   21.1138   -3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   19.6538   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   21.0486   -3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   20.6644   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   18.2470   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   19.1094   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   18.6831   -4.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   18.3195   -5.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   19.9453   -5.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   17.9501   -6.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   17.0329   -6.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   16.1428   -7.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   15.9450   -7.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944   15.1874   -7.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   16.5844   -8.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640   16.9041   -5.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   18.0827   -6.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (299) 
49

>  <CG3:LigDesolv>  (299) 
3.946608

>  <CG3:Clash>  (299) 
0.602755

>  <Binding Affinity Score>  (299) 
-26.4

>  <CG4:HB>  (299) 
-2.351279

>  <FredScore>  (299) 
-6.812001

>  <CG3:Steric>  (299) 
-7.565207

>  <CG3:LigDesolvHB>  (299) 
-3.370034

>  <ID>  (299) 
9

>  <Unaligned Pharm. Score>  (299) 
36.94

>  <CG3:ProDesolv>  (299) 
1.925156

>  <IC50>  (299) 
10001

>  <COVALENT_DIST>  (299) 
6.24

$$$$
9
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6200   18.3093   -3.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   18.8323   -4.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   18.2222   -5.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   16.8799   -4.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   15.9272   -5.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   14.6399   -5.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   14.4543   -4.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   15.5143   -4.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   15.2792   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   14.1091   -3.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   13.0971   -3.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   11.7855   -3.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   11.0328   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   11.8743   -4.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   13.1857   -4.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   11.5687   -4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    9.9666   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   11.4284   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   16.1492   -3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   13.8348   -5.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   16.4827   -6.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   17.9031   -7.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   18.8096   -6.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   19.8118   -6.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   18.9140   -5.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   17.8792   -7.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   18.3122   -7.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   16.4993   -6.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   15.8380   -7.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   15.7833   -6.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   16.9771   -4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   16.4946   -3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   20.2022   -5.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021   20.6851   -5.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   22.0684   -5.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   22.4062   -6.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955   22.0788   -6.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546   22.7853   -4.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2497   20.0586   -4.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   20.8222   -5.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 32  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 33 34  2  0
 33 40  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
>  <Pose Index>  (300) 
50

>  <CG3:LigDesolv>  (300) 
4.093287

>  <CG3:Clash>  (300) 
0.485608

>  <Binding Affinity Score>  (300) 
-14.45

>  <CG4:HB>  (300) 
-2.056286

>  <FredScore>  (300) 
-6.694056

>  <CG3:Steric>  (300) 
-8.50902

>  <CG3:LigDesolvHB>  (300) 
-2.980848

>  <ID>  (300) 
9

>  <Unaligned Pharm. Score>  (300) 
-1.0

>  <CG3:ProDesolv>  (300) 
2.273203

>  <IC50>  (300) 
10001

>  <COVALENT_DIST>  (300) 
5.37

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5505   19.9765   -6.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   19.9931   -6.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   18.8958   -6.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   18.8916   -6.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   17.7760   -5.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   17.5864   -4.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   17.2331   -4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   15.8119   -4.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   15.2545   -3.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   16.0520   -3.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   15.4575   -3.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   14.1483   -3.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   13.4100   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   12.0489   -3.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   11.6356   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   12.7483   -3.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   13.8782   -3.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   12.7386   -3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   10.5880   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   11.4434   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   16.1240   -3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   15.1993   -4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   17.6227   -5.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   16.8756   -6.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   17.6828   -5.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   17.7652   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   16.7976   -3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   18.5117   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   18.0539   -5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   16.8416   -5.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   18.7496   -7.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   18.7354   -7.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   19.5890   -8.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   17.8229   -8.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   19.8222   -5.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   21.2698   -6.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   21.8174   -7.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   21.3267   -8.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   22.7529   -8.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   21.7291   -6.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (301) 
1

>  <CG3:LigDesolv>  (301) 
3.580056

>  <CG3:Clash>  (301) 
0.265728

>  <Binding Affinity Score>  (301) 
-25.76

>  <CG4:HB>  (301) 
-2.99478

>  <FredScore>  (301) 
-11.779909

>  <CG3:Steric>  (301) 
-11.421683

>  <CG3:LigDesolvHB>  (301) 
-3.5123

>  <ID>  (301) 
11

>  <Unaligned Pharm. Score>  (301) 
-1.0

>  <CG3:ProDesolv>  (301) 
2.303071

>  <IC50>  (301) 
33

>  <COVALENT_DIST>  (301) 
1.03

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4461   19.9412   -6.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   19.9577   -6.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   18.8605   -6.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   18.8562   -6.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   17.7406   -5.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   17.5510   -4.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   17.1978   -4.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   17.5873   -5.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   16.8402   -6.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   17.6474   -5.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   17.7298   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   15.7766   -4.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   15.2191   -4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   16.0166   -3.9844 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   15.4222   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   14.1130   -3.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   13.3747   -3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   12.0136   -3.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   11.6003   -3.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   12.7129   -3.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   13.8428   -3.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   12.7033   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   10.5527   -3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   11.4080   -3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   16.0886   -3.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   15.1640   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   16.7622   -3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   18.4764   -3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   18.0186   -5.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   16.8063   -6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   19.7869   -5.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   18.7143   -7.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   18.7001   -7.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   19.5536   -8.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   17.7875   -8.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   21.2345   -6.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   21.7820   -8.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   21.2914   -8.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   22.7175   -8.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   21.6937   -6.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 32  1  0
  4 31  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 12  1  0
  7 11  1  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 12 26  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 15 16  2  0
 15 25  1  0
 16 17  1  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 18 24  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 20 22  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (302) 
2

>  <AlignmentState>  (302) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (302) 
3.591481

>  <CG3:Clash>  (302) 
0.241868

>  <Binding Affinity Score>  (302) 
-25.7

>  <CG4:HB>  (302) 
-2.921753

>  <FredScore>  (302) 
-11.694953

>  <CG3:Steric>  (302) 
-11.399963

>  <CG3:LigDesolvHB>  (302) 
-3.373722

>  <ID>  (302) 
11

>  <Unaligned Pharm. Score>  (302) 
57.01

>  <CG3:ProDesolv>  (302) 
2.167137

>  <IC50>  (302) 
33

>  <COVALENT_DIST>  (302) 
1.01

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1023   20.0913   -6.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   20.0598   -6.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   18.9228   -5.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   18.8594   -5.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   17.6945   -4.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   17.5004   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   17.2166   -4.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   15.8008   -3.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   15.2884   -3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   16.1279   -3.7106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   15.5765   -3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   14.2748   -3.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   13.4935   -3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   12.1275   -3.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   11.6651   -3.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   12.7510   -3.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   13.9148   -3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   12.7016   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   10.6061   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   11.5500   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   16.2759   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   15.1572   -3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   17.6650   -5.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   16.9264   -6.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   17.7712   -5.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   17.7534   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   16.6754   -3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   18.4049   -3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   17.9225   -4.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   16.7759   -5.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223   18.7398   -7.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   18.6812   -7.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   19.6101   -7.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   17.8422   -7.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   19.7612   -5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   21.3199   -6.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   21.9140   -7.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   21.4725   -8.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   22.8403   -7.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   21.7296   -5.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (303) 
3

>  <AlignmentState>  (303) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (303) 
3.48209

>  <CG3:Clash>  (303) 
0.231597

>  <Binding Affinity Score>  (303) 
-20.92

>  <CG4:HB>  (303) 
-2.796021

>  <FredScore>  (303) 
-11.419814

>  <CG3:Steric>  (303) 
-11.134098

>  <CG3:LigDesolvHB>  (303) 
-3.292134

>  <ID>  (303) 
11

>  <Unaligned Pharm. Score>  (303) 
46.75

>  <CG3:ProDesolv>  (303) 
2.088751

>  <IC50>  (303) 
33

>  <COVALENT_DIST>  (303) 
1.62

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0909   19.9565   -5.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   19.9090   -5.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   18.7350   -5.7334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   18.6466   -6.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   17.3563   -5.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   16.9938   -4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   16.7930   -4.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   15.3787   -4.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   14.8701   -3.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   15.7120   -3.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   15.1641   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   13.8640   -3.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   13.0802   -3.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   11.7149   -3.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   11.2492   -4.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   12.3324   -4.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   13.4978   -3.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   12.2802   -4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   10.1901   -4.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   11.1399   -3.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   15.8653   -2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   14.7331   -4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   17.4552   -5.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   16.8285   -6.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   17.5936   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   17.2294   -3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   16.0799   -3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   17.7929   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   17.5174   -5.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   16.5341   -6.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   18.7314   -7.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   18.6499   -7.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   19.6838   -7.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   17.9213   -8.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   19.4656   -5.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   21.1894   -5.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   21.9561   -6.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   21.6370   -7.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   22.9063   -7.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   21.4736   -5.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (304) 
4

>  <AlignmentState>  (304) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (304) 
3.531726

>  <CG3:Clash>  (304) 
0.196024

>  <Binding Affinity Score>  (304) 
-20.28

>  <CG4:HB>  (304) 
-2.526901

>  <FredScore>  (304) 
-11.286415

>  <CG3:Steric>  (304) 
-11.407932

>  <CG3:LigDesolvHB>  (304) 
-3.131512

>  <ID>  (304) 
11

>  <Unaligned Pharm. Score>  (304) 
46.74

>  <CG3:ProDesolv>  (304) 
2.052179

>  <IC50>  (304) 
33

>  <COVALENT_DIST>  (304) 
1.94

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.8207   19.5912   -6.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   19.9839   -6.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   19.1680   -5.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   19.5954   -5.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   19.0119   -4.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   17.5137   -4.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   17.2079   -4.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   15.7781   -4.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   15.2004   -3.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   15.9876   -3.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   15.3733   -3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   14.0528   -3.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   13.3256   -3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   11.9574   -3.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   11.5595   -3.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   12.6894   -3.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   13.8141   -3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   12.6944   -4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   10.5092   -3.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   11.3375   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   16.0318   -3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   15.1728   -4.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   17.7373   -5.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   17.2117   -6.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   17.5542   -5.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   17.6747   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   16.9690   -4.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   17.1861   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   19.5278   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   19.2177   -4.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   19.2553   -6.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   19.5932   -6.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   19.7497   -7.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   18.1795   -6.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   20.6817   -5.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   21.4202   -6.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   22.3003   -6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   21.9584   -6.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   23.3672   -6.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   21.7225   -6.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (305) 
5

>  <AlignmentState>  (305) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (305) 
3.766332

>  <CG3:Clash>  (305) 
0.329669

>  <Binding Affinity Score>  (305) 
-21.71

>  <CG4:HB>  (305) 
-2.832585

>  <FredScore>  (305) 
-10.959583

>  <CG3:Steric>  (305) 
-10.950963

>  <CG3:LigDesolvHB>  (305) 
-3.810462

>  <ID>  (305) 
11

>  <Unaligned Pharm. Score>  (305) 
47.21

>  <CG3:ProDesolv>  (305) 
2.538427

>  <IC50>  (305) 
33

>  <COVALENT_DIST>  (305) 
1.73

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8710   21.2052   -4.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   20.0678   -4.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   18.9210   -5.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   18.9068   -5.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   17.7459   -4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   16.4047   -4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   16.5199   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   15.2648   -4.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   14.8968   -4.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   15.8485   -3.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   15.4362   -3.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   14.1790   -3.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   13.2816   -3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   11.9237   -3.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   11.3216   -3.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   12.3082   -4.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   13.5546   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   12.1400   -4.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   10.2460   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   11.4407   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   16.2230   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   14.6248   -5.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   17.6342   -5.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   17.3976   -6.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   17.7337   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   16.7342   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   16.0863   -5.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   15.6454   -3.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   17.9724   -3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   17.6674   -4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   18.8928   -6.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   18.9019   -6.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   19.7701   -7.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   17.9962   -7.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   19.8206   -4.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   19.9131   -4.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   20.5614   -5.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   21.1893   -6.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   20.4874   -5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   19.2776   -4.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (306) 
6

>  <CG3:LigDesolv>  (306) 
2.790127

>  <CG3:Clash>  (306) 
0.358048

>  <Binding Affinity Score>  (306) 
-20.23

>  <CG4:HB>  (306) 
-2.395826

>  <FredScore>  (306) 
-10.935081

>  <CG3:Steric>  (306) 
-10.397306

>  <CG3:LigDesolvHB>  (306) 
-3.281719

>  <ID>  (306) 
11

>  <Unaligned Pharm. Score>  (306) 
-1.0

>  <CG3:ProDesolv>  (306) 
1.991595

>  <IC50>  (306) 
33

>  <COVALENT_DIST>  (306) 
3.31

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.0263   21.5099   -4.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   20.3725   -4.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   19.2257   -5.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   19.2115   -5.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   18.0506   -4.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955   16.7094   -4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   16.8246   -4.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   15.5695   -4.7349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   15.2016   -4.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   16.1533   -3.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   15.7410   -3.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   14.4838   -3.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   13.5863   -3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   12.2285   -3.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   11.6263   -3.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   12.6129   -4.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   13.8593   -4.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   12.4447   -4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   10.5508   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   11.7455   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   16.5278   -3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   14.9295   -5.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   17.9389   -5.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   17.7024   -6.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   18.0384   -5.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   17.0389   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   16.3911   -5.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   15.9501   -4.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   18.2771   -3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   17.9722   -4.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   19.1975   -6.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   19.2067   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   20.0748   -7.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   18.3010   -7.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   20.1253   -4.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   20.2178   -4.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   20.8661   -5.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   21.4941   -6.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   20.7921   -5.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   19.5824   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (307) 
7

>  <CG3:LigDesolv>  (307) 
2.719629

>  <CG3:Clash>  (307) 
0.260214

>  <Binding Affinity Score>  (307) 
-13.81

>  <CG4:HB>  (307) 
-2.244677

>  <FredScore>  (307) 
-10.840219

>  <CG3:Steric>  (307) 
-10.490264

>  <CG3:LigDesolvHB>  (307) 
-3.061615

>  <ID>  (307) 
11

>  <Unaligned Pharm. Score>  (307) 
37.74

>  <CG3:ProDesolv>  (307) 
1.976493

>  <IC50>  (307) 
33

>  <COVALENT_DIST>  (307) 
3.07

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4571   18.8162   -7.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   19.1227   -7.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   18.2598   -6.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   18.5683   -6.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   18.0520   -5.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   16.6036   -4.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   16.4296   -4.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   15.0390   -4.6454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   14.6114   -4.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   15.5179   -4.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   15.0480   -3.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   13.7714   -3.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   12.9209   -3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   11.5584   -3.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   11.0132   -3.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   12.0415   -4.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   13.2551   -4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   11.9220   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    9.9435   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   11.0362   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   15.7996   -3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   14.3462   -4.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   16.8859   -6.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   16.2441   -7.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   16.8024   -6.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   17.0202   -4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   15.9394   -5.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   16.3335   -3.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   18.6850   -4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   18.1583   -5.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   18.0379   -7.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   18.2902   -7.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   18.4866   -8.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   16.9572   -7.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   19.6537   -6.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   20.5016   -7.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   21.4816   -7.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   21.2609   -7.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   22.5132   -7.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   20.6822   -7.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (308) 
8

>  <CG3:LigDesolv>  (308) 
3.816763

>  <CG3:Clash>  (308) 
0.383536

>  <Binding Affinity Score>  (308) 
-21.96

>  <CG4:HB>  (308) 
-2.472845

>  <FredScore>  (308) 
-10.794102

>  <CG3:Steric>  (308) 
-10.856769

>  <CG3:LigDesolvHB>  (308) 
-3.822202

>  <ID>  (308) 
11

>  <Unaligned Pharm. Score>  (308) 
-1.0

>  <CG3:ProDesolv>  (308) 
2.157416

>  <IC50>  (308) 
33

>  <COVALENT_DIST>  (308) 
1.19

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0560   19.4982   -6.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   19.3988   -6.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   18.2436   -6.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   18.1018   -6.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   16.9777   -5.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   16.9222   -4.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   16.6907   -4.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   15.3056   -4.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   14.8750   -4.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   15.7706   -4.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   15.2984   -3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   14.0289   -3.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   13.1891   -3.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   11.8358   -3.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   11.3001   -3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   12.3251   -3.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   13.5269   -3.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   12.2113   -4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   10.2385   -3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   11.3134   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   16.0413   -3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   14.6210   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   17.0507   -6.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   16.2438   -6.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   17.2066   -6.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   17.3124   -3.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   16.1239   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   17.8660   -3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   17.1737   -5.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   16.0188   -6.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   17.8484   -8.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   17.7347   -8.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786   18.6881   -8.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   16.9409   -8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   19.0101   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   20.5931   -7.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   21.1108   -8.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   20.6562   -9.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   21.9862   -8.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   21.0183   -6.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (309) 
9

>  <CG3:LigDesolv>  (309) 
3.643564

>  <CG3:Clash>  (309) 
0.359298

>  <Binding Affinity Score>  (309) 
-21.98

>  <CG4:HB>  (309) 
-2.556018

>  <FredScore>  (309) 
-10.740593

>  <CG3:Steric>  (309) 
-10.758015

>  <CG3:LigDesolvHB>  (309) 
-3.416588

>  <ID>  (309) 
11

>  <Unaligned Pharm. Score>  (309) 
-1.0

>  <CG3:ProDesolv>  (309) 
1.987166

>  <IC50>  (309) 
33

>  <COVALENT_DIST>  (309) 
1.79

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6603   16.4466   -8.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   17.4907   -7.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   17.5694   -6.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   18.7930   -5.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   18.9205   -4.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   17.6399   -3.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   16.4705   -4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   15.2467   -4.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   14.8825   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   15.8391   -3.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   15.4302   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   14.1722   -3.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   13.2698   -3.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   11.9099   -3.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   11.3025   -3.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   12.2879   -4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   13.5389   -3.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   12.1159   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   10.2246   -3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   11.4288   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   16.2209   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   14.6282   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   16.3217   -5.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   16.0484   -4.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   15.5118   -6.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   16.6368   -5.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   17.4441   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   17.7755   -3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   19.1852   -5.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   19.7459   -3.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   18.8450   -4.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   19.7575   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   18.8298   -4.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   17.9849   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   19.6717   -6.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670   18.7441   -8.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   18.8660   -8.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476   18.0536   -8.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   19.7614   -8.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   19.5317   -8.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (310) 
10

>  <CG3:LigDesolv>  (310) 
3.844778

>  <CG3:Clash>  (310) 
0.313866

>  <Binding Affinity Score>  (310) 
-22.33

>  <CG4:HB>  (310) 
-2.330029

>  <FredScore>  (310) 
-10.471437

>  <CG3:Steric>  (310) 
-10.855241

>  <CG3:LigDesolvHB>  (310) 
-3.280935

>  <ID>  (310) 
11

>  <Unaligned Pharm. Score>  (310) 
37.42

>  <CG3:ProDesolv>  (310) 
1.836124

>  <IC50>  (310) 
33

>  <COVALENT_DIST>  (310) 
6.01

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9820   16.9809   -8.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   17.9868   -7.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   17.9721   -6.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   19.1645   -5.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   19.1086   -4.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   17.7731   -3.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   16.6309   -4.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   15.3636   -4.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   14.8336   -3.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   15.6617   -3.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   15.0931   -3.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   13.7838   -3.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   13.0145   -3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   11.6450   -3.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   11.1979   -3.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   12.2973   -4.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   13.4538   -3.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   12.2616   -4.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   10.1387   -3.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   11.0555   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   15.7837   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   14.8416   -3.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   16.6670   -5.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   16.4801   -4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   15.8720   -6.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   16.7131   -5.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   17.6502   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   17.7737   -3.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   19.2860   -5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   19.9198   -3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   19.3495   -4.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   20.2384   -3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   19.4613   -4.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   18.4811   -3.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   20.0558   -5.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   19.2983   -8.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   19.5873   -8.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   18.8657   -8.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   20.5331   -8.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   19.9915   -8.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (311) 
11

>  <CG3:LigDesolv>  (311) 
3.731616

>  <CG3:Clash>  (311) 
0.374091

>  <Binding Affinity Score>  (311) 
-22.91

>  <CG4:HB>  (311) 
-2.505247

>  <FredScore>  (311) 
-10.288404

>  <CG3:Steric>  (311) 
-10.613048

>  <CG3:LigDesolvHB>  (311) 
-3.263611

>  <ID>  (311) 
11

>  <Unaligned Pharm. Score>  (311) 
-1.0

>  <CG3:ProDesolv>  (311) 
1.987795

>  <IC50>  (311) 
33

>  <COVALENT_DIST>  (311) 
4.83

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1439   20.6982   -6.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   19.5382   -6.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   18.4781   -6.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   18.5467   -6.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   17.7788   -5.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   16.3765   -4.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   16.4426   -4.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   15.1037   -4.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   14.8194   -4.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   15.8258   -3.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   15.4945   -3.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   14.2726   -3.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   13.3178   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   11.9757   -3.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   11.3005   -4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   12.2237   -4.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   13.5058   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   11.9906   -4.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   10.2246   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   11.5494   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   16.3235   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   14.3374   -5.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   17.1496   -6.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   16.5715   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   17.2328   -5.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   16.9875   -3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   15.7455   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   15.9250   -3.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   18.3480   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111   17.7184   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   18.0701   -7.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656   18.1458   -7.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   18.6886   -8.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   17.0349   -7.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   19.5875   -6.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   19.2566   -6.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   19.9016   -5.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   20.6193   -5.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   19.7375   -5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   18.5344   -7.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (312) 
12

>  <CG3:LigDesolv>  (312) 
3.229311

>  <CG3:Clash>  (312) 
0.198508

>  <Binding Affinity Score>  (312) 
-17.06

>  <CG4:HB>  (312) 
-1.961152

>  <FredScore>  (312) 
-10.278279

>  <CG3:Steric>  (312) 
-10.960616

>  <CG3:LigDesolvHB>  (312) 
-2.666753

>  <ID>  (312) 
11

>  <Unaligned Pharm. Score>  (312) 
37.09

>  <CG3:ProDesolv>  (312) 
1.882424

>  <IC50>  (312) 
33

>  <COVALENT_DIST>  (312) 
3.04

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9530   20.9582   -6.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   19.7416   -6.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   18.8389   -5.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   19.1079   -5.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   18.5352   -4.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   17.0875   -4.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   16.9527   -4.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   15.5647   -4.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   15.1548   -3.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   16.0772   -3.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   15.6243   -3.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   14.3511   -3.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   13.4842   -3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   12.1204   -3.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   11.5563   -3.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   12.5737   -3.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   13.8001   -3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   12.4388   -4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   10.4825   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   11.6093   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   16.3885   -3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   14.8601   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   17.4653   -5.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   16.8411   -6.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   17.4086   -5.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   17.5286   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   16.4349   -4.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   16.7766   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   19.1505   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   18.6148   -4.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   18.5981   -6.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   18.8214   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   19.0853   -7.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   17.5228   -6.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   20.1886   -5.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   19.2060   -7.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   18.5550   -8.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   18.4255   -8.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   18.1395   -9.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   19.3550   -7.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (313) 
13

>  <CG3:LigDesolv>  (313) 
3.132395

>  <CG3:Clash>  (313) 
0.4019

>  <Binding Affinity Score>  (313) 
-25.62

>  <CG4:HB>  (313) 
-2.452631

>  <FredScore>  (313) 
-10.173553

>  <CG3:Steric>  (313) 
-10.238978

>  <CG3:LigDesolvHB>  (313) 
-3.165512

>  <ID>  (313) 
11

>  <Unaligned Pharm. Score>  (313) 
-1.0

>  <CG3:ProDesolv>  (313) 
2.149274

>  <IC50>  (313) 
33

>  <COVALENT_DIST>  (313) 
3.12

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4241   16.1564   -8.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   17.1703   -7.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   17.2155   -6.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   18.3908   -5.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   18.5700   -4.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830   17.2836   -3.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   16.1740   -4.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   14.9385   -4.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   14.6467   -3.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   15.6495   -3.4905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   15.3108   -3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   14.0845   -2.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   13.1336   -3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   11.7887   -3.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   11.1190   -3.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   12.0487   -4.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   13.3292   -3.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   11.8210   -4.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   10.0420   -3.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   11.3570   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   16.1371   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   14.2550   -4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   15.9683   -5.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   15.6008   -5.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   15.2059   -6.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   16.4364   -5.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   16.9937   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   17.4647   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   18.9292   -5.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   19.3485   -3.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   18.3049   -4.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372   19.1836   -4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   18.2568   -5.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   17.4128   -4.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   19.2978   -6.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   18.4230   -8.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555   18.4739   -8.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002   17.6055   -8.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701   19.3648   -9.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   19.2677   -8.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (314) 
14

>  <CG3:LigDesolv>  (314) 
4.080773

>  <CG3:Clash>  (314) 
0.375648

>  <Binding Affinity Score>  (314) 
-19.6

>  <CG4:HB>  (314) 
-2.197185

>  <FredScore>  (314) 
-9.908144

>  <CG3:Steric>  (314) 
-10.931732

>  <CG3:LigDesolvHB>  (314) 
-3.021287

>  <ID>  (314) 
11

>  <Unaligned Pharm. Score>  (314) 
-1.0

>  <CG3:ProDesolv>  (314) 
1.785639

>  <IC50>  (314) 
33

>  <COVALENT_DIST>  (314) 
6.15

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2175   21.1541   -6.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   19.9375   -6.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   19.0348   -6.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   19.3038   -5.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   18.7311   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   17.2834   -4.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   17.1486   -4.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   15.7606   -4.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   15.3507   -4.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   16.2732   -3.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   15.8202   -3.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   14.5470   -3.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   13.6801   -3.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   12.3163   -3.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   11.7522   -3.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   12.7697   -4.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   13.9960   -3.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   12.6347   -4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   10.6784   -3.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   11.8052   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   16.5844   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   15.0560   -4.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   17.6612   -5.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   17.0370   -6.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   17.6046   -5.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   17.7245   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   16.6308   -4.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   16.9725   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   19.3464   -3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   18.8107   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   18.7940   -6.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   19.0173   -6.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   19.2812   -7.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   17.7187   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   20.3845   -5.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   19.4019   -7.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   18.7509   -8.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   18.6214   -8.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   18.3354   -9.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   19.5509   -7.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (315) 
15

>  <CG3:LigDesolv>  (315) 
3.140856

>  <CG3:Clash>  (315) 
0.31508

>  <Binding Affinity Score>  (315) 
-18.74

>  <CG4:HB>  (315) 
-2.222981

>  <FredScore>  (315) 
-9.861634

>  <CG3:Steric>  (315) 
-10.089434

>  <CG3:LigDesolvHB>  (315) 
-2.976066

>  <ID>  (315) 
11

>  <Unaligned Pharm. Score>  (315) 
37.57

>  <CG3:ProDesolv>  (315) 
1.970911

>  <IC50>  (315) 
33

>  <COVALENT_DIST>  (315) 
2.91

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.6630   18.8397   -7.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   19.4657   -7.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   19.0163   -6.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   19.6902   -6.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   19.6621   -4.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   18.2799   -3.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   17.7289   -4.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   16.3881   -3.7838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   15.7755   -3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   16.5262   -3.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   15.8787   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   14.5560   -3.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   13.8660   -3.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   12.5060   -3.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   12.1490   -3.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   13.2975   -3.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   14.3912   -3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   13.3348   -4.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   11.1111   -4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   11.8649   -3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   16.5084   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   15.8760   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   17.7035   -5.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   16.9993   -6.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   17.3558   -6.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   18.3570   -3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   17.6072   -4.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   18.3532   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   20.3586   -4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   20.0305   -4.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   19.0941   -6.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   19.6134   -6.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   19.2038   -7.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   18.0385   -6.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   20.7480   -6.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   20.7829   -8.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   20.9896   -9.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   20.1984   -9.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   21.9348   -9.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   21.5470   -7.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (316) 
16

>  <CG3:LigDesolv>  (316) 
4.003162

>  <CG3:Clash>  (316) 
0.416179

>  <Binding Affinity Score>  (316) 
-21.49

>  <CG4:HB>  (316) 
-2.548122

>  <FredScore>  (316) 
-9.832826

>  <CG3:Steric>  (316) 
-10.871081

>  <CG3:LigDesolvHB>  (316) 
-3.354197

>  <ID>  (316) 
11

>  <Unaligned Pharm. Score>  (316) 
37.53

>  <CG3:ProDesolv>  (316) 
2.521234

>  <IC50>  (316) 
33

>  <COVALENT_DIST>  (316) 
1.28

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0237   18.6313   -7.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   19.2307   -7.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   18.7407   -6.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   19.3839   -5.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   19.3106   -4.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   17.9154   -3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   17.3969   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   16.0448   -3.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   15.4466   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   16.2060   -3.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   15.5724   -3.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   14.2564   -3.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   13.5571   -3.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   12.2005   -3.6808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   11.8314   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   12.9686   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   14.0677   -3.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   12.9951   -4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   10.7940   -4.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   11.5692   -3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   16.2089   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   15.5132   -3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   17.4158   -5.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   16.7135   -6.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   17.0909   -5.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   18.0249   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   17.2399   -4.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   17.9575   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   20.0051   -3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   19.6565   -4.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   18.7905   -6.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   19.2875   -6.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   18.9320   -7.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   17.7273   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   20.4496   -6.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   20.5601   -7.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   20.8073   -9.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   20.0396   -9.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   21.7635   -9.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   21.3001   -7.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (317) 
17

>  <CG3:LigDesolv>  (317) 
4.341478

>  <CG3:Clash>  (317) 
0.325556

>  <Binding Affinity Score>  (317) 
-17.98

>  <CG4:HB>  (317) 
-2.276918

>  <FredScore>  (317) 
-9.649063

>  <CG3:Steric>  (317) 
-11.185328

>  <CG3:LigDesolvHB>  (317) 
-2.765716

>  <ID>  (317) 
11

>  <Unaligned Pharm. Score>  (317) 
38.07

>  <CG3:ProDesolv>  (317) 
1.911865

>  <IC50>  (317) 
33

>  <COVALENT_DIST>  (317) 
1.48

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4376   19.8686   -7.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   18.6835   -7.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   18.1744   -5.8349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   18.8701   -4.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   18.6783   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   17.2253   -3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   16.6460   -4.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   15.2471   -4.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   14.8030   -4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   15.7001   -3.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   15.2142   -3.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   13.9291   -3.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   13.0885   -3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   11.7213   -3.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   11.1893   -3.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   12.2311   -4.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   13.4394   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   12.1238   -4.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   10.1182   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   11.1875   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   15.9586   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   14.5609   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   16.7871   -5.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   16.1824   -5.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   16.4141   -6.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   17.1732   -5.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   16.6431   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   17.1762   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   19.2742   -3.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   19.0725   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   18.4353   -3.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   18.9698   -3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   18.6589   -4.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   17.3660   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   19.9470   -4.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   17.7389   -8.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   17.0470   -7.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894   17.1817   -7.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   16.3391   -8.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   17.6317   -9.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (318) 
18

>  <CG3:LigDesolv>  (318) 
3.283031

>  <CG3:Clash>  (318) 
0.512321

>  <Binding Affinity Score>  (318) 
-26.37

>  <CG4:HB>  (318) 
-2.4915

>  <FredScore>  (318) 
-9.634777

>  <CG3:Steric>  (318) 
-9.584538

>  <CG3:LigDesolvHB>  (318) 
-3.37178

>  <ID>  (318) 
11

>  <Unaligned Pharm. Score>  (318) 
-1.0

>  <CG3:ProDesolv>  (318) 
2.017689

>  <IC50>  (318) 
33

>  <COVALENT_DIST>  (318) 
6.11

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3857   17.6466   -8.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   18.6018   -7.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   18.5014   -6.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   19.6193   -5.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   19.5742   -4.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   18.1975   -3.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   17.1461   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   15.8335   -4.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   15.3480   -3.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   16.2064   -3.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   15.6808   -2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   14.3891   -2.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   13.5880   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   12.2255   -3.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   11.7385   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   12.8050   -4.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   13.9820   -3.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   12.7344   -4.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   10.6780   -4.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   11.6658   -3.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   16.3949   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   15.2435   -4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   17.1640   -5.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   16.8640   -5.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   16.4395   -6.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   17.3445   -5.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   17.9570   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   18.2178   -3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   19.8649   -4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   20.3161   -3.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   19.6452   -4.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   20.4820   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   19.7549   -5.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   18.7172   -3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   20.5665   -5.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   19.9453   -8.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   20.1902   -8.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   19.4102   -8.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   21.1563   -9.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   20.6970   -8.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (319) 
19

>  <CG3:LigDesolv>  (319) 
3.70693

>  <CG3:Clash>  (319) 
0.402329

>  <Binding Affinity Score>  (319) 
-21.56

>  <CG4:HB>  (319) 
-2.533767

>  <FredScore>  (319) 
-9.598098

>  <CG3:Steric>  (319) 
-10.059459

>  <CG3:LigDesolvHB>  (319) 
-3.155156

>  <ID>  (319) 
11

>  <Unaligned Pharm. Score>  (319) 
37.68

>  <CG3:ProDesolv>  (319) 
2.041025

>  <IC50>  (319) 
33

>  <COVALENT_DIST>  (319) 
4.15

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3215   17.9242   -8.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   18.9342   -7.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   18.9273   -6.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   20.1271   -5.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   20.0607   -4.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   18.7304   -3.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   17.5781   -4.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   16.3171   -4.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   15.7732   -3.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   16.5893   -3.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   16.0075   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   14.6950   -2.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   13.9381   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   12.5690   -3.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   12.1363   -3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   13.2445   -3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   14.3916   -3.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   13.2206   -4.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   11.0798   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   11.9707   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   16.6887   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   15.8105   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   17.6259   -5.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   17.4600   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   16.8225   -6.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   17.6392   -5.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   18.6284   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   18.7216   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   20.2171   -5.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   20.8801   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   20.3416   -4.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   21.2356   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   20.4599   -5.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   19.4828   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   21.0097   -6.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   20.2419   -8.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   20.5452   -8.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   19.8375   -8.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   21.4891   -9.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   20.9210   -8.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (320) 
20

>  <CG3:LigDesolv>  (320) 
3.509099

>  <CG3:Clash>  (320) 
0.378633

>  <Binding Affinity Score>  (320) 
-22.69

>  <CG4:HB>  (320) 
-2.587432

>  <FredScore>  (320) 
-9.592724

>  <CG3:Steric>  (320) 
-9.760453

>  <CG3:LigDesolvHB>  (320) 
-3.299237

>  <ID>  (320) 
11

>  <Unaligned Pharm. Score>  (320) 
36.99

>  <CG3:ProDesolv>  (320) 
2.166667

>  <IC50>  (320) 
33

>  <COVALENT_DIST>  (320) 
3.79

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1641   20.6078   -6.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   19.3911   -6.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   18.4885   -5.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   18.7575   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   18.1848   -4.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   16.7371   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   16.6022   -4.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   15.2143   -3.9342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   14.8044   -3.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   15.7268   -3.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   15.2739   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502   14.0007   -3.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   13.1338   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   11.7700   -3.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   11.2059   -3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   12.2233   -3.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   13.4496   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   12.0884   -3.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   10.1321   -3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   11.2589   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   16.0380   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   14.5097   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   17.1149   -5.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   16.4907   -6.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   17.0582   -5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   17.1782   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   16.0844   -4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   16.4261   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   18.8001   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   18.2644   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   18.2477   -6.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   18.4710   -6.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   18.7349   -7.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   17.1723   -6.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   19.8381   -5.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   18.8556   -7.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   18.2046   -8.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   18.0751   -8.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   17.7890   -9.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   19.0046   -6.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (321) 
21

>  <CG3:LigDesolv>  (321) 
3.080536

>  <CG3:Clash>  (321) 
0.519742

>  <Binding Affinity Score>  (321) 
-25.22

>  <CG4:HB>  (321) 
-2.410622

>  <FredScore>  (321) 
-9.569098

>  <CG3:Steric>  (321) 
-9.170395

>  <CG3:LigDesolvHB>  (321) 
-3.429412

>  <ID>  (321) 
11

>  <Unaligned Pharm. Score>  (321) 
-1.0

>  <CG3:ProDesolv>  (321) 
1.841053

>  <IC50>  (321) 
33

>  <COVALENT_DIST>  (321) 
3.46

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1134   16.9100   -8.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   17.7116   -7.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   17.4534   -6.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   18.3513   -5.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   18.4036   -4.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   17.0249   -4.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   16.2292   -5.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   14.8973   -4.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   14.6039   -4.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   15.5942   -4.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   15.2547   -3.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   14.0386   -3.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   13.0998   -3.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   11.7672   -3.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   11.1080   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   12.0317   -4.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   13.2978   -4.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   11.8094   -4.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   10.0416   -3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   11.3369   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   16.0709   -3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   14.1435   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   16.1333   -6.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   15.5532   -5.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   15.6053   -7.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   16.7194   -5.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   16.4958   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   17.1412   -3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   18.9756   -4.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   18.9509   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   17.9551   -4.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   18.6358   -3.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   18.0055   -5.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   16.9405   -4.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   19.3735   -5.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   19.0367   -8.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   19.5493   -9.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   18.9959  -10.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   20.5171   -9.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   19.5583   -7.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (322) 
22

>  <CG3:LigDesolv>  (322) 
3.859273

>  <CG3:Clash>  (322) 
0.430298

>  <Binding Affinity Score>  (322) 
-19.0

>  <CG4:HB>  (322) 
-2.225591

>  <FredScore>  (322) 
-9.529018

>  <CG3:Steric>  (322) 
-10.012362

>  <CG3:LigDesolvHB>  (322) 
-3.355354

>  <ID>  (322) 
11

>  <Unaligned Pharm. Score>  (322) 
-1.0

>  <CG3:ProDesolv>  (322) 
1.774719

>  <IC50>  (322) 
33

>  <COVALENT_DIST>  (322) 
5.05

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.1599   18.2518   -8.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   18.9152   -7.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   18.4502   -6.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   19.1841   -5.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   19.0363   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   17.5931   -3.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   16.9735   -5.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   15.5832   -4.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   15.1657   -4.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   16.0824   -3.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   15.6222   -3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   14.3464   -3.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   13.4855   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   12.1210   -3.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   11.5641   -3.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   12.5869   -4.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   13.8091   -4.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.4581   -4.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   10.4910   -4.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   11.6048   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   16.3819   -3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   14.8827   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   17.0717   -6.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   16.4694   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   16.6699   -7.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   17.4958   -5.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   17.0186   -3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   17.5741   -3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   19.6299   -4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   19.4590   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   18.7544   -4.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   19.3166   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   18.9470   -5.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   17.6922   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   20.2538   -5.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   20.2989   -7.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   20.9720   -8.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   20.5036   -9.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   21.9901   -9.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818   20.7319   -7.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (323) 
23

>  <CG3:LigDesolv>  (323) 
3.697392

>  <CG3:Clash>  (323) 
0.459423

>  <Binding Affinity Score>  (323) 
-23.66

>  <CG4:HB>  (323) 
-2.513019

>  <FredScore>  (323) 
-9.408735

>  <CG3:Steric>  (323) 
-9.557543

>  <CG3:LigDesolvHB>  (323) 
-3.364609

>  <ID>  (323) 
11

>  <Unaligned Pharm. Score>  (323) 
37.71

>  <CG3:ProDesolv>  (323) 
1.869621

>  <IC50>  (323) 
33

>  <COVALENT_DIST>  (323) 
3.44

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1557   17.0778   -8.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   17.6706   -7.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   17.1894   -6.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   17.8213   -5.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   17.7803   -4.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   16.4028   -3.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   15.8972   -5.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   14.5599   -4.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   14.2902   -4.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   15.3102   -3.9969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   14.9928   -3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   13.7733   -3.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   12.8046   -3.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   11.4609   -3.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   10.7699   -4.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   11.6844   -4.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   12.9775   -4.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   11.4385   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    9.6904   -4.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   11.0437   -3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   15.8324   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   13.7838   -5.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   15.8831   -6.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815   15.1585   -5.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   15.5685   -7.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   16.5482   -5.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   15.7064   -3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   16.4692   -3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   18.4972   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   18.1157   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   17.1907   -4.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   17.6795   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160   17.3096   -5.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   16.1316   -4.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   18.8815   -5.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   18.9812   -7.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   19.7355   -8.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   19.3848   -9.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   20.7063   -9.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   19.2967   -7.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (324) 
24

>  <CG3:LigDesolv>  (324) 
3.967394

>  <CG3:Clash>  (324) 
0.375432

>  <Binding Affinity Score>  (324) 
-17.9

>  <CG4:HB>  (324) 
-2.003882

>  <FredScore>  (324) 
-9.329771

>  <CG3:Steric>  (324) 
-10.603598

>  <CG3:LigDesolvHB>  (324) 
-2.719805

>  <ID>  (324) 
11

>  <Unaligned Pharm. Score>  (324) 
-1.0

>  <CG3:ProDesolv>  (324) 
1.654688

>  <IC50>  (324) 
33

>  <COVALENT_DIST>  (324) 
5.2

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7972   18.0499   -7.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   19.0417   -7.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   19.0069   -5.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   20.1962   -5.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   20.0302   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   18.6954   -3.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   17.5469   -4.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   16.2877   -3.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   15.6501   -3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   16.3813   -3.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   15.7099   -3.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   14.3797   -3.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   13.7098   -3.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   12.3485   -3.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   12.0158   -3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   13.1812   -3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   14.2605   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   13.2391   -3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   10.9810   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   11.6913   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   16.3245   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   15.8552   -3.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   17.6971   -5.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   17.6079   -4.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   16.8923   -5.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   17.5329   -5.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   18.6632   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   18.6099   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   20.1095   -5.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   20.8509   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   20.5197   -4.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   21.4049   -3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   20.7049   -4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   19.6809   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   21.0618   -5.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   20.3581   -7.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   20.7582   -8.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   20.1213   -7.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   21.7137   -8.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   20.9648   -7.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (325) 
25

>  <CG3:LigDesolv>  (325) 
3.627446

>  <CG3:Clash>  (325) 
0.39506

>  <Binding Affinity Score>  (325) 
-22.55

>  <CG4:HB>  (325) 
-2.659381

>  <FredScore>  (325) 
-9.165829

>  <CG3:Steric>  (325) 
-8.917947

>  <CG3:LigDesolvHB>  (325) 
-3.548643

>  <ID>  (325) 
11

>  <Unaligned Pharm. Score>  (325) 
37.5

>  <CG3:ProDesolv>  (325) 
1.937636

>  <IC50>  (325) 
33

>  <COVALENT_DIST>  (325) 
3.96

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.6864   17.2699   -8.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   17.5489   -7.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   17.6057   -6.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   17.4678   -6.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   18.1194   -5.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   17.5735   -4.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   17.3279   -4.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   15.9035   -4.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   15.3736   -3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   16.2010   -3.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   15.6325   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   14.3238   -2.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   13.5552   -3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   12.1864   -3.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   11.7397   -3.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   12.8388   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   13.9944   -3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   12.8033   -4.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   10.6812   -3.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   11.5970   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   16.3226   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   15.2686   -4.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   17.9404   -5.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   17.5951   -5.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   19.0362   -5.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   17.7778   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   16.6341   -3.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   18.2835   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   19.1998   -5.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   17.9940   -5.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   16.0060   -6.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   15.9459   -6.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   15.6068   -7.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   15.4201   -5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   18.0171   -7.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   17.8615   -7.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   17.2754   -8.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   16.5823   -9.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   17.4647   -9.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   18.5577   -7.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (326) 
26

>  <CG3:LigDesolv>  (326) 
3.736198

>  <CG3:Clash>  (326) 
0.493134

>  <Binding Affinity Score>  (326) 
-25.99

>  <CG4:HB>  (326) 
-2.513466

>  <FredScore>  (326) 
-9.163652

>  <CG3:Steric>  (326) 
-9.565167

>  <CG3:LigDesolvHB>  (326) 
-3.553183

>  <ID>  (326) 
11

>  <Unaligned Pharm. Score>  (326) 
38.1

>  <CG3:ProDesolv>  (326) 
2.238832

>  <IC50>  (326) 
33

>  <COVALENT_DIST>  (326) 
4.6

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0386   17.5559   -8.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   17.8958   -7.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   17.1791   -5.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   17.5770   -4.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   16.9459   -3.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   16.8771   -3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   16.0610   -5.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   14.7344   -4.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   14.4622   -4.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   15.4670   -4.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   15.1480   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   13.9402   -3.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   12.9863   -3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   11.6569   -3.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   10.9787   -3.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   11.8867   -4.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   13.1627   -4.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   11.6478   -4.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    9.9116   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   11.2409   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   15.9754   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   13.9700   -4.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   15.9316   -6.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   15.1475   -5.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   15.6669   -7.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   16.5562   -5.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   16.4400   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   17.9015   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   17.5580   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   15.9515   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   17.2113   -4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039   17.5017   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363   17.7320   -5.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786   16.1383   -4.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   18.6492   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   19.1559   -7.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   20.2969   -6.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   20.2904   -6.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   21.2533   -6.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   19.1219   -7.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (327) 
27

>  <CG3:LigDesolv>  (327) 
3.650326

>  <CG3:Clash>  (327) 
0.453701

>  <Binding Affinity Score>  (327) 
-15.11

>  <CG4:HB>  (327) 
-2.16441

>  <FredScore>  (327) 
-9.080195

>  <CG3:Steric>  (327) 
-9.253541

>  <CG3:LigDesolvHB>  (327) 
-3.229855

>  <ID>  (327) 
11

>  <Unaligned Pharm. Score>  (327) 
-1.0

>  <CG3:ProDesolv>  (327) 
1.463584

>  <IC50>  (327) 
33

>  <COVALENT_DIST>  (327) 
5.07

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3711   18.5891   -7.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   19.0847   -7.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   18.4806   -6.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   18.9971   -5.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   18.8383   -4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   17.4421   -3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   17.0583   -4.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   15.7051   -3.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   15.2046   -3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   16.0364   -3.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   15.4971   -3.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   14.2146   -3.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   13.4401   -3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   12.0929   -3.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   11.6319   -4.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   12.6999   -4.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   13.8507   -3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   12.6473   -4.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   10.5866   -4.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   11.5262   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   16.1899   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   15.0967   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   17.1588   -5.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   16.4235   -6.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   16.9313   -5.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   17.7277   -3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   16.7200   -3.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   17.4283   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231   19.5658   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   19.0873   -3.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   18.3432   -6.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088   18.7483   -6.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   18.5449   -7.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   17.2685   -6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   20.0726   -5.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   20.4108   -7.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   20.7443   -8.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   20.0475   -9.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   21.7029   -9.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   21.0785   -6.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (328) 
28

>  <CG3:LigDesolv>  (328) 
4.620544

>  <CG3:Clash>  (328) 
0.310839

>  <Binding Affinity Score>  (328) 
-20.44

>  <CG4:HB>  (328) 
-2.115796

>  <FredScore>  (328) 
-9.053515

>  <CG3:Steric>  (328) 
-11.384217

>  <CG3:LigDesolvHB>  (328) 
-2.223226

>  <ID>  (328) 
11

>  <Unaligned Pharm. Score>  (328) 
37.95

>  <CG3:ProDesolv>  (328) 
1.738342

>  <IC50>  (328) 
33

>  <COVALENT_DIST>  (328) 
1.81

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7315   20.2732   -7.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   19.0880   -7.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   18.5789   -5.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   19.2747   -4.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   19.0828   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   17.6298   -3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   17.0505   -4.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   15.6516   -4.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   15.2075   -4.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   16.1046   -3.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   15.6187   -3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   14.3337   -3.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   13.4930   -3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   12.1258   -3.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   11.5938   -4.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   12.6356   -4.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   13.8439   -4.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   12.5283   -4.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   10.5227   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   11.5920   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   16.3631   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   14.9655   -4.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   17.1916   -5.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   16.5869   -5.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   16.8186   -6.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   17.5777   -5.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   17.0476   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   17.5807   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   19.6787   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   19.4771   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   18.8398   -4.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   19.3743   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927   19.0634   -4.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   17.7705   -3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   20.3515   -4.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   18.1434   -8.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157   17.4515   -8.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   17.5862   -7.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   16.7436   -8.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   18.0362   -9.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (329) 
29

>  <CG3:LigDesolv>  (329) 
3.30699

>  <CG3:Clash>  (329) 
0.426033

>  <Binding Affinity Score>  (329) 
-20.77

>  <CG4:HB>  (329) 
-2.293633

>  <FredScore>  (329) 
-8.989946

>  <CG3:Steric>  (329) 
-9.006074

>  <CG3:LigDesolvHB>  (329) 
-3.313923

>  <ID>  (329) 
11

>  <Unaligned Pharm. Score>  (329) 
-1.0

>  <CG3:ProDesolv>  (329) 
1.890661

>  <IC50>  (329) 
33

>  <COVALENT_DIST>  (329) 
6.03

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5182   19.9202   -7.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   18.8242   -7.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   18.1325   -6.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   18.5334   -6.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   18.3185   -4.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   16.9396   -4.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   16.6780   -4.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   15.3402   -4.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   14.9367   -3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   15.8348   -3.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   15.3894   -2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   14.1451   -2.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   13.3013   -3.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   11.9694   -3.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   11.4216   -4.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   12.4176   -4.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   13.6131   -3.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   12.2886   -4.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   10.3734   -4.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   11.4681   -3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   16.1334   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   14.6678   -3.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   16.8312   -5.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   16.0630   -6.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   16.6921   -6.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   17.3881   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   16.1739   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   16.8901   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   19.0792   -4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   18.4796   -4.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   17.8161   -7.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   18.1371   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   18.0565   -8.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   16.7412   -7.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   19.6070   -6.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   18.2054   -7.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   17.9280   -8.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   18.1561   -9.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   17.4739   -8.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   17.9924   -6.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (330) 
30

>  <CG3:LigDesolv>  (330) 
4.130909

>  <CG3:Clash>  (330) 
0.385589

>  <Binding Affinity Score>  (330) 
-17.35

>  <CG4:HB>  (330) 
-2.182047

>  <FredScore>  (330) 
-8.880922

>  <CG3:Steric>  (330) 
-10.384762

>  <CG3:LigDesolvHB>  (330) 
-2.836991

>  <ID>  (330) 
11

>  <Unaligned Pharm. Score>  (330) 
37.65

>  <CG3:ProDesolv>  (330) 
2.006379

>  <IC50>  (330) 
33

>  <COVALENT_DIST>  (330) 
3.98

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.5480   18.5817   -8.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   18.8262   -7.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   18.0095   -6.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   18.2169   -4.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   17.9305   -3.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   16.6064   -3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   16.5474   -5.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   15.2598   -5.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   14.9306   -4.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   15.8965   -4.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   15.5222   -3.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   14.2918   -3.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   13.3786   -3.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   12.0403   -3.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   11.4131   -3.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   12.3635   -4.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   13.6132   -4.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   12.1695   -4.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   10.3477   -3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   11.5859   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   16.3195   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   14.5660   -6.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   16.7676   -6.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   15.9488   -6.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   16.7747   -7.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   17.3216   -5.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   15.7736   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   16.5117   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   18.7423   -3.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   17.9453   -2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233   17.3934   -4.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   17.5733   -3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935   17.6819   -5.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5871   16.3357   -4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   19.2696   -4.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   20.0716   -7.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902   20.2400   -8.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937   19.4705   -8.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039   21.1323   -7.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   20.8161   -6.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (331) 
31

>  <CG3:LigDesolv>  (331) 
3.692745

>  <CG3:Clash>  (331) 
0.408709

>  <Binding Affinity Score>  (331) 
-19.32

>  <CG4:HB>  (331) 
-2.275694

>  <FredScore>  (331) 
-8.817688

>  <CG3:Steric>  (331) 
-8.918915

>  <CG3:LigDesolvHB>  (331) 
-3.328652

>  <ID>  (331) 
11

>  <Unaligned Pharm. Score>  (331) 
37.35

>  <CG3:ProDesolv>  (331) 
1.604118

>  <IC50>  (331) 
33

>  <COVALENT_DIST>  (331) 
5.17

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9589   18.9045   -6.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   18.9589   -6.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   17.8921   -6.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   17.8999   -6.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   17.2017   -4.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   15.8411   -4.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   15.9752   -4.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   14.6700   -4.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   14.4760   -4.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   15.5443   -3.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   15.3003   -3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   14.1140   -3.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   13.0945   -3.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   11.7666   -3.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   11.0104   -3.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   11.8666   -4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   13.1905   -4.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   11.5624   -4.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    9.9318   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   11.4010   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   16.1772   -3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   13.8586   -4.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   16.6092   -5.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   15.9553   -6.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   16.7446   -5.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   16.5998   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   15.1348   -5.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   15.4449   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   17.8474   -3.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   17.0890   -4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   17.2988   -7.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   17.3308   -7.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   17.8691   -8.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   16.2661   -7.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   18.9342   -5.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   20.2462   -6.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   21.3790   -6.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   21.3462   -6.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   22.3541   -6.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   20.2381   -7.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (332) 
32

>  <CG3:LigDesolv>  (332) 
3.821798

>  <CG3:Clash>  (332) 
0.334779

>  <Binding Affinity Score>  (332) 
-12.03

>  <CG4:HB>  (332) 
-2.001302

>  <FredScore>  (332) 
-8.762316

>  <CG3:Steric>  (332) 
-9.732683

>  <CG3:LigDesolvHB>  (332) 
-2.917807

>  <ID>  (332) 
11

>  <Unaligned Pharm. Score>  (332) 
-1.0

>  <CG3:ProDesolv>  (332) 
1.732901

>  <IC50>  (332) 
33

>  <COVALENT_DIST>  (332) 
2.58

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5240   19.5200   -8.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   19.8664   -7.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   19.0406   -6.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   19.4356   -5.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   18.5494   -4.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   18.1828   -4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   17.4379   -5.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   16.0155   -5.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   15.4328   -4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   16.2049   -4.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   15.5864   -3.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   14.2747   -3.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   13.5623   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   12.2060   -3.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   11.8216   -4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   12.9482   -4.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   14.0569   -4.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   12.9616   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   10.7821   -4.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   11.5850   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   16.2328   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   15.4218   -5.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   17.6604   -6.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   17.0118   -6.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   17.4231   -7.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   17.7933   -5.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   17.5659   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   19.1027   -3.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   19.0996   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   17.6471   -4.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   19.3952   -5.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551   19.6755   -4.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   20.0910   -6.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   18.3902   -5.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   20.4478   -4.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   21.2577   -7.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   22.2037   -6.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   21.9468   -6.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   23.2423   -6.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   21.4747   -7.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (333) 
33

>  <CG3:LigDesolv>  (333) 
3.933551

>  <CG3:Clash>  (333) 
0.389879

>  <Binding Affinity Score>  (333) 
-22.72

>  <CG4:HB>  (333) 
-2.522824

>  <FredScore>  (333) 
-8.735292

>  <CG3:Steric>  (333) 
-9.380698

>  <CG3:LigDesolvHB>  (333) 
-3.17689

>  <ID>  (333) 
11

>  <Unaligned Pharm. Score>  (333) 
38.32

>  <CG3:ProDesolv>  (333) 
2.02169

>  <IC50>  (333) 
33

>  <COVALENT_DIST>  (333) 
1.94

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4510   19.4773   -8.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   19.5985   -7.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   18.6284   -6.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   18.7005   -4.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   18.1950   -3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   16.8551   -3.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   16.9310   -5.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   15.6362   -5.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   15.1499   -4.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   16.0115   -3.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   15.4852   -3.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   14.1899   -2.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   13.3859   -3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   12.0195   -3.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   11.5305   -4.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   12.5994   -4.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   13.7802   -4.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   12.5279   -5.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   10.4669   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   11.4588   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   16.2018   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   15.0588   -5.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   17.3699   -6.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   16.6169   -6.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   17.4692   -7.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   17.6493   -4.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   16.0659   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   16.6022   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   18.9404   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   18.1182   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130   17.9602   -5.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   18.0405   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   18.3990   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   16.9112   -5.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   19.7470   -4.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   20.8610   -6.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   21.2009   -7.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   20.5555   -8.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599   22.1147   -7.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   21.4784   -6.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (334) 
34

>  <CG3:LigDesolv>  (334) 
3.566154

>  <CG3:Clash>  (334) 
0.319796

>  <Binding Affinity Score>  (334) 
-17.7

>  <CG4:HB>  (334) 
-2.049216

>  <FredScore>  (334) 
-8.55686

>  <CG3:Steric>  (334) 
-9.94446

>  <CG3:LigDesolvHB>  (334) 
-2.086533

>  <ID>  (334) 
11

>  <Unaligned Pharm. Score>  (334) 
37.8

>  <CG3:ProDesolv>  (334) 
1.637399

>  <IC50>  (334) 
33

>  <COVALENT_DIST>  (334) 
3.96

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.0187   19.7696   -5.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   19.5925   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   18.3457   -6.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   18.1291   -6.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   16.9307   -5.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   15.6816   -5.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   16.0068   -5.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   14.8361   -5.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   14.6587   -4.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   15.7360   -4.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   15.5082   -3.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   14.3306   -3.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   13.3015   -3.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   11.9788   -3.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   11.2096   -4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   12.0520   -4.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   13.3808   -4.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   11.7355   -5.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   10.1327   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   11.6249   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   16.3921   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   14.1104   -6.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   17.1547   -6.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   16.8646   -7.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   17.4056   -5.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   16.2893   -4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   15.2949   -6.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   14.9004   -4.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   17.2117   -4.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   16.7004   -5.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   17.9948   -7.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885   17.8560   -8.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   18.8949   -8.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   17.1374   -8.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   18.9993   -5.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   20.7887   -5.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   21.2027   -4.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   20.6641   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   22.0736   -4.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   21.2990   -6.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (335) 
35

>  <CG3:LigDesolv>  (335) 
3.2852

>  <CG3:Clash>  (335) 
0.323771

>  <Binding Affinity Score>  (335) 
-17.64

>  <CG4:HB>  (335) 
-2.041849

>  <FredScore>  (335) 
-8.076173

>  <CG3:Steric>  (335) 
-8.987824

>  <CG3:LigDesolvHB>  (335) 
-2.470245

>  <ID>  (335) 
11

>  <Unaligned Pharm. Score>  (335) 
36.79

>  <CG3:ProDesolv>  (335) 
1.814774

>  <IC50>  (335) 
33

>  <COVALENT_DIST>  (335) 
4.06

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5624   19.1086   -6.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   19.6151   -6.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   18.9686   -5.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   19.5117   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   19.2201   -3.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   17.7653   -3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   17.3488   -3.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   15.9477   -3.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   15.3677   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   16.1075   -2.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   15.4930   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   14.2138   -2.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   13.5323   -3.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   12.2132   -3.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   11.8525   -4.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   12.9574   -4.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   14.0272   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   12.9817   -4.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   10.8435   -4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   11.6004   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   16.1130   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   15.3656   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   17.5847   -5.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   16.9367   -5.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   17.3296   -5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   17.9293   -3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   17.1237   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   17.6515   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   19.8594   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   19.4973   -3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   18.9992   -6.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   19.4229   -6.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   19.2931   -7.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   17.9146   -6.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   20.6016   -5.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   21.0039   -6.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   21.4354   -7.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   20.7711   -8.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   22.4439   -8.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   21.6365   -6.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (336) 
36

>  <CG3:LigDesolv>  (336) 
4.986412

>  <CG3:Clash>  (336) 
0.448035

>  <Binding Affinity Score>  (336) 
-18.44

>  <CG4:HB>  (336) 
-2.488763

>  <FredScore>  (336) 
-8.020306

>  <CG3:Steric>  (336) 
-9.865469

>  <CG3:LigDesolvHB>  (336) 
-3.338395

>  <ID>  (336) 
11

>  <Unaligned Pharm. Score>  (336) 
47.63

>  <CG3:ProDesolv>  (336) 
2.237875

>  <IC50>  (336) 
33

>  <COVALENT_DIST>  (336) 
0.95

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7138   17.7853   -9.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   18.0330   -8.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   17.2501   -6.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   17.5378   -5.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   16.8739   -4.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   16.8972   -4.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   16.1766   -5.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   14.8552   -5.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   14.6220   -4.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   15.6626   -4.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   15.3808   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   14.1799   -3.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   13.1893   -3.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   11.8562   -3.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   11.1360   -3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   12.0206   -4.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   13.3253   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   11.7475   -4.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   10.0594   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   11.4646   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   16.2363   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   14.0643   -5.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   16.0437   -6.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   15.2071   -6.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   15.8576   -7.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   16.7451   -5.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   16.4341   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   17.9448   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   17.4216   -3.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   15.8507   -4.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466   17.0946   -6.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   17.3048   -5.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301   17.6345   -6.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   16.0271   -6.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   18.6026   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   19.2502   -8.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   20.4020   -7.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   20.4350   -7.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   21.3285   -7.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890   19.1772   -8.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (337) 
37

>  <CG3:LigDesolv>  (337) 
3.946384

>  <CG3:Clash>  (337) 
0.449776

>  <Binding Affinity Score>  (337) 
-20.08

>  <CG4:HB>  (337) 
-2.097324

>  <FredScore>  (337) 
-7.893783

>  <CG3:Steric>  (337) 
-9.690623

>  <CG3:LigDesolvHB>  (337) 
-2.503031

>  <ID>  (337) 
11

>  <Unaligned Pharm. Score>  (337) 
-1.0

>  <CG3:ProDesolv>  (337) 
2.001036

>  <IC50>  (337) 
33

>  <COVALENT_DIST>  (337) 
4.16

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8406   21.3146   -6.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   20.1276   -6.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   19.5207   -5.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   20.1624   -4.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   19.8069   -3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   18.3136   -2.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   17.7866   -4.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   16.3564   -4.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   15.7754   -3.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   16.5596   -3.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   15.9421   -3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   14.6209   -2.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   13.8968   -3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   12.5290   -3.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   12.1345   -3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   13.2665   -4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   14.3888   -3.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   13.2744   -4.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   11.0850   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   11.9069   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   16.5983   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   15.7533   -4.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   18.0919   -5.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   17.5501   -5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   17.7528   -6.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   18.2548   -4.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   17.7806   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   18.1454   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   20.3392   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   20.1678   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   19.8211   -3.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   20.3156   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   20.1581   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   18.7453   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   21.2488   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   19.2920   -7.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   18.6956   -7.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   18.8272   -6.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009   18.0703   -8.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   19.1845   -8.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (338) 
38

>  <CG3:LigDesolv>  (338) 
3.246134

>  <CG3:Clash>  (338) 
0.50005

>  <Binding Affinity Score>  (338) 
-22.46

>  <CG4:HB>  (338) 
-2.455345

>  <FredScore>  (338) 
-7.877053

>  <CG3:Steric>  (338) 
-7.809926

>  <CG3:LigDesolvHB>  (338) 
-3.391702

>  <ID>  (338) 
11

>  <Unaligned Pharm. Score>  (338) 
-1.0

>  <CG3:ProDesolv>  (338) 
2.033736

>  <IC50>  (338) 
33

>  <COVALENT_DIST>  (338) 
4.73

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3554   20.6467   -8.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   19.4953   -7.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   19.0379   -6.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   19.8268   -5.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   19.5969   -4.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   18.1224   -3.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   17.4385   -5.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   16.0255   -4.9817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   15.5038   -4.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   16.3336   -4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   15.7734   -3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   14.4712   -3.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   13.6998   -3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   12.3360   -3.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   11.8846   -3.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   12.9753   -4.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   14.1308   -4.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   12.9345   -4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   10.8289   -3.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   11.7530   -3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   16.4651   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   15.3891   -5.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   17.6230   -6.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   17.1128   -6.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   17.1708   -7.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   17.8656   -5.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   17.6384   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   18.0377   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   20.0977   -4.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   20.0699   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   19.5418   -4.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   20.1429   -4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   19.7901   -5.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   18.4882   -4.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   20.8922   -5.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   18.5349   -8.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   17.9537   -8.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   18.1880   -7.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   17.2407   -9.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   18.3267   -9.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (339) 
39

>  <CG3:LigDesolv>  (339) 
3.60557

>  <CG3:Clash>  (339) 
0.553248

>  <Binding Affinity Score>  (339) 
-24.52

>  <CG4:HB>  (339) 
-2.576983

>  <FredScore>  (339) 
-7.669672

>  <CG3:Steric>  (339) 
-8.122878

>  <CG3:LigDesolvHB>  (339) 
-3.351898

>  <ID>  (339) 
11

>  <Unaligned Pharm. Score>  (339) 
37.81

>  <CG3:ProDesolv>  (339) 
2.223269

>  <IC50>  (339) 
33

>  <COVALENT_DIST>  (339) 
4.93

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1571   18.9160   -8.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   19.5875   -7.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   19.0857   -6.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   19.8461   -5.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   19.5494   -4.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   18.0593   -3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   17.4038   -5.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   15.9784   -4.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   15.4037   -4.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   16.1899   -4.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   15.5787   -3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   14.2623   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   13.5359   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   12.1716   -3.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   11.7734   -4.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   12.8992   -4.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   14.0216   -4.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   12.9029   -4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   10.7259   -4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   11.5544   -3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   16.2364   -3.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   15.3741   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   17.6550   -6.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   17.1656   -5.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   17.2219   -7.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   17.8121   -5.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   17.5901   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   17.9264   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   20.0292   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   20.0037   -3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   19.5915   -4.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   20.1718   -3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   19.8862   -5.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   18.5342   -4.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   20.9163   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   21.0241   -7.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   21.6591   -8.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   21.1221   -9.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   22.7126   -9.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   21.5253   -7.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (340) 
40

>  <CG3:LigDesolv>  (340) 
3.918929

>  <CG3:Clash>  (340) 
0.639449

>  <Binding Affinity Score>  (340) 
-23.63

>  <CG4:HB>  (340) 
-2.685848

>  <FredScore>  (340) 
-7.438001

>  <CG3:Steric>  (340) 
-7.778205

>  <CG3:LigDesolvHB>  (340) 
-3.604304

>  <ID>  (340) 
11

>  <Unaligned Pharm. Score>  (340) 
37.5

>  <CG3:ProDesolv>  (340) 
2.071978

>  <IC50>  (340) 
33

>  <COVALENT_DIST>  (340) 
1.99

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1572   17.7800   -8.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   18.2152   -7.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   17.5981   -6.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   18.0319   -4.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   17.9360   -3.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   16.5987   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   16.3045   -5.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   15.0015   -5.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   14.7624   -4.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   15.7429   -4.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   15.4581   -4.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   14.3068   -3.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   13.3746   -3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   12.1013   -3.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   11.4299   -3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   12.2853   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   13.5212   -4.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   12.0382   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   10.4044   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   11.7168   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   16.2647   -4.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   14.2266   -5.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   16.3389   -6.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   15.5310   -6.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   16.1785   -7.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   17.0520   -5.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   15.8030   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   16.6350   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   18.7369   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   18.1176   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   17.2516   -4.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   17.5967   -3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822   17.4088   -5.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734   16.1908   -4.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   19.0891   -4.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   19.4782   -7.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   19.5328   -7.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122   18.6599   -8.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0315   20.4312   -7.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   20.3274   -6.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (341) 
41

>  <CG3:LigDesolv>  (341) 
3.986642

>  <CG3:Clash>  (341) 
0.497272

>  <Binding Affinity Score>  (341) 
-19.07

>  <CG4:HB>  (341) 
-2.171138

>  <FredScore>  (341) 
-7.246651

>  <CG3:Steric>  (341) 
-8.180782

>  <CG3:LigDesolvHB>  (341) 
-3.007149

>  <ID>  (341) 
11

>  <Unaligned Pharm. Score>  (341) 
36.95

>  <CG3:ProDesolv>  (341) 
1.628504

>  <IC50>  (341) 
33

>  <COVALENT_DIST>  (341) 
5.87

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3669   19.2901   -8.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   19.7130   -7.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   18.9559   -6.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   19.4429   -5.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   18.6044   -4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   18.1757   -4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   17.3510   -5.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   15.9400   -5.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   15.3433   -4.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   16.0897   -4.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   15.4584   -3.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   14.1562   -3.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   13.4694   -3.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   12.1284   -3.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   11.7691   -4.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   12.8964   -4.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   13.9796   -4.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   12.9269   -5.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   10.7446   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   11.5013   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   16.0843   -3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   15.3656   -5.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   17.5577   -6.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   16.9529   -6.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   17.2533   -7.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   17.6472   -6.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   17.5948   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   19.0734   -4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   19.2086   -3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   17.7295   -4.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   19.4539   -5.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   19.8015   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   20.1192   -6.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   18.4489   -5.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   20.4565   -5.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   21.1238   -7.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   22.0625   -7.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   21.7856   -7.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   23.1146   -7.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   21.3605   -8.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (342) 
42

>  <CG3:LigDesolv>  (342) 
4.42587

>  <CG3:Clash>  (342) 
0.542862

>  <Binding Affinity Score>  (342) 
-23.65

>  <CG4:HB>  (342) 
-2.625185

>  <FredScore>  (342) 
-6.92456

>  <CG3:Steric>  (342) 
-7.953325

>  <CG3:LigDesolvHB>  (342) 
-3.426512

>  <ID>  (342) 
11

>  <Unaligned Pharm. Score>  (342) 
37.94

>  <CG3:ProDesolv>  (342) 
2.111731

>  <IC50>  (342) 
33

>  <COVALENT_DIST>  (342) 
1.54

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7906   18.8664   -8.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   19.3988   -7.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   18.7471   -6.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   19.3331   -5.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   18.9553   -3.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   17.4655   -3.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   16.9986   -5.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   15.5707   -5.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   14.9918   -4.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   15.7758   -3.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   15.1604   -2.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   13.8416   -2.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   13.1175   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   11.7517   -3.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   11.3566   -4.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   12.4861   -4.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   13.6075   -4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   12.4930   -5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   10.3084   -4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   11.1313   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   15.8164   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   14.9677   -5.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   17.3241   -6.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   16.7577   -6.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   17.0289   -7.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   17.4949   -5.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   16.9029   -3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   17.2843   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   19.5123   -3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   19.2725   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   18.9499   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   19.4041   -4.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   19.3029   -6.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   17.8685   -5.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   20.4238   -5.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   20.8274   -7.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   21.6134   -8.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   21.2023   -9.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   22.6695   -8.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   21.2005   -7.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (343) 
43

>  <CG3:LigDesolv>  (343) 
3.730878

>  <CG3:Clash>  (343) 
0.476869

>  <Binding Affinity Score>  (343) 
-18.27

>  <CG4:HB>  (343) 
-1.878158

>  <FredScore>  (343) 
-6.915812

>  <CG3:Steric>  (343) 
-9.238206

>  <CG3:LigDesolvHB>  (343) 
-1.896566

>  <ID>  (343) 
11

>  <Unaligned Pharm. Score>  (343) 
37.21

>  <CG3:ProDesolv>  (343) 
1.889372

>  <IC50>  (343) 
33

>  <COVALENT_DIST>  (343) 
1.91

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2506   16.1548   -6.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   16.5412   -7.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   16.9495   -6.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   17.0689   -4.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   18.0466   -3.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   17.6788   -3.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   17.1742   -4.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   15.7609   -4.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   15.2729   -4.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   16.1335   -3.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   15.6054   -2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   14.3091   -2.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   13.5060   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   12.1389   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   11.6512   -4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   12.7218   -4.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   13.9022   -4.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   12.6516   -5.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   10.5872   -4.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   11.5768   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   16.3214   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   15.1015   -5.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   17.4102   -6.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   16.8812   -7.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   18.4820   -6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   17.7075   -5.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   16.9142   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   18.5657   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   19.0505   -4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   18.1098   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   15.7012   -3.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   15.8278   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   15.0669   -4.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   15.2311   -3.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   17.5026   -4.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   16.5921   -8.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   15.7149   -9.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   14.9800   -9.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   15.7027  -10.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   17.3395   -8.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (344) 
44

>  <CG3:LigDesolv>  (344) 
3.586119

>  <CG3:Clash>  (344) 
0.653678

>  <Binding Affinity Score>  (344) 
-26.55

>  <CG4:HB>  (344) 
-2.324315

>  <FredScore>  (344) 
-6.896776

>  <CG3:Steric>  (344) 
-8.50275

>  <CG3:LigDesolvHB>  (344) 
-2.575082

>  <ID>  (344) 
11

>  <Unaligned Pharm. Score>  (344) 
-1.0

>  <CG3:ProDesolv>  (344) 
2.265574

>  <IC50>  (344) 
33

>  <COVALENT_DIST>  (344) 
6.72

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8958   21.8883   -7.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   20.7292   -6.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   20.1192   -5.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   20.7939   -4.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   20.3505   -3.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   18.8366   -3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   18.2680   -4.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   16.8249   -4.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   16.1433   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   16.8345   -3.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   16.1208   -3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   14.7823   -2.9591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   14.1535   -3.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   12.7959   -3.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   12.5103   -3.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   13.7026   -4.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   14.7499   -3.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   13.7989   -4.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   11.4857   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   12.1110   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   16.7041   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   16.2904   -4.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   18.6650   -5.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   18.2116   -5.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   18.2917   -6.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   18.6462   -4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   18.3887   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   18.5988   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   20.7938   -3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   20.7456   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   20.5871   -3.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   21.1045   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   20.9834   -4.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   19.5252   -3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   21.8703   -4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   19.9327   -8.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   19.4485   -7.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   19.6408   -7.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   18.8571   -8.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   19.7620   -8.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (345) 
45

>  <CG3:LigDesolv>  (345) 
3.420711

>  <CG3:Clash>  (345) 
0.528888

>  <Binding Affinity Score>  (345) 
-18.28

>  <CG4:HB>  (345) 
-2.245889

>  <FredScore>  (345) 
-6.728967

>  <CG3:Steric>  (345) 
-7.216088

>  <CG3:LigDesolvHB>  (345) 
-3.205548

>  <ID>  (345) 
11

>  <Unaligned Pharm. Score>  (345) 
36.86

>  <CG3:ProDesolv>  (345) 
1.988959

>  <IC50>  (345) 
33

>  <COVALENT_DIST>  (345) 
3.67

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3777   19.2861   -8.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   20.0325   -7.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   19.6029   -6.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   20.4727   -4.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   20.1106   -3.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   18.6168   -3.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   17.8335   -4.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   16.4142   -4.6084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   15.7273   -4.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   16.3900   -4.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   15.6726   -3.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   14.3552   -3.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   13.7541   -3.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   12.4228   -3.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   12.1613   -3.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   13.3424   -3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   14.3580   -3.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   13.4523   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   11.1596   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   11.7394   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   16.2327   -3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   15.9015   -4.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   18.1584   -5.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   17.8192   -5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   17.6267   -6.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   18.0860   -5.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   18.3007   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   18.4234   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   20.4396   -4.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   20.6626   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   20.4443   -4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   21.1020   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   20.7801   -4.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   19.4304   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   21.5057   -5.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   21.4835   -7.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   21.9814   -8.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   21.3249   -9.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   23.0376   -8.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   22.1061   -6.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (346) 
46

>  <CG3:LigDesolv>  (346) 
4.348946

>  <CG3:Clash>  (346) 
0.632996

>  <Binding Affinity Score>  (346) 
-22.39

>  <CG4:HB>  (346) 
-2.697134

>  <FredScore>  (346) 
-6.276201

>  <CG3:Steric>  (346) 
-7.100989

>  <CG3:LigDesolvHB>  (346) 
-3.59693

>  <ID>  (346) 
11

>  <Unaligned Pharm. Score>  (346) 
37.34

>  <CG3:ProDesolv>  (346) 
2.136909

>  <IC50>  (346) 
33

>  <COVALENT_DIST>  (346) 
1.73

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8960   17.5326   -9.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   17.8356   -8.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   17.1085   -6.9750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   17.3796   -5.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   17.2185   -4.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   15.9214   -4.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   15.7979   -5.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   14.5315   -5.6454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   14.2976   -4.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   15.3164   -4.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   15.0349   -3.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   13.8533   -3.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   12.8838   -3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   11.5736   -3.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   10.8705   -3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   11.7429   -4.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   13.0223   -4.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   11.4785   -4.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    9.8133   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   11.1856   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   15.8726   -3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   13.7794   -6.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   15.8934   -6.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   15.0419   -7.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   15.8564   -7.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   16.6004   -5.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   15.0678   -4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   15.9163   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   18.0635   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   17.2769   -3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   16.5100   -5.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334   16.7366   -4.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   16.7114   -6.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   15.4596   -5.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   18.4235   -5.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   19.0541   -8.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374   19.1220   -9.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   18.2921   -9.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   19.9896   -9.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   19.8609   -7.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (347) 
47

>  <CG3:LigDesolv>  (347) 
4.309136

>  <CG3:Clash>  (347) 
0.716612

>  <Binding Affinity Score>  (347) 
-24.23

>  <CG4:HB>  (347) 
-2.154432

>  <FredScore>  (347) 
-5.999354

>  <CG3:Steric>  (347) 
-7.933285

>  <CG3:LigDesolvHB>  (347) 
-3.043828

>  <ID>  (347) 
11

>  <Unaligned Pharm. Score>  (347) 
-1.0

>  <CG3:ProDesolv>  (347) 
2.106442

>  <IC50>  (347) 
33

>  <COVALENT_DIST>  (347) 
5.23

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.9944   22.2071   -5.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   20.9753   -5.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   20.1413   -5.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   20.5972   -5.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   19.8253   -4.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   18.3138   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   17.9614   -4.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   16.5328   -4.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   15.8463   -3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   16.5183   -2.9272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   15.8007   -2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   14.4750   -2.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   13.8649   -3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   12.5237   -3.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   12.2546   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   13.4412   -4.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   14.4677   -3.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   13.5474   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   11.2444   -4.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   11.8385   -3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   16.3684   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   16.0124   -4.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   18.6871   -5.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   18.3437   -6.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   18.4613   -4.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   18.2463   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   17.9416   -5.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   17.8374   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   20.1581   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   20.0733   -4.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   20.5227   -6.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   20.8787   -6.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   21.1428   -7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   19.4933   -6.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   21.6446   -4.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   20.3422   -5.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   20.5944   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   21.2546   -3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   20.1595   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   19.6900   -5.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (348) 
48

>  <CG3:LigDesolv>  (348) 
3.455367

>  <CG3:Clash>  (348) 
0.571788

>  <Binding Affinity Score>  (348) 
-21.23

>  <CG4:HB>  (348) 
-2.393277

>  <FredScore>  (348) 
-5.402129

>  <CG3:Steric>  (348) 
-7.302494

>  <CG3:LigDesolvHB>  (348) 
-2.651088

>  <ID>  (348) 
11

>  <Unaligned Pharm. Score>  (348) 
36.81

>  <CG3:ProDesolv>  (348) 
2.917574

>  <IC50>  (348) 
33

>  <COVALENT_DIST>  (348) 
5.02

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8635   17.3650   -4.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   17.9256   -5.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   17.4034   -5.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   18.1245   -6.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   17.2056   -7.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   15.8761   -7.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   15.1858   -6.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   13.9612   -5.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   13.9192   -4.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   15.0685   -4.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   14.9727   -3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   13.8677   -3.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   12.7617   -3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   11.4826   -3.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   10.6082   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   11.3377   -4.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   12.7047   -4.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   10.9225   -5.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    9.5459   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   11.2238   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   15.9113   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   13.0914   -6.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   16.0914   -5.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   16.2828   -4.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   15.5966   -4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   14.9271   -6.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   16.0484   -6.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   15.2407   -8.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   17.0027   -8.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   17.7171   -8.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   18.7960   -5.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   19.3349   -6.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   19.4933   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   18.0402   -5.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   18.9162   -7.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   19.2453   -5.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   19.5077   -5.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617   18.7589   -5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   20.4578   -5.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   19.9659   -5.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (349) 
49

>  <CG3:LigDesolv>  (349) 
4.145021

>  <CG3:Clash>  (349) 
0.567486

>  <Binding Affinity Score>  (349) 
-13.71

>  <CG4:HB>  (349) 
-1.589746

>  <FredScore>  (349) 
-5.236282

>  <CG3:Steric>  (349) 
-8.408316

>  <CG3:LigDesolvHB>  (349) 
-1.680506

>  <ID>  (349) 
11

>  <Unaligned Pharm. Score>  (349) 
-1.0

>  <CG3:ProDesolv>  (349) 
1.729779

>  <IC50>  (349) 
33

>  <COVALENT_DIST>  (349) 
5.96

$$$$
11
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8261   20.7177   -7.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   20.8950   -6.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   19.8943   -5.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   20.0614   -4.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   19.3353   -3.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   17.8977   -3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   17.8622   -4.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   16.4901   -4.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   15.7476   -4.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   16.3693   -3.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   15.5981   -2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   14.2614   -2.7683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   13.7029   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   12.3659   -3.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   12.1565   -4.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   13.3773   -4.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   14.3637   -4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   13.5321   -5.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   11.1589   -4.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   11.6456   -2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   16.1264   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   16.0546   -5.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   18.5290   -5.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   17.9649   -6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   18.5396   -6.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   18.3860   -4.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   17.2894   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   17.4743   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   19.8902   -2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   19.3477   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   19.6238   -4.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   19.7716   -3.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   20.2148   -5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   18.5718   -4.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   21.1205   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   22.2654   -6.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   22.8498   -7.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   22.3205   -7.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   23.8536   -6.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   22.7610   -5.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (350) 
50

>  <CG3:LigDesolv>  (350) 
4.08142

>  <CG3:Clash>  (350) 
0.548524

>  <Binding Affinity Score>  (350) 
-19.07

>  <CG4:HB>  (350) 
-2.135206

>  <FredScore>  (350) 
-4.419538

>  <CG3:Steric>  (350) 
-7.143414

>  <CG3:LigDesolvHB>  (350) 
-2.022882

>  <ID>  (350) 
11

>  <Unaligned Pharm. Score>  (350) 
37.72

>  <CG3:ProDesolv>  (350) 
2.252018

>  <IC50>  (350) 
33

>  <COVALENT_DIST>  (350) 
2.35

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9912   19.6943   -7.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   19.5707   -6.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   18.6294   -5.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   18.4571   -4.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   17.9160   -4.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   16.4739   -4.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   15.8002   -3.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   16.4960   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   15.7902   -3.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   14.4557   -2.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   13.8219   -3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   12.4665   -3.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   12.1745   -3.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   13.3602   -4.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   14.4103   -3.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   13.4505   -4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   11.1504   -3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   11.7872   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   16.3770   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   15.9359   -4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   18.3460   -5.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   17.8790   -7.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   17.7196   -6.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   16.7018   -6.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   17.8796   -7.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   16.9205   -7.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   18.5971   -7.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   19.4490   -5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   17.9591   -5.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   18.3609   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   17.6407   -3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   17.5705   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   18.1296   -3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   16.6432   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   19.4602   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   20.4929   -5.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227   20.9493   -5.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939   20.6434   -6.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   21.6283   -4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   20.7753   -4.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (351) 
1

>  <CG3:LigDesolv>  (351) 
3.563747

>  <CG3:Clash>  (351) 
0.265953

>  <Binding Affinity Score>  (351) 
-25.83

>  <CG4:HB>  (351) 
-2.624294

>  <FredScore>  (351) 
-10.772202

>  <CG3:Steric>  (351) 
-10.929385

>  <CG3:LigDesolvHB>  (351) 
-3.312952

>  <ID>  (351) 
10

>  <Unaligned Pharm. Score>  (351) 
37.38

>  <CG3:ProDesolv>  (351) 
2.264727

>  <IC50>  (351) 
1001

>  <COVALENT_DIST>  (351) 
5.13

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8886   18.2841   -7.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   18.2257   -6.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   17.4213   -5.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   17.3307   -4.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   16.9867   -4.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   15.5672   -4.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   15.0509   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   15.8896   -3.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   15.3342   -3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   14.0291   -3.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   13.2488   -3.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   11.8800   -3.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   11.4197   -3.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   12.5097   -4.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   13.6740   -3.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   12.4627   -4.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   10.3590   -3.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   11.2995   -3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   16.0331   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   14.9239   -4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   17.5034   -5.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   16.9406   -7.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   16.5840   -6.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   15.5455   -6.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   16.6732   -7.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   16.0465   -7.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   17.6747   -7.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   18.6091   -5.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   17.2571   -5.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   17.5017   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   16.4004   -3.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   16.3902   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   16.7571   -3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   15.3946   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   18.3371   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   19.0759   -5.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   19.3626   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9623   18.9740   -6.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469   19.9812   -4.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   19.4450   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (352) 
2

>  <CG3:LigDesolv>  (352) 
3.368153

>  <CG3:Clash>  (352) 
0.401071

>  <Binding Affinity Score>  (352) 
-27.22

>  <CG4:HB>  (352) 
-2.547954

>  <FredScore>  (352) 
-10.683971

>  <CG3:Steric>  (352) 
-10.360033

>  <CG3:LigDesolvHB>  (352) 
-3.393911

>  <ID>  (352) 
10

>  <Unaligned Pharm. Score>  (352) 
-1.0

>  <CG3:ProDesolv>  (352) 
1.848702

>  <IC50>  (352) 
1001

>  <COVALENT_DIST>  (352) 
6.45

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3637   20.9873   -6.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   20.0149   -5.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   18.7504   -5.4963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   17.6055   -4.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   16.2957   -5.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   15.1564   -4.6272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   14.8330   -4.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   15.8128   -4.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   15.4438   -3.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   14.2064   -3.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   13.2794   -3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   11.9312   -3.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   11.2910   -3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   12.2430   -4.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   13.5072   -3.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   12.0406   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   10.2163   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   11.4787   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   16.2523   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   14.5687   -4.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   16.0628   -6.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   17.2656   -7.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   18.5573   -6.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   18.5515   -5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   19.4034   -6.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   17.1193   -7.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   17.3461   -7.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   15.1665   -6.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   15.8952   -5.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   16.3642   -6.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   17.5558   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   16.7401   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   18.4950   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   17.3971   -3.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   17.7659   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   20.2082   -4.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   19.9812   -5.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   19.6602   -6.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   20.1058   -4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   20.5289   -3.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (353) 
3

>  <CG3:LigDesolv>  (353) 
2.938915

>  <CG3:Clash>  (353) 
0.281999

>  <Binding Affinity Score>  (353) 
-18.99

>  <CG4:HB>  (353) 
-2.249543

>  <FredScore>  (353) 
-10.395749

>  <CG3:Steric>  (353) 
-10.019183

>  <CG3:LigDesolvHB>  (353) 
-3.289711

>  <ID>  (353) 
10

>  <Unaligned Pharm. Score>  (353) 
37.28

>  <CG3:ProDesolv>  (353) 
1.941775

>  <IC50>  (353) 
1001

>  <COVALENT_DIST>  (353) 
3.55

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4903   21.6848   -5.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   20.6862   -4.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   19.4749   -5.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   18.2217   -4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   17.5397   -4.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   16.2571   -4.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   15.6329   -3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   16.3783   -3.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   15.7195   -3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   14.3899   -3.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   13.7055   -3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   12.3408   -3.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   11.9922   -3.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   13.1507   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   14.2422   -3.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   13.1961   -4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   10.9523   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   11.6916   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   16.3454   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   15.7973   -3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   17.3633   -6.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   18.7072   -6.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   19.3756   -6.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   18.7995   -7.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   20.3652   -7.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   18.5636   -8.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   19.3674   -6.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   16.9494   -6.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   16.6579   -6.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   18.1774   -4.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   17.3256   -4.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   16.4291   -4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   17.8647   -4.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156   17.0484   -5.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   18.4776   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   20.7828   -3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   20.5911   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   20.3684   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   20.6490   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300   21.0064   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (354) 
4

>  <CG3:LigDesolv>  (354) 
3.02148

>  <CG3:Clash>  (354) 
0.397361

>  <Binding Affinity Score>  (354) 
-24.53

>  <CG4:HB>  (354) 
-2.516637

>  <FredScore>  (354) 
-10.349256

>  <CG3:Steric>  (354) 
-9.558668

>  <CG3:LigDesolvHB>  (354) 
-3.498686

>  <ID>  (354) 
10

>  <Unaligned Pharm. Score>  (354) 
-1.0

>  <CG3:ProDesolv>  (354) 
1.805895

>  <IC50>  (354) 
1001

>  <COVALENT_DIST>  (354) 
5.88

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8892   20.3077   -4.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   20.0660   -5.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   18.8126   -5.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   17.6095   -4.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   16.3548   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   15.1595   -4.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   14.7897   -4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   15.7415   -4.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   15.3273   -3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   14.0682   -3.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   13.1708   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   11.8112   -3.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   11.2098   -3.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   12.1985   -4.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   13.4456   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   12.0313   -4.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   10.1331   -3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   11.3268   -3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   16.1142   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   14.5667   -4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   16.1898   -6.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   17.4510   -7.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   18.6886   -6.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   18.6504   -5.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   19.5785   -6.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   17.3505   -7.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   17.5714   -7.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   15.3344   -7.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   15.9900   -5.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   16.4585   -6.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   17.4914   -3.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   16.6320   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   18.3928   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647   17.3659   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   17.7340   -4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   21.1854   -6.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   22.2585   -5.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   22.3000   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   23.1113   -5.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   21.1068   -7.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (355) 
5

>  <CG3:LigDesolv>  (355) 
2.924151

>  <CG3:Clash>  (355) 
0.244287

>  <Binding Affinity Score>  (355) 
-16.06

>  <CG4:HB>  (355) 
-2.153572

>  <FredScore>  (355) 
-10.179006

>  <CG3:Steric>  (355) 
-9.834289

>  <CG3:LigDesolvHB>  (355) 
-3.15782

>  <ID>  (355) 
10

>  <Unaligned Pharm. Score>  (355) 
37.17

>  <CG3:ProDesolv>  (355) 
1.798236

>  <IC50>  (355) 
1001

>  <COVALENT_DIST>  (355) 
3.12

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7505   18.8949   -7.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   18.8843   -6.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   17.9709   -5.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   17.9332   -4.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   17.3677   -4.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   15.9467   -4.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   15.3014   -4.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   16.0066   -3.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   15.3288   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   14.0149   -3.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   13.3705   -3.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   12.0305   -3.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   11.7209   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   12.8794   -3.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   13.9307   -3.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   12.9512   -4.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   10.7052   -3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   11.3724   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   15.9225   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   15.4023   -4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   17.6482   -6.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   17.0628   -7.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   16.9499   -6.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   15.9755   -6.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   17.0168   -7.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   16.0674   -7.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   17.6876   -8.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   18.7401   -6.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   17.2444   -6.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   17.8899   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   17.2317   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   17.2598   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   17.7397   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   16.1984   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   18.9791   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   19.9189   -5.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   20.3831   -5.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   20.0020   -5.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   21.1423   -4.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   20.2744   -4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (356) 
6

>  <CG3:LigDesolv>  (356) 
3.471901

>  <CG3:Clash>  (356) 
0.37606

>  <Binding Affinity Score>  (356) 
-24.04

>  <CG4:HB>  (356) 
-2.63999

>  <FredScore>  (356) 
-9.969467

>  <CG3:Steric>  (356) 
-9.872925

>  <CG3:LigDesolvHB>  (356) 
-3.431035

>  <ID>  (356) 
10

>  <Unaligned Pharm. Score>  (356) 
37.68

>  <CG3:ProDesolv>  (356) 
2.126522

>  <IC50>  (356) 
1001

>  <COVALENT_DIST>  (356) 
5.73

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9149   19.0304   -7.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   19.0197   -6.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   18.1063   -6.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   18.0686   -4.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   17.5031   -4.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   16.0821   -4.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   15.4369   -4.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   16.1421   -4.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   15.4643   -3.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   14.1503   -3.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   13.5059   -3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   12.1660   -3.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   11.8563   -3.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   13.0149   -3.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   14.0662   -3.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   13.0866   -4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   10.8406   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   11.5078   -3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   16.0579   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   15.5378   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   17.7836   -6.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   17.1982   -7.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   17.0853   -6.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   16.1109   -6.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   17.1523   -7.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   16.2028   -7.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   17.8230   -8.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   18.8756   -6.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   17.3798   -6.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   18.0253   -4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   17.3671   -3.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   17.3952   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   17.8751   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   16.3338   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   19.1145   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   20.0543   -5.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849   20.5185   -5.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   20.1374   -6.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   21.2777   -4.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   20.4098   -4.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (357) 
7

>  <CG3:LigDesolv>  (357) 
3.450249

>  <CG3:Clash>  (357) 
0.308698

>  <Binding Affinity Score>  (357) 
-23.33

>  <CG4:HB>  (357) 
-2.523871

>  <FredScore>  (357) 
-9.968016

>  <CG3:Steric>  (357) 
-9.91075

>  <CG3:LigDesolvHB>  (357) 
-3.369358

>  <ID>  (357) 
10

>  <Unaligned Pharm. Score>  (357) 
37.95

>  <CG3:ProDesolv>  (357) 
2.077015

>  <IC50>  (357) 
1001

>  <COVALENT_DIST>  (357) 
5.74

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.9216   18.6870   -5.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   17.6043   -5.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   17.3592   -5.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   16.0306   -5.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   16.1516   -5.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   14.8898   -5.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   14.5563   -4.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   15.5289   -4.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   15.1501   -3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   13.9091   -3.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   12.9897   -3.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   11.6402   -3.4481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   11.0094   -4.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   11.9687   -4.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   13.2277   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   11.7744   -5.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    9.9354   -3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   11.1810   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   15.9529   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   14.2185   -6.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   17.2489   -5.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   18.5770   -5.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   18.4656   -6.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   18.2874   -7.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   19.4169   -6.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   19.3451   -6.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   18.9054   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   17.3521   -5.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   16.9999   -7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   16.4012   -4.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   15.3913   -7.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   14.4062   -7.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   15.2994   -7.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   16.0158   -7.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   15.3741   -4.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   16.4892   -4.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   16.4539   -4.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274   17.2349   -5.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9735   15.6613   -4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   15.7293   -3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (358) 
8

>  <CG3:LigDesolv>  (358) 
3.415299

>  <CG3:Clash>  (358) 
0.454257

>  <Binding Affinity Score>  (358) 
-26.51

>  <CG4:HB>  (358) 
-2.249041

>  <FredScore>  (358) 
-9.648458

>  <CG3:Steric>  (358) 
-9.890152

>  <CG3:LigDesolvHB>  (358) 
-2.945086

>  <ID>  (358) 
10

>  <Unaligned Pharm. Score>  (358) 
-1.0

>  <CG3:ProDesolv>  (358) 
1.566266

>  <IC50>  (358) 
1001

>  <COVALENT_DIST>  (358) 
8.98

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3088   18.5417   -4.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   19.1925   -5.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   18.6524   -5.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   17.2114   -5.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   16.9521   -5.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   15.5585   -4.8687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   15.1138   -4.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   16.0034   -3.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   15.5174   -3.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   14.2388   -3.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   13.4054   -3.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   12.0459   -3.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   11.5199   -3.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   12.5578   -4.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   13.7574   -3.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   12.4536   -4.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   10.4554   -3.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   11.5132   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   16.2557   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   14.8780   -5.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   17.3820   -6.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   18.6258   -7.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   19.4443   -6.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   20.2429   -6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   19.9470   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   18.3241   -7.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   19.2660   -7.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   17.5829   -6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   16.5572   -7.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   17.5415   -4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   16.3684   -6.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   15.3143   -6.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   16.5650   -6.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   16.6294   -7.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   16.9174   -4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   20.6509   -5.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298   21.1265   -5.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750   20.4470   -5.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   22.1866   -5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   21.2966   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (359) 
9

>  <CG3:LigDesolv>  (359) 
3.850874

>  <CG3:Clash>  (359) 
0.320687

>  <Binding Affinity Score>  (359) 
-24.05

>  <CG4:HB>  (359) 
-2.422008

>  <FredScore>  (359) 
-9.494835

>  <CG3:Steric>  (359) 
-10.382228

>  <CG3:LigDesolvHB>  (359) 
-3.108112

>  <ID>  (359) 
10

>  <Unaligned Pharm. Score>  (359) 
-1.0

>  <CG3:ProDesolv>  (359) 
2.245953

>  <IC50>  (359) 
1001

>  <COVALENT_DIST>  (359) 
5.52

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4841   21.9110   -4.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   20.7967   -4.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   19.6551   -4.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   18.3374   -4.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   17.1910   -5.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   15.9003   -4.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   15.3173   -3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   16.0999   -3.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   15.4806   -3.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   14.1589   -3.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   13.4365   -3.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   12.0686   -3.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   11.6761   -3.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   12.8094   -4.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   13.9304   -3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   12.8189   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   10.6269   -4.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   11.4453   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   16.1355   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   15.4025   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   17.2872   -5.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   18.6499   -6.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   19.7831   -5.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   19.7955   -4.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   20.7412   -6.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   18.7356   -7.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   18.7406   -7.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   16.5022   -6.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   17.1398   -5.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   17.2512   -5.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   18.2188   -2.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   17.2699   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   19.0337   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   18.2689   -3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   18.2828   -3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   20.6669   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   20.3534   -4.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   20.1980   -5.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   20.2441   -3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   20.8291   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (360) 
10

>  <CG3:LigDesolv>  (360) 
2.918545

>  <CG3:Clash>  (360) 
0.404368

>  <Binding Affinity Score>  (360) 
-21.76

>  <CG4:HB>  (360) 
-2.645615

>  <FredScore>  (360) 
-9.47784

>  <CG3:Steric>  (360) 
-9.306444

>  <CG3:LigDesolvHB>  (360) 
-3.397104

>  <ID>  (360) 
10

>  <Unaligned Pharm. Score>  (360) 
-1.0

>  <CG3:ProDesolv>  (360) 
2.548408

>  <IC50>  (360) 
1001

>  <COVALENT_DIST>  (360) 
4.87

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0657   19.4349   -4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   19.8599   -4.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   19.0591   -5.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   17.6222   -5.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   17.3343   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   15.9177   -4.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   15.4047   -4.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   16.2463   -3.9453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   15.6942   -3.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   14.3899   -3.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   13.6067   -3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   12.2379   -3.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   11.7742   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   12.8619   -4.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   14.0284   -4.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   12.8121   -5.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   10.7129   -4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   11.6596   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   16.3953   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   15.2722   -5.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   17.8555   -6.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   19.3429   -6.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   19.6288   -6.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   19.1960   -7.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   20.7103   -6.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   19.6955   -7.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   19.9066   -5.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   17.7005   -6.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   17.3128   -7.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   17.8411   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   16.7467   -6.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   15.6991   -5.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   16.9791   -6.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   16.9418   -7.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   17.3967   -4.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   21.3213   -4.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   21.8072   -4.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   21.1335   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   22.8701   -4.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   21.9610   -5.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (361) 
11

>  <CG3:LigDesolv>  (361) 
3.739491

>  <CG3:Clash>  (361) 
0.381839

>  <Binding Affinity Score>  (361) 
-22.74

>  <CG4:HB>  (361) 
-2.550816

>  <FredScore>  (361) 
-9.424467

>  <CG3:Steric>  (361) 
-9.35139

>  <CG3:LigDesolvHB>  (361) 
-3.654469

>  <ID>  (361) 
10

>  <Unaligned Pharm. Score>  (361) 
37.91

>  <CG3:ProDesolv>  (361) 
2.010877

>  <IC50>  (361) 
1001

>  <COVALENT_DIST>  (361) 
4.39

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3910   21.4678   -6.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   20.6064   -5.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   19.4195   -5.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   18.1743   -4.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   16.9371   -5.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   15.7128   -4.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   15.2172   -4.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   16.0714   -3.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   15.5361   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   14.2380   -3.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   13.4415   -3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   12.0746   -3.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   11.5946   -3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   12.6700   -4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   13.8454   -4.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   12.6061   -4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   10.5321   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   11.5077   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   16.2471   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   15.1961   -4.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   16.9089   -6.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   18.2021   -7.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   19.4240   -6.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   19.4600   -5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   20.3310   -6.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   18.2020   -7.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   18.2579   -7.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   16.0591   -7.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   16.7830   -5.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   16.9699   -6.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   18.1263   -3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   17.2330   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   19.0062   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   18.1057   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   18.1938   -4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   20.8550   -3.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   22.1145   -3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   22.9364   -4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   22.3601   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   20.0092   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (362) 
12

>  <CG3:LigDesolv>  (362) 
3.404157

>  <CG3:Clash>  (362) 
0.32255

>  <Binding Affinity Score>  (362) 
-21.21

>  <CG4:HB>  (362) 
-2.524486

>  <FredScore>  (362) 
-9.262544

>  <CG3:Steric>  (362) 
-9.748996

>  <CG3:LigDesolvHB>  (362) 
-3.22527

>  <ID>  (362) 
10

>  <Unaligned Pharm. Score>  (362) 
-1.0

>  <CG3:ProDesolv>  (362) 
2.5095

>  <IC50>  (362) 
1001

>  <COVALENT_DIST>  (362) 
4.4

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0829   18.4744   -7.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   17.4064   -6.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   16.4332   -6.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   15.4094   -5.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   15.2649   -5.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   14.1847   -5.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   14.0932   -4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   15.2208   -4.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   15.0764   -3.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   13.9404   -3.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   12.8581   -3.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   11.5579   -3.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   10.7184   -3.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   11.4921   -4.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   12.8507   -4.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   11.1113   -4.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    9.6464   -3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   11.2633   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   15.9988   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   13.4608   -4.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   15.0532   -7.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   16.1779   -8.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503   16.3131   -8.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   15.4302   -8.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   17.1721   -8.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   15.9861   -9.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   17.1253   -7.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   15.0353   -7.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   14.0897   -7.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   16.1931   -5.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   14.0987   -6.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   13.3671   -5.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   14.2813   -6.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   13.7196   -7.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   15.7569   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496   17.1410   -5.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652   17.6672   -5.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4812   18.2787   -6.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0663   17.5081   -5.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   16.5265   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (363) 
13

>  <CG3:LigDesolv>  (363) 
3.166485

>  <CG3:Clash>  (363) 
0.526435

>  <Binding Affinity Score>  (363) 
-25.29

>  <CG4:HB>  (363) 
-1.937395

>  <FredScore>  (363) 
-9.244843

>  <CG3:Steric>  (363) 
-10.35132

>  <CG3:LigDesolvHB>  (363) 
-2.631955

>  <ID>  (363) 
10

>  <Unaligned Pharm. Score>  (363) 
-1.0

>  <CG3:ProDesolv>  (363) 
1.982907

>  <IC50>  (363) 
1001

>  <COVALENT_DIST>  (363) 
7.97

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.2252   20.7540   -4.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   20.7321   -5.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   19.6432   -5.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   18.3958   -4.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   17.1581   -5.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   15.9478   -4.4221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   15.3170   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   16.0464   -3.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   15.3820   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   14.0606   -3.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   13.3920   -3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   12.0389   -3.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   11.7052   -3.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   12.8615   -3.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   13.9363   -3.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   12.9164   -4.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   10.6761   -3.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   11.3877   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   15.9949   -3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   15.5464   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   17.2711   -5.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   18.5516   -6.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   19.7761   -5.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   19.9374   -5.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   20.6648   -6.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   18.6580   -7.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   18.4892   -7.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   16.4099   -6.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   17.2719   -5.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   17.0672   -5.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   18.4940   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   17.5955   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   19.3610   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   18.5953   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   18.2954   -4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   21.9461   -5.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   23.0956   -5.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   23.1293   -4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   24.0196   -5.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   21.8724   -6.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (364) 
14

>  <CG3:LigDesolv>  (364) 
3.322375

>  <CG3:Clash>  (364) 
0.357018

>  <Binding Affinity Score>  (364) 
-24.27

>  <CG4:HB>  (364) 
-2.656167

>  <FredScore>  (364) 
-9.047077

>  <CG3:Steric>  (364) 
-9.401362

>  <CG3:LigDesolvHB>  (364) 
-3.473805

>  <ID>  (364) 
10

>  <Unaligned Pharm. Score>  (364) 
-1.0

>  <CG3:ProDesolv>  (364) 
2.804865

>  <IC50>  (364) 
1001

>  <COVALENT_DIST>  (364) 
2.53

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3131   20.9145   -6.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   20.1361   -5.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   18.8908   -6.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   17.7473   -5.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   16.4250   -5.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   15.2912   -4.9987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   14.9361   -4.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   15.8905   -4.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   15.4909   -3.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   14.2447   -3.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   13.3440   -3.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   11.9949   -3.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   11.3861   -3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   12.3593   -4.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   13.6043   -4.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   12.1833   -4.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   10.3158   -3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   11.5219   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   16.2795   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   14.7322   -4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   16.2203   -6.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   17.4179   -7.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   18.7225   -6.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   18.7539   -6.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   19.5621   -7.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   17.2937   -8.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   17.4625   -8.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   15.3121   -7.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   16.0896   -6.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   16.4566   -6.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   17.7446   -3.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   16.9293   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   18.6890   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   17.6136   -4.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   17.8809   -4.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   20.5578   -4.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   21.8598   -4.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   22.5898   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   22.2306   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   19.8001   -3.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (365) 
15

>  <CG3:LigDesolv>  (365) 
3.468438

>  <CG3:Clash>  (365) 
0.278192

>  <Binding Affinity Score>  (365) 
-16.38

>  <CG4:HB>  (365) 
-2.243207

>  <FredScore>  (365) 
-9.020682

>  <CG3:Steric>  (365) 
-9.870726

>  <CG3:LigDesolvHB>  (365) 
-2.854624

>  <ID>  (365) 
10

>  <Unaligned Pharm. Score>  (365) 
37.54

>  <CG3:ProDesolv>  (365) 
2.201246

>  <IC50>  (365) 
1001

>  <COVALENT_DIST>  (365) 
3.57

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.5480   17.4003   -4.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   18.0428   -5.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   17.4771   -5.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   16.1063   -5.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   16.1231   -5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   14.7793   -5.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   14.4876   -4.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   15.4901   -4.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   15.1515   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   13.9255   -3.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   12.9748   -3.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   11.6302   -3.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   10.9607   -4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   11.8902   -4.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   13.1703   -4.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   11.6625   -5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    9.8839   -4.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   11.1986   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   15.9776   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   14.0157   -5.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   16.8365   -6.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   18.2462   -6.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   18.2326   -6.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   17.7653   -7.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   19.2627   -6.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   18.7291   -7.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   18.8484   -5.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   16.8938   -6.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   16.2848   -7.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   16.6605   -4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   15.1397   -6.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   14.1342   -6.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   15.1541   -6.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   15.4464   -7.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   15.7643   -4.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   19.5162   -5.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   20.1843   -4.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   19.6469   -3.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   21.2657   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007   20.0165   -5.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (366) 
16

>  <CG3:LigDesolv>  (366) 
3.831153

>  <CG3:Clash>  (366) 
0.357438

>  <Binding Affinity Score>  (366) 
-16.43

>  <CG4:HB>  (366) 
-2.037219

>  <FredScore>  (366) 
-8.984017

>  <CG3:Steric>  (366) 
-10.177672

>  <CG3:LigDesolvHB>  (366) 
-2.812113

>  <ID>  (366) 
10

>  <Unaligned Pharm. Score>  (366) 
36.4

>  <CG3:ProDesolv>  (366) 
1.854395

>  <IC50>  (366) 
1001

>  <COVALENT_DIST>  (366) 
6.11

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3330   21.3539   -5.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   20.4926   -5.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   19.3056   -5.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   18.0604   -4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   16.8232   -5.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   15.5989   -4.6384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   15.1033   -4.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   15.9575   -3.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   15.4222   -3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   14.1241   -2.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   13.3276   -3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   11.9607   -3.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   11.4807   -3.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   12.5561   -4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   13.7315   -3.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   12.4922   -4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   10.4182   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   11.3938   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   16.1332   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   15.0822   -4.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   16.7950   -6.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   18.0882   -7.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   19.3101   -6.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   19.3461   -5.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   20.2171   -6.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   18.0881   -7.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   18.1440   -7.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   15.9453   -7.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   16.6691   -5.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   16.8560   -6.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   18.0124   -3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   17.1191   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   18.8923   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   17.9918   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   18.0799   -4.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   20.7411   -3.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   22.0007   -3.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   22.8225   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   22.2463   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   19.8953   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (367) 
17

>  <CG3:LigDesolv>  (367) 
3.365138

>  <CG3:Clash>  (367) 
0.381473

>  <Binding Affinity Score>  (367) 
-20.59

>  <CG4:HB>  (367) 
-2.455287

>  <FredScore>  (367) 
-8.856369

>  <CG3:Steric>  (367) 
-9.522605

>  <CG3:LigDesolvHB>  (367) 
-3.102182

>  <ID>  (367) 
10

>  <Unaligned Pharm. Score>  (367) 
-1.0

>  <CG3:ProDesolv>  (367) 
2.477094

>  <IC50>  (367) 
1001

>  <COVALENT_DIST>  (367) 
4.53

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.9735   18.9744   -5.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248   17.8761   -5.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   17.5784   -6.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   16.2290   -6.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   16.3151   -5.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   15.0287   -5.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   14.6775   -4.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   15.6322   -4.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   15.2365   -3.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   13.9939   -3.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   13.0927   -3.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   11.7467   -3.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   11.1362   -4.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   12.1052   -4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   13.3493   -4.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   11.9270   -5.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   10.0680   -4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   11.2768   -3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   16.0253   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   14.3531   -6.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   17.3688   -6.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   18.7224   -6.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   18.6449   -6.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   18.4407   -7.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   19.6161   -6.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   19.4588   -6.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   19.0764   -5.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   17.4503   -5.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   17.0896   -7.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   16.5916   -4.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   15.5610   -7.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   14.5621   -7.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   15.4970   -7.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   16.1510   -8.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   15.6068   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   16.8011   -4.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5183   16.8058   -5.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0255   17.5896   -5.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316   16.0438   -4.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   16.0370   -4.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (368) 
18

>  <CG3:LigDesolv>  (368) 
3.339565

>  <CG3:Clash>  (368) 
0.389667

>  <Binding Affinity Score>  (368) 
-19.04

>  <CG4:HB>  (368) 
-2.183554

>  <FredScore>  (368) 
-8.845617

>  <CG3:Steric>  (368) 
-9.302428

>  <CG3:LigDesolvHB>  (368) 
-2.802644

>  <ID>  (368) 
10

>  <Unaligned Pharm. Score>  (368) 
36.84

>  <CG3:ProDesolv>  (368) 
1.713776

>  <IC50>  (368) 
1001

>  <COVALENT_DIST>  (368) 
8.72

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.4259   16.6281   -4.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   17.4927   -5.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   17.2645   -5.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   15.9104   -5.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   15.9947   -5.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   14.6857   -5.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   14.4877   -4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   15.5536   -4.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   15.3057   -3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   14.1174   -3.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   13.1004   -3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   11.7714   -3.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   11.0186   -4.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   11.8780   -4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   13.2005   -4.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   11.5768   -5.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    9.9397   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   11.4030   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   16.1808   -3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   13.8759   -5.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   16.6547   -6.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   17.7661   -7.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   18.3096   -6.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   19.0033   -6.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   18.8990   -5.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   17.3904   -8.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   18.5948   -7.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   17.0763   -6.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   15.8991   -7.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   16.6082   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   14.9912   -6.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   13.9960   -6.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   14.9390   -6.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   15.3878   -7.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   15.4751   -4.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912   18.8743   -5.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969   19.0628   -5.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1617   18.2106   -5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9343   20.0526   -5.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   19.6986   -5.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (369) 
19

>  <CG3:LigDesolv>  (369) 
3.866102

>  <CG3:Clash>  (369) 
0.41379

>  <Binding Affinity Score>  (369) 
-17.02

>  <CG4:HB>  (369) 
-2.011378

>  <FredScore>  (369) 
-8.647768

>  <CG3:Steric>  (369) 
-10.002011

>  <CG3:LigDesolvHB>  (369) 
-2.457171

>  <ID>  (369) 
10

>  <Unaligned Pharm. Score>  (369) 
-1.0

>  <CG3:ProDesolv>  (369) 
1.5429

>  <IC50>  (369) 
1001

>  <COVALENT_DIST>  (369) 
7.42

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8377   19.8800   -4.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   20.0905   -4.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   19.0973   -5.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   17.7441   -4.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   17.3544   -5.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   15.9913   -4.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   15.5108   -4.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   16.3344   -4.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   15.8157   -3.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   14.5616   -3.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   13.7939   -3.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   12.4737   -3.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   12.0122   -3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   13.0517   -3.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   14.1858   -3.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   12.9915   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   10.9864   -2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   11.9253   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   16.5013   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   15.3604   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   17.5331   -6.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   18.9613   -6.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   19.3440   -6.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   18.7576   -7.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   20.3949   -7.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   19.0649   -8.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   19.6559   -6.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   17.3213   -6.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   16.8325   -7.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   18.0080   -4.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   16.7378   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   15.7595   -5.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   17.0626   -5.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   16.6787   -6.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   17.7742   -3.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   21.4961   -5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   22.0071   -5.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   21.3939   -4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   23.0319   -5.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   22.0760   -5.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (370) 
20

>  <CG3:LigDesolv>  (370) 
3.886513

>  <CG3:Clash>  (370) 
0.402527

>  <Binding Affinity Score>  (370) 
-18.7

>  <CG4:HB>  (370) 
-2.518489

>  <FredScore>  (370) 
-8.641512

>  <CG3:Steric>  (370) 
-8.586926

>  <CG3:LigDesolvHB>  (370) 
-3.754679

>  <ID>  (370) 
10

>  <Unaligned Pharm. Score>  (370) 
37.07

>  <CG3:ProDesolv>  (370) 
1.929542

>  <IC50>  (370) 
1001

>  <COVALENT_DIST>  (370) 
3.8

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5463   20.7726   -6.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   19.9112   -5.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   18.7242   -5.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   17.4790   -4.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   16.2418   -5.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   15.0175   -4.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   14.5219   -4.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   15.3762   -3.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   14.8408   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   13.5427   -3.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   12.7463   -3.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   11.3793   -3.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   10.8993   -3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   11.9747   -4.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   13.1502   -4.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   11.9108   -4.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    9.8368   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   10.8125   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   15.5518   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   14.5009   -4.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   16.2136   -6.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   17.5068   -7.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   18.7288   -6.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   18.7648   -5.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   19.6357   -7.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   17.5068   -7.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   17.5627   -8.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   15.3639   -7.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   16.0877   -5.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   16.2746   -6.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   17.4310   -3.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   16.5377   -2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   18.3110   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   17.4105   -3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   17.4986   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   20.1597   -3.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   21.4193   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   22.2411   -4.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   21.6649   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   19.3139   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (371) 
21

>  <CG3:LigDesolv>  (371) 
3.237308

>  <CG3:Clash>  (371) 
0.436471

>  <Binding Affinity Score>  (371) 
-21.85

>  <CG4:HB>  (371) 
-2.221643

>  <FredScore>  (371) 
-8.365027

>  <CG3:Steric>  (371) 
-9.43406

>  <CG3:LigDesolvHB>  (371) 
-2.621732

>  <ID>  (371) 
10

>  <Unaligned Pharm. Score>  (371) 
-1.0

>  <CG3:ProDesolv>  (371) 
2.23863

>  <IC50>  (371) 
1001

>  <COVALENT_DIST>  (371) 
4.46

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.2751   20.4392   -4.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   20.4173   -5.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   19.3283   -5.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   18.0809   -4.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   16.8432   -5.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   15.6329   -4.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   15.0022   -3.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   15.7316   -3.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   15.0671   -3.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   13.7457   -3.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   13.0772   -3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   11.7241   -3.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   11.3904   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   12.5466   -3.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   13.6215   -3.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   12.6015   -4.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   10.3613   -3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   11.0728   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   15.6801   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   15.2315   -4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   16.9563   -5.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   18.2368   -6.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   19.4612   -5.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   19.6226   -5.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   20.3500   -6.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   18.3431   -7.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   18.1743   -7.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   16.0951   -6.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   16.9570   -5.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   16.7524   -5.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   18.1792   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   17.2807   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   19.0461   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   18.2805   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   17.9806   -3.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   21.6312   -5.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   22.7807   -5.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   22.8145   -4.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   23.7048   -5.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   21.5576   -6.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (372) 
22

>  <CG3:LigDesolv>  (372) 
3.340424

>  <CG3:Clash>  (372) 
0.436972

>  <Binding Affinity Score>  (372) 
-22.87

>  <CG4:HB>  (372) 
-2.453495

>  <FredScore>  (372) 
-8.336876

>  <CG3:Steric>  (372) 
-9.260162

>  <CG3:LigDesolvHB>  (372) 
-3.162251

>  <ID>  (372) 
10

>  <Unaligned Pharm. Score>  (372) 
-1.0

>  <CG3:ProDesolv>  (372) 
2.761637

>  <IC50>  (372) 
1001

>  <COVALENT_DIST>  (372) 
2.56

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0858   20.9787   -5.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   19.9801   -4.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   18.7688   -5.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   17.5156   -4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   16.8336   -4.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   15.5510   -4.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   14.9267   -3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   15.6722   -3.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   15.0134   -3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   13.6838   -3.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   12.9994   -3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   11.6347   -3.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   11.2861   -3.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   12.4446   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   13.5361   -3.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   12.4900   -4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   10.2462   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   10.9855   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   15.6393   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   15.0911   -3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   16.6572   -6.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   18.0011   -6.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   18.6695   -6.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   18.0934   -7.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   19.6591   -7.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   17.8575   -8.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   18.6612   -6.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   16.2433   -6.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   15.9518   -6.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   17.4713   -4.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   16.6195   -4.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   15.7230   -4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   17.1586   -4.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   16.3423   -5.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   17.7715   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   20.0767   -3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   19.8850   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   19.6623   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   19.9429   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   20.3003   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (373) 
23

>  <CG3:LigDesolv>  (373) 
2.965617

>  <CG3:Clash>  (373) 
0.682056

>  <Binding Affinity Score>  (373) 
-25.69

>  <CG4:HB>  (373) 
-2.35943

>  <FredScore>  (373) 
-8.276068

>  <CG3:Steric>  (373) 
-8.469431

>  <CG3:LigDesolvHB>  (373) 
-3.051783

>  <ID>  (373) 
10

>  <Unaligned Pharm. Score>  (373) 
-1.0

>  <CG3:ProDesolv>  (373) 
1.956903

>  <IC50>  (373) 
1001

>  <COVALENT_DIST>  (373) 
5.91

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5426   20.3288   -5.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   20.0802   -6.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   18.8632   -6.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   17.7279   -5.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   16.3879   -6.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   15.2676   -5.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   14.8728   -4.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   15.7919   -4.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   15.3544   -3.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   14.0999   -3.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   13.2354   -3.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   11.8888   -3.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   11.3219   -3.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   12.3198   -4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   13.5369   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   12.1781   -4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   10.2602   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   11.3907   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   16.1153   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   14.7495   -5.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   16.2181   -7.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   17.4024   -8.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   18.7251   -7.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   18.8095   -6.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   19.5513   -8.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   17.3058   -8.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   17.3952   -8.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   15.2930   -7.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   16.1401   -6.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   16.3668   -6.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   17.7938   -4.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   16.9835   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   18.7457   -3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   17.6988   -4.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   17.8268   -4.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   21.1487   -7.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   22.3094   -6.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   22.4576   -5.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   23.1309   -7.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   20.9631   -8.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (374) 
24

>  <CG3:LigDesolv>  (374) 
3.122337

>  <CG3:Clash>  (374) 
0.540409

>  <Binding Affinity Score>  (374) 
-24.81

>  <CG4:HB>  (374) 
-2.314602

>  <FredScore>  (374) 
-7.737045

>  <CG3:Steric>  (374) 
-9.087753

>  <CG3:LigDesolvHB>  (374) 
-2.768584

>  <ID>  (374) 
10

>  <Unaligned Pharm. Score>  (374) 
-1.0

>  <CG3:ProDesolv>  (374) 
2.771149

>  <IC50>  (374) 
1001

>  <COVALENT_DIST>  (374) 
1.21

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5574   20.6364   -5.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   19.4560   -5.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   18.8805   -5.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   17.4338   -5.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   17.2405   -5.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   15.8437   -5.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   15.3061   -4.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   16.0774   -4.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   15.5041   -3.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   14.2397   -3.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   13.5256   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   12.2108   -3.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   11.8106   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   12.8846   -4.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   13.9768   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   12.8744   -4.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   10.7985   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   11.6266   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   16.1486   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   15.2316   -5.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   18.0707   -6.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   19.5403   -6.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   19.7366   -6.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   19.4921   -7.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   20.7918   -6.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   20.1201   -6.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   19.9311   -4.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   17.9640   -5.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   17.7249   -7.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   17.5619   -4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   16.7540   -6.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   15.6913   -6.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   16.8969   -7.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   17.1925   -7.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   16.9658   -4.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   18.5925   -4.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   18.8645   -4.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354   19.7075   -4.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1952   18.2673   -3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   17.7612   -3.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (375) 
25

>  <CG3:LigDesolv>  (375) 
3.47054

>  <CG3:Clash>  (375) 
0.444384

>  <Binding Affinity Score>  (375) 
-26.79

>  <CG4:HB>  (375) 
-2.365879

>  <FredScore>  (375) 
-7.613261

>  <CG3:Steric>  (375) 
-8.511023

>  <CG3:LigDesolvHB>  (375) 
-2.620749

>  <ID>  (375) 
10

>  <Unaligned Pharm. Score>  (375) 
38.11

>  <CG3:ProDesolv>  (375) 
1.969466

>  <IC50>  (375) 
1001

>  <COVALENT_DIST>  (375) 
7.18

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0410   20.1781   -3.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   20.3390   -4.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   19.3039   -5.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   17.9080   -4.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   17.3847   -4.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   15.9872   -4.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   15.3717   -4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   16.0873   -4.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   15.4387   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   14.1458   -3.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   13.4897   -3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   12.1652   -3.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   11.8367   -3.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   12.9672   -3.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   14.0205   -3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   13.0192   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   10.8291   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   11.5291   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   16.0400   -3.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   15.4356   -4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   17.5809   -6.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   19.0473   -6.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   19.5625   -6.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   19.0714   -7.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   20.6329   -6.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   19.1698   -7.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   19.6509   -6.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   17.2691   -6.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   16.9645   -7.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   17.9467   -4.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   17.0311   -5.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   16.0219   -5.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   17.4427   -5.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   17.0080   -6.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   17.9052   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   21.7281   -4.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   22.1083   -4.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   21.4029   -4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   23.1141   -4.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   22.4025   -5.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (376) 
26

>  <CG3:LigDesolv>  (376) 
4.433674

>  <CG3:Clash>  (376) 
0.545626

>  <Binding Affinity Score>  (376) 
-19.51

>  <CG4:HB>  (376) 
-2.675124

>  <FredScore>  (376) 
-7.479114

>  <CG3:Steric>  (376) 
-8.118494

>  <CG3:LigDesolvHB>  (376) 
-3.735255

>  <ID>  (376) 
10

>  <Unaligned Pharm. Score>  (376) 
-1.0

>  <CG3:ProDesolv>  (376) 
2.070459

>  <IC50>  (376) 
1001

>  <COVALENT_DIST>  (376) 
3.55

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1504   20.7045   -5.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   19.5204   -5.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   19.0451   -5.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   17.6120   -5.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   17.3870   -5.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   16.0216   -5.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   15.4046   -4.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   16.1439   -3.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   15.4926   -3.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   14.1761   -2.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   13.4973   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   12.1458   -3.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   11.7994   -4.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   12.9458   -4.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   14.0276   -4.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   12.9897   -5.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   10.7694   -4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   11.5036   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   16.1133   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   15.4942   -6.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   18.3508   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   19.7899   -5.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   20.0198   -6.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   19.9332   -7.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   21.0418   -6.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   20.4729   -5.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   20.0285   -4.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   18.2083   -5.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   18.1633   -6.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   17.5517   -4.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   17.1287   -7.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   16.0724   -7.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   17.2782   -7.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   17.6932   -7.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   17.0214   -5.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   18.5382   -5.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   18.7898   -5.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   19.7026   -5.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   18.1072   -5.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   17.6395   -4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (377) 
27

>  <CG3:LigDesolv>  (377) 
3.476465

>  <CG3:Clash>  (377) 
0.408962

>  <Binding Affinity Score>  (377) 
-27.59

>  <CG4:HB>  (377) 
-2.115146

>  <FredScore>  (377) 
-7.089185

>  <CG3:Steric>  (377) 
-9.106311

>  <CG3:LigDesolvHB>  (377) 
-1.977663

>  <ID>  (377) 
10

>  <Unaligned Pharm. Score>  (377) 
37.67

>  <CG3:ProDesolv>  (377) 
2.224509

>  <IC50>  (377) 
1001

>  <COVALENT_DIST>  (377) 
6.59

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2436   21.8770   -4.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   20.7248   -4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   19.5735   -5.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   18.1834   -4.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   17.2318   -5.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   15.8569   -5.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   15.3221   -4.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   16.1001   -4.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   15.5293   -3.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   14.2614   -3.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   13.5406   -3.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   12.2209   -3.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   11.8145   -3.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   12.8894   -4.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   13.9886   -4.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   12.8752   -4.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   10.7979   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.6375   -2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   16.1792   -3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   15.2595   -5.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   17.3516   -6.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   18.7994   -7.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   19.7392   -6.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   19.5492   -5.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   20.7729   -6.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   18.8890   -8.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   19.0986   -7.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   16.7185   -7.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   17.0092   -6.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   17.4958   -6.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   17.7606   -3.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   16.7585   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   18.4534   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   17.7705   -4.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   18.1606   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   20.5562   -3.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   21.4773   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   22.3323   -3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   21.4085   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   19.6898   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (378) 
28

>  <CG3:LigDesolv>  (378) 
3.528677

>  <CG3:Clash>  (378) 
0.470386

>  <Binding Affinity Score>  (378) 
-21.36

>  <CG4:HB>  (378) 
-2.374058

>  <FredScore>  (378) 
-7.057268

>  <CG3:Steric>  (378) 
-8.037972

>  <CG3:LigDesolvHB>  (378) 
-2.77724

>  <ID>  (378) 
10

>  <Unaligned Pharm. Score>  (378) 
38.2

>  <CG3:ProDesolv>  (378) 
2.132939

>  <IC50>  (378) 
1001

>  <COVALENT_DIST>  (378) 
4.96

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4681   20.4442   -6.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   19.3256   -5.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   18.5466   -6.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   17.1453   -5.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   16.9486   -5.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   15.5603   -5.4481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   15.1461   -4.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   16.0636   -4.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   15.6067   -3.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   14.3336   -3.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   13.4717   -3.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   12.1093   -3.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   11.5506   -4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   12.5701   -4.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   13.7921   -4.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   12.4392   -5.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   10.4788   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   11.5957   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   16.3669   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   14.8592   -5.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   17.4410   -6.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   18.8971   -7.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   19.0922   -7.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   18.5842   -8.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   20.1574   -7.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   19.2242   -8.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   19.5317   -6.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   17.3552   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   16.8309   -7.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   17.5276   -4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   16.1714   -6.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   15.1501   -6.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   16.3458   -7.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   16.3288   -7.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   16.9554   -5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   18.7734   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   19.6145   -3.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   20.6842   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308   19.2693   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458   17.7007   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (379) 
29

>  <CG3:LigDesolv>  (379) 
3.109136

>  <CG3:Clash>  (379) 
0.555629

>  <Binding Affinity Score>  (379) 
-29.37

>  <CG4:HB>  (379) 
-2.492945

>  <FredScore>  (379) 
-7.047458

>  <CG3:Steric>  (379) 
-7.305277

>  <CG3:LigDesolvHB>  (379) 
-3.181011

>  <ID>  (379) 
10

>  <Unaligned Pharm. Score>  (379) 
37.25

>  <CG3:ProDesolv>  (379) 
2.267011

>  <IC50>  (379) 
1001

>  <COVALENT_DIST>  (379) 
6.61

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7800   20.5324   -4.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   20.2881   -5.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   19.0300   -5.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   17.7316   -4.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   16.6876   -5.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   15.3868   -5.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   15.0428   -4.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   15.9489   -4.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   15.5628   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   14.3725   -3.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   13.5177   -3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   12.2306   -3.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   11.6552   -3.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   12.5870   -4.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   13.7714   -4.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   12.4234   -4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   10.6352   -3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   11.7762   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   16.3118   -4.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   14.6959   -5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   16.5748   -6.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   17.9437   -7.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   18.9723   -6.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   18.7257   -5.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   19.9542   -6.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   17.8668   -8.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   18.2816   -8.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   15.8830   -7.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   16.1738   -6.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   17.0024   -6.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   17.2916   -3.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   16.3618   -3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   18.0596   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   17.1420   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   17.8711   -4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   21.4114   -5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   21.3319   -4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   20.4536   -3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   22.1239   -4.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   22.2704   -5.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (380) 
30

>  <CG3:LigDesolv>  (380) 
3.329977

>  <CG3:Clash>  (380) 
0.5162

>  <Binding Affinity Score>  (380) 
-19.06

>  <CG4:HB>  (380) 
-2.299484

>  <FredScore>  (380) 
-6.937009

>  <CG3:Steric>  (380) 
-7.277066

>  <CG3:LigDesolvHB>  (380) 
-3.22062

>  <ID>  (380) 
10

>  <Unaligned Pharm. Score>  (380) 
37.39

>  <CG3:ProDesolv>  (380) 
2.013984

>  <IC50>  (380) 
1001

>  <COVALENT_DIST>  (380) 
4.48

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3257   18.3233   -5.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   19.0636   -6.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   18.6322   -6.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   17.1973   -6.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   17.0211   -5.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   15.6292   -5.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   15.2149   -4.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   16.1347   -4.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   15.6776   -3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   14.4023   -3.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   13.5382   -3.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   12.1733   -3.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   11.6128   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   12.6337   -4.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   13.8584   -4.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   12.5021   -5.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   10.5388   -4.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   11.6591   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   16.4397   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   14.9263   -5.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   17.5844   -6.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   18.8348   -7.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   19.5303   -6.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   20.3359   -7.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   20.0144   -5.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   18.5637   -8.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   19.5480   -7.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   17.8293   -6.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   16.8178   -7.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   17.5702   -4.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   16.3933   -7.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   15.3406   -7.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   16.5237   -7.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   16.7466   -8.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   16.8100   -5.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   20.5138   -6.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   20.9227   -6.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   20.1960   -6.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   21.9732   -6.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   21.2079   -5.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (381) 
31

>  <CG3:LigDesolv>  (381) 
3.456853

>  <CG3:Clash>  (381) 
0.351427

>  <Binding Affinity Score>  (381) 
-21.35

>  <CG4:HB>  (381) 
-2.115356

>  <FredScore>  (381) 
-6.90408

>  <CG3:Steric>  (381) 
-8.648034

>  <CG3:LigDesolvHB>  (381) 
-2.159752

>  <ID>  (381) 
10

>  <Unaligned Pharm. Score>  (381) 
37.35

>  <CG3:ProDesolv>  (381) 
2.210782

>  <IC50>  (381) 
1001

>  <COVALENT_DIST>  (381) 
5.18

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6354   20.6942   -7.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   19.8761   -6.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   18.6341   -6.9431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   17.5815   -5.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   16.9606   -5.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   15.8508   -5.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   15.3946   -4.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   16.2581   -4.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   15.7618   -3.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   14.4956   -3.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   13.6881   -3.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   12.3464   -3.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   11.8450   -3.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   12.8805   -4.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   14.0533   -4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   12.7923   -4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   10.7974   -3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   11.8097   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   16.4792   -3.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   15.3881   -4.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   16.5052   -7.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   17.6643   -8.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   18.2691   -8.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   17.5507   -8.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   19.1389   -8.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   17.3147   -9.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   18.4384   -8.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   16.1453   -7.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   15.6719   -7.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   17.7277   -5.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   16.5654   -6.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   15.8204   -5.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   17.0784   -5.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   16.0777   -6.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   18.0486   -4.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   20.2397   -5.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   20.3074   -4.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   20.0974   -4.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   20.5689   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   20.4416   -5.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (382) 
32

>  <CG3:LigDesolv>  (382) 
3.502616

>  <CG3:Clash>  (382) 
0.567199

>  <Binding Affinity Score>  (382) 
-25.2

>  <CG4:HB>  (382) 
-2.52199

>  <FredScore>  (382) 
-6.853808

>  <CG3:Steric>  (382) 
-7.096409

>  <CG3:LigDesolvHB>  (382) 
-3.450256

>  <ID>  (382) 
10

>  <Unaligned Pharm. Score>  (382) 
37.61

>  <CG3:ProDesolv>  (382) 
2.145033

>  <IC50>  (382) 
1001

>  <COVALENT_DIST>  (382) 
4.55

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2436   21.9877   -4.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   20.8355   -4.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   19.6842   -4.9931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   18.2941   -4.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   17.3425   -5.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   15.9676   -5.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   15.4328   -4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   16.2108   -4.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   15.6400   -3.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   14.3721   -3.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   13.6513   -3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   12.3316   -3.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   11.9252   -3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   13.0001   -4.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   14.0993   -4.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   12.9859   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   10.9086   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.7482   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   16.2899   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   15.3702   -5.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   17.4623   -6.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   18.9101   -7.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   19.8499   -6.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   19.6599   -5.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   20.8836   -6.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   18.9997   -8.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   19.2093   -7.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   16.8293   -7.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   17.1199   -6.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   17.6065   -6.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   17.8713   -3.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   16.8692   -3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   18.5641   -2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   17.8812   -4.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   18.2713   -3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   20.6669   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   21.5880   -2.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   22.4430   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   21.5192   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   19.8005   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (383) 
33

>  <CG3:LigDesolv>  (383) 
3.44296

>  <CG3:Clash>  (383) 
0.46873

>  <Binding Affinity Score>  (383) 
-20.91

>  <CG4:HB>  (383) 
-2.291545

>  <FredScore>  (383) 
-6.771553

>  <CG3:Steric>  (383) 
-7.994838

>  <CG3:LigDesolvHB>  (383) 
-2.49477

>  <ID>  (383) 
10

>  <Unaligned Pharm. Score>  (383) 
37.94

>  <CG3:ProDesolv>  (383) 
2.09791

>  <IC50>  (383) 
1001

>  <COVALENT_DIST>  (383) 
5.06

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3996   21.2639   -6.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   20.1723   -5.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   19.1396   -6.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   17.7724   -5.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   17.3016   -5.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   15.9263   -5.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   15.3764   -4.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   16.1393   -4.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   15.5542   -3.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   14.2850   -3.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   13.5797   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   12.2631   -3.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   11.8739   -3.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   12.9570   -4.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   14.0434   -4.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   12.9564   -4.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   10.8623   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   11.6706   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   16.1921   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   15.3401   -5.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   17.4576   -6.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   18.8996   -7.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   19.3624   -7.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   18.8137   -8.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   20.4198   -7.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   18.9901   -8.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   19.5566   -6.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   17.1868   -6.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   16.7885   -7.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   17.9188   -4.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   16.8248   -6.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   15.8372   -5.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   17.2046   -6.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   16.7614   -7.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   17.8085   -4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   19.9448   -4.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   20.9880   -3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   21.9829   -3.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   20.8841   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   18.9378   -4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (384) 
34

>  <CG3:LigDesolv>  (384) 
3.690876

>  <CG3:Clash>  (384) 
0.554796

>  <Binding Affinity Score>  (384) 
-25.77

>  <CG4:HB>  (384) 
-2.563322

>  <FredScore>  (384) 
-6.67754

>  <CG3:Steric>  (384) 
-7.513832

>  <CG3:LigDesolvHB>  (384) 
-3.120407

>  <ID>  (384) 
10

>  <Unaligned Pharm. Score>  (384) 
-1.0

>  <CG3:ProDesolv>  (384) 
2.274348

>  <IC50>  (384) 
1001

>  <COVALENT_DIST>  (384) 
5.57

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7579   21.1013   -5.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   19.9966   -4.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   18.7756   -5.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   17.4337   -4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   16.4699   -5.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   15.1287   -5.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   14.7341   -4.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   15.6265   -4.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   15.1904   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   13.9608   -3.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   13.1221   -3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   11.8046   -3.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   11.2584   -3.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   12.2401   -4.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   13.4257   -4.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   12.1085   -4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   10.2210   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   11.3120   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   15.9295   -3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   14.4473   -5.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   16.4401   -6.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   17.8510   -7.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   18.8010   -6.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   18.5257   -6.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   19.8149   -6.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   17.8304   -8.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   18.2246   -7.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   15.8061   -7.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   16.0134   -6.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   16.8154   -6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   16.9285   -3.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   15.9650   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   17.6402   -3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   16.8226   -4.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   17.5266   -4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   19.9688   -3.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   20.9879   -3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   21.8188   -4.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   21.0244   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   19.1225   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (385) 
35

>  <CG3:LigDesolv>  (385) 
3.662569

>  <CG3:Clash>  (385) 
0.672273

>  <Binding Affinity Score>  (385) 
-24.89

>  <CG4:HB>  (385) 
-2.42392

>  <FredScore>  (385) 
-6.601906

>  <CG3:Steric>  (385) 
-7.54094

>  <CG3:LigDesolvHB>  (385) 
-3.137421

>  <ID>  (385) 
10

>  <Unaligned Pharm. Score>  (385) 
-1.0

>  <CG3:ProDesolv>  (385) 
2.165534

>  <IC50>  (385) 
1001

>  <COVALENT_DIST>  (385) 
4.79

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0583   20.5426   -4.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   20.4272   -4.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   19.2372   -5.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   17.8807   -4.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   16.8638   -5.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   15.5189   -5.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   15.0349   -4.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   15.8372   -4.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   15.3161   -4.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   14.0780   -3.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   13.3310   -3.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   12.0306   -3.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   11.5868   -3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   12.6177   -4.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   13.7280   -4.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   12.5674   -4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   10.5782   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   11.4836   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   15.9844   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   14.9041   -5.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   16.9059   -6.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   18.3226   -7.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   19.3262   -6.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   19.1489   -5.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   20.3367   -6.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   18.3586   -7.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   18.6028   -7.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   16.2268   -7.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   16.5737   -6.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   17.1134   -6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   17.4981   -3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   16.5223   -3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   18.2378   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   17.4632   -4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   17.9048   -4.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   21.6386   -4.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   21.6361   -3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   20.7551   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   22.4948   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   22.4975   -5.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (386) 
36

>  <CG3:LigDesolv>  (386) 
3.804007

>  <CG3:Clash>  (386) 
0.6078

>  <Binding Affinity Score>  (386) 
-19.8

>  <CG4:HB>  (386) 
-2.554739

>  <FredScore>  (386) 
-6.537906

>  <CG3:Steric>  (386) 
-6.840858

>  <CG3:LigDesolvHB>  (386) 
-3.537545

>  <ID>  (386) 
10

>  <Unaligned Pharm. Score>  (386) 
37.56

>  <CG3:ProDesolv>  (386) 
1.983429

>  <IC50>  (386) 
1001

>  <COVALENT_DIST>  (386) 
4.24

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8142   20.5002   -4.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   20.2238   -5.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   18.9809   -5.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   17.6871   -4.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   16.5769   -5.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   15.2884   -5.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   14.8899   -4.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   15.7270   -4.8945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   15.2897   -4.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   14.1073   -3.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   13.3221   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   12.0608   -3.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   11.5588   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   12.5121   -3.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   13.6340   -4.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   12.4035   -4.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   10.5691   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   11.5759   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   15.9840   -4.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   14.6489   -5.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   16.4953   -6.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   17.8528   -7.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   18.9475   -6.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   18.7886   -5.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   19.9147   -6.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   17.8032   -7.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   18.1042   -8.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   15.7503   -7.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   16.1785   -6.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   16.8049   -6.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   17.3666   -3.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   16.4394   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   18.1736   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   17.2599   -4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   17.7863   -4.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   21.2863   -6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   21.0776   -7.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   20.1407   -7.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   21.8195   -8.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   22.2073   -5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (387) 
37

>  <CG3:LigDesolv>  (387) 
4.021746

>  <CG3:Clash>  (387) 
0.563317

>  <Binding Affinity Score>  (387) 
-20.95

>  <CG4:HB>  (387) 
-2.4752

>  <FredScore>  (387) 
-6.301094

>  <CG3:Steric>  (387) 
-7.162947

>  <CG3:LigDesolvHB>  (387) 
-3.414541

>  <ID>  (387) 
10

>  <Unaligned Pharm. Score>  (387) 
-1.0

>  <CG3:ProDesolv>  (387) 
2.166531

>  <IC50>  (387) 
1001

>  <COVALENT_DIST>  (387) 
1.62

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2611   20.8634   -3.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   20.6632   -4.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   19.4776   -4.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   18.1399   -4.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   17.0575   -5.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   15.7359   -4.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   15.2281   -4.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   15.9827   -4.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   15.4400   -3.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   14.2216   -3.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   13.5220   -3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   12.2519   -2.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   11.8538   -2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   12.8836   -3.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   13.9459   -3.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   12.8641   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   10.8744   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   11.6950   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   16.0701   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   15.1569   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   17.0994   -6.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   18.4926   -7.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   19.5613   -5.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   19.4546   -5.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   20.5499   -6.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   18.5329   -7.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   18.7010   -7.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   16.3689   -7.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   16.8349   -5.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   17.2363   -6.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   17.8609   -3.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   16.8988   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   18.6413   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   17.8449   -3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   18.1478   -3.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   21.7582   -5.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   21.5407   -6.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   20.5734   -6.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   22.3051   -7.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   22.7091   -5.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (388) 
38

>  <CG3:LigDesolv>  (388) 
3.924086

>  <CG3:Clash>  (388) 
0.557362

>  <Binding Affinity Score>  (388) 
-20.84

>  <CG4:HB>  (388) 
-2.549055

>  <FredScore>  (388) 
-5.897353

>  <CG3:Steric>  (388) 
-7.237663

>  <CG3:LigDesolvHB>  (388) 
-3.193516

>  <ID>  (388) 
10

>  <Unaligned Pharm. Score>  (388) 
37.03

>  <CG3:ProDesolv>  (388) 
2.601434

>  <IC50>  (388) 
1001

>  <COVALENT_DIST>  (388) 
1.89

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9695   20.2049   -4.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   19.9104   -5.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   18.6533   -5.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   17.3503   -5.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   16.3968   -6.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   15.0843   -5.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   14.7872   -4.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   15.7539   -4.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   15.4118   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   14.2136   -3.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   13.2978   -3.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   11.9874   -3.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   11.3479   -3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   12.2618   -4.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   13.5014   -4.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   12.0505   -5.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   10.3006   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   11.5588   -2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   16.2088   -3.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   14.3483   -5.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   16.2707   -7.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   17.6503   -8.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   18.5888   -7.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   18.2493   -6.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   19.5854   -7.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   17.5580   -9.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   18.0805   -8.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   15.6494   -8.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   15.7821   -7.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   16.8036   -6.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   16.7792   -4.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   15.8462   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   17.4908   -3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   16.5963   -5.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   17.5197   -4.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   20.9680   -5.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   20.7700   -5.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781   19.8451   -4.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   21.5090   -5.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   21.8766   -6.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (389) 
39

>  <CG3:LigDesolv>  (389) 
3.435864

>  <CG3:Clash>  (389) 
0.545803

>  <Binding Affinity Score>  (389) 
-24.5

>  <CG4:HB>  (389) 
-2.114519

>  <FredScore>  (389) 
-5.828653

>  <CG3:Steric>  (389) 
-7.717479

>  <CG3:LigDesolvHB>  (389) 
-2.132499

>  <ID>  (389) 
10

>  <Unaligned Pharm. Score>  (389) 
37.3

>  <CG3:ProDesolv>  (389) 
2.154176

>  <IC50>  (389) 
1001

>  <COVALENT_DIST>  (389) 
4.23

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6642   20.3638   -3.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   20.3532   -4.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   19.2143   -5.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   17.9071   -4.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   16.7759   -5.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   15.4964   -5.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   15.0961   -4.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   15.9214   -4.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   15.4828   -4.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   14.3093   -3.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   13.5356   -3.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   12.2853   -2.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   11.7932   -3.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   12.7416   -3.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   13.8503   -4.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   12.6384   -3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   10.8131   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   11.8013   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   16.1675   -4.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   14.8658   -5.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   16.6893   -6.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   18.0563   -7.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   19.2180   -6.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   20.1745   -6.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   19.2113   -7.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   18.1979   -6.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   18.0757   -8.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   16.1936   -7.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   16.0430   -6.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   16.9830   -6.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   17.6995   -3.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   16.7498   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   18.5060   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   17.6960   -4.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   17.9040   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   21.6311   -5.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   22.7682   -4.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   22.7460   -3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   23.7367   -5.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   21.6125   -6.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (390) 
40

>  <CG3:LigDesolv>  (390) 
4.052455

>  <CG3:Clash>  (390) 
0.546341

>  <Binding Affinity Score>  (390) 
-18.93

>  <CG4:HB>  (390) 
-2.46165

>  <FredScore>  (390) 
-5.76857

>  <CG3:Steric>  (390) 
-6.908545

>  <CG3:LigDesolvHB>  (390) 
-3.211607

>  <ID>  (390) 
10

>  <Unaligned Pharm. Score>  (390) 
37.06

>  <CG3:ProDesolv>  (390) 
2.214435

>  <IC50>  (390) 
1001

>  <COVALENT_DIST>  (390) 
2.94

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9892   19.7966   -4.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   19.5232   -5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   18.2610   -5.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   16.9631   -5.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   15.9562   -6.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   14.6520   -5.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   14.3359   -5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   15.2746   -4.8462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   14.9148   -4.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   13.7231   -3.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   12.8353   -3.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   11.5381   -3.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   10.9273   -3.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   11.8463   -4.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   13.0595   -4.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   11.6556   -4.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    9.8942   -3.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   11.0997   -2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   15.6896   -3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   13.9369   -5.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   15.8290   -7.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   17.2007   -8.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   18.1922   -7.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   17.9013   -6.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   19.1795   -7.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   17.1108   -8.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   17.5820   -8.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   15.1667   -8.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   15.3859   -7.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   16.3147   -6.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   16.4628   -4.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   15.5335   -3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   17.2083   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   16.2923   -5.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   17.1220   -4.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   20.6138   -5.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   20.4785   -5.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   19.5796   -4.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   21.2443   -5.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   21.4948   -6.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (391) 
41

>  <CG3:LigDesolv>  (391) 
3.953494

>  <CG3:Clash>  (391) 
0.550512

>  <Binding Affinity Score>  (391) 
-18.96

>  <CG4:HB>  (391) 
-2.208215

>  <FredScore>  (391) 
-5.696057

>  <CG3:Steric>  (391) 
-7.376698

>  <CG3:LigDesolvHB>  (391) 
-2.719146

>  <ID>  (391) 
10

>  <Unaligned Pharm. Score>  (391) 
-1.0

>  <CG3:ProDesolv>  (391) 
2.103996

>  <IC50>  (391) 
1001

>  <COVALENT_DIST>  (391) 
4.32

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.6719   22.1013   -4.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   21.0739   -3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   20.0526   -4.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   18.6373   -3.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   17.6776   -5.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   16.3017   -4.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   15.5589   -4.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   16.1200   -4.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   15.3515   -3.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   14.0707   -3.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   13.5707   -3.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   12.2991   -3.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   12.1369   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   13.3217   -3.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   14.2368   -3.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   13.4997   -3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   11.1941   -2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   11.5906   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   15.8304   -3.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   15.8649   -4.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   18.0108   -5.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   19.4629   -6.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   20.4135   -5.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   20.4017   -4.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   21.4370   -5.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   19.7129   -6.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   19.5960   -7.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   17.3566   -6.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   17.8467   -5.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   17.7671   -5.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   18.4174   -2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   17.3918   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   19.0967   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   18.6082   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   18.4360   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   20.9194   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   21.3869   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   21.8711   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   21.3032   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   20.4312   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (392) 
42

>  <CG3:LigDesolv>  (392) 
4.351709

>  <CG3:Clash>  (392) 
0.537147

>  <Binding Affinity Score>  (392) 
-22.38

>  <CG4:HB>  (392) 
-2.620458

>  <FredScore>  (392) 
-5.631368

>  <CG3:Steric>  (392) 
-6.961791

>  <CG3:LigDesolvHB>  (392) 
-3.259074

>  <ID>  (392) 
10

>  <Unaligned Pharm. Score>  (392) 
37.21

>  <CG3:ProDesolv>  (392) 
2.3211

>  <IC50>  (392) 
1001

>  <COVALENT_DIST>  (392) 
6.15

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.9269   16.5231   -6.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   17.1776   -7.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   16.6489   -7.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   15.4028   -6.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   15.6088   -6.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   14.3686   -5.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   14.3084   -5.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   15.4529   -4.6936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   15.3390   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   14.2196   -3.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   13.1193   -3.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   11.8289   -3.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   10.9648   -4.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   11.7126   -4.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   13.0803   -4.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   11.3088   -5.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    9.8960   -4.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   11.5563   -2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   16.2743   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   13.5019   -6.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   16.1947   -7.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   17.4919   -8.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   17.2892   -8.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   16.6458   -9.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   18.2533   -8.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   17.8728   -8.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   18.2544   -7.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   16.3972   -7.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   15.4858   -8.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   16.3131   -5.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   14.2238   -7.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   13.3109   -7.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   14.1207   -7.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   14.4049   -8.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   15.1824   -5.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   18.6249   -7.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264   19.4906   -6.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   19.1293   -5.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   20.5644   -6.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   18.9465   -8.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (393) 
43

>  <CG3:LigDesolv>  (393) 
3.48538

>  <CG3:Clash>  (393) 
0.461813

>  <Binding Affinity Score>  (393) 
-17.83

>  <CG4:HB>  (393) 
-1.484632

>  <FredScore>  (393) 
-5.407265

>  <CG3:Steric>  (393) 
-8.572425

>  <CG3:LigDesolvHB>  (393) 
-1.538424

>  <ID>  (393) 
10

>  <Unaligned Pharm. Score>  (393) 
35.72

>  <CG3:ProDesolv>  (393) 
2.241024

>  <IC50>  (393) 
1001

>  <COVALENT_DIST>  (393) 
6.12

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2301   19.9632   -4.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   19.5649   -5.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   18.2757   -5.9037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   17.0637   -5.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   15.8645   -6.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   14.6506   -5.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   14.3522   -4.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   15.2216   -4.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   14.8828   -4.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   13.7732   -3.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   12.9513   -3.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   11.7448   -2.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   11.1812   -3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   12.0387   -3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   13.1643   -4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   11.8650   -3.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   10.2212   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   11.3343   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   15.6006   -4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   13.9885   -5.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   15.6464   -7.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   16.9256   -7.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   18.1072   -6.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   17.9670   -6.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   19.0174   -7.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   16.7814   -8.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   17.1459   -8.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   14.8383   -7.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   15.3468   -6.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   16.0694   -6.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   16.8105   -3.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   15.9459   -3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   17.6820   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   16.6244   -4.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   17.2460   -4.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   20.5235   -6.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   20.2306   -7.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   19.3022   -8.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   20.8940   -8.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   21.4391   -6.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (394) 
44

>  <CG3:LigDesolv>  (394) 
4.446289

>  <CG3:Clash>  (394) 
0.632604

>  <Binding Affinity Score>  (394) 
-19.07

>  <CG4:HB>  (394) 
-2.284574

>  <FredScore>  (394) 
-5.144643

>  <CG3:Steric>  (394) 
-6.754345

>  <CG3:LigDesolvHB>  (394) 
-3.201335

>  <ID>  (394) 
10

>  <Unaligned Pharm. Score>  (394) 
-1.0

>  <CG3:ProDesolv>  (394) 
2.016719

>  <IC50>  (394) 
1001

>  <COVALENT_DIST>  (394) 
1.97

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6882   21.3751   -5.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   20.1797   -5.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   19.5697   -5.8629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   18.1097   -5.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   17.8485   -5.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   16.4396   -5.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   15.8440   -4.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   16.5651   -4.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   15.9362   -3.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   14.6584   -3.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   13.9959   -3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   12.6832   -3.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   12.3431   -3.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   13.4541   -4.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   14.5071   -4.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   13.4936   -5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   11.3422   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   12.0620   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   16.5414   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   15.8637   -6.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   18.6595   -6.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   20.1424   -6.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   20.4058   -6.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   20.1915   -7.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   21.4680   -6.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   20.7111   -6.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   20.5033   -5.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   18.5035   -5.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   18.3385   -7.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   18.1408   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   17.4769   -7.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   16.4052   -7.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   17.6661   -7.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   17.9114   -7.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   17.6472   -5.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   19.3365   -4.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   19.6609   -4.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   20.5309   -5.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892   19.0809   -4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   18.4769   -4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (395) 
45

>  <CG3:LigDesolv>  (395) 
3.989461

>  <CG3:Clash>  (395) 
0.571407

>  <Binding Affinity Score>  (395) 
-23.97

>  <CG4:HB>  (395) 
-2.479965

>  <FredScore>  (395) 
-5.086516

>  <CG3:Steric>  (395) 
-7.033296

>  <CG3:LigDesolvHB>  (395) 
-2.88333

>  <ID>  (395) 
10

>  <Unaligned Pharm. Score>  (395) 
36.79

>  <CG3:ProDesolv>  (395) 
2.749206

>  <IC50>  (395) 
1001

>  <COVALENT_DIST>  (395) 
6.1

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.0303   20.8424   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   21.0666   -2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   20.1884   -3.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   18.7152   -3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   17.9899   -4.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   16.5646   -4.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   15.7030   -3.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   16.1873   -3.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   15.3036   -2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   13.9716   -2.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   13.5521   -3.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   12.2568   -3.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   12.1973   -3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   13.4733   -4.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   14.3390   -3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   13.7432   -4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   11.2538   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   11.4673   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   15.7233   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   16.1835   -4.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   18.5382   -5.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   20.0413   -5.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   20.7618   -4.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   20.6970   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   21.8259   -4.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   20.4378   -6.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   20.2418   -6.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   18.0500   -6.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   18.3340   -5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   18.1352   -4.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   18.3612   -2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   17.2878   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   18.8736   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   18.6715   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   18.3879   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   22.3564   -3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   22.3495   -4.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   21.4082   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   23.2637   -4.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   23.2744   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (396) 
46

>  <CG3:LigDesolv>  (396) 
4.405208

>  <CG3:Clash>  (396) 
0.514411

>  <Binding Affinity Score>  (396) 
-18.97

>  <CG4:HB>  (396) 
-2.222809

>  <FredScore>  (396) 
-4.690817

>  <CG3:Steric>  (396) 
-8.167

>  <CG3:LigDesolvHB>  (396) 
-2.250694

>  <ID>  (396) 
10

>  <Unaligned Pharm. Score>  (396) 
37.48

>  <CG3:ProDesolv>  (396) 
3.030068

>  <IC50>  (396) 
1001

>  <COVALENT_DIST>  (396) 
4.83

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3311   20.2807   -2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   20.5172   -4.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   19.5922   -4.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   18.2023   -4.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   17.2168   -5.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   15.8447   -5.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   15.1513   -4.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   15.7594   -4.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   15.0381   -3.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   13.7646   -3.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   13.2165   -3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   11.9385   -3.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   11.7218   -3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   12.8778   -4.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   13.8312   -4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   13.0118   -4.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   10.7656   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   11.2606   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   15.5539   -3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   15.3733   -5.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   17.4910   -6.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   18.9789   -7.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   19.8904   -6.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   20.9378   -6.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   19.8344   -6.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   19.2133   -6.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   19.2023   -8.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   17.0816   -7.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   16.9544   -6.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   17.3308   -6.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   18.0831   -3.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   17.0649   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   18.7668   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   18.3334   -4.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   17.9424   -3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   21.8700   -4.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   22.9076   -3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   22.7519   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   23.9237   -4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   21.9852   -5.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (397) 
47

>  <CG3:LigDesolv>  (397) 
4.595399

>  <CG3:Clash>  (397) 
0.470416

>  <Binding Affinity Score>  (397) 
-20.71

>  <CG4:HB>  (397) 
-2.118292

>  <FredScore>  (397) 
-4.402488

>  <CG3:Steric>  (397) 
-8.103497

>  <CG3:LigDesolvHB>  (397) 
-1.873854

>  <ID>  (397) 
10

>  <Unaligned Pharm. Score>  (397) 
37.91

>  <CG3:ProDesolv>  (397) 
2.62734

>  <IC50>  (397) 
1001

>  <COVALENT_DIST>  (397) 
3.97

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7612   21.0090   -3.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   19.8765   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   18.8361   -4.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   17.4306   -4.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   16.8782   -5.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   15.4736   -5.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   14.9746   -5.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   15.7448   -4.8882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   15.2102   -4.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   13.9866   -3.5781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   13.2715   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   11.9925   -3.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   11.5792   -3.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   12.6080   -4.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   13.6856   -4.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   12.5779   -5.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   10.5909   -3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   11.4398   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   15.8527   -3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   14.8259   -6.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   17.0837   -6.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   18.5580   -6.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   19.1023   -5.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   18.6369   -5.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   20.1763   -5.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   18.6889   -7.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   19.1371   -7.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   16.7495   -7.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   16.4906   -6.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   17.4152   -6.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   16.5878   -3.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   15.5716   -3.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   17.0178   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   16.5773   -4.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   17.4160   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   19.6056   -2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   19.2279   -3.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   19.1237   -4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   19.0149   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   19.7201   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (398) 
48

>  <CG3:LigDesolv>  (398) 
3.986853

>  <CG3:Clash>  (398) 
0.869681

>  <Binding Affinity Score>  (398) 
-24.01

>  <CG4:HB>  (398) 
-2.589643

>  <FredScore>  (398) 
-4.361033

>  <CG3:Steric>  (398) 
-5.403989

>  <CG3:LigDesolvHB>  (398) 
-3.17332

>  <ID>  (398) 
10

>  <Unaligned Pharm. Score>  (398) 
37.53

>  <CG3:ProDesolv>  (398) 
1.949384

>  <IC50>  (398) 
1001

>  <COVALENT_DIST>  (398) 
5.69

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0430   22.1762   -3.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   20.9521   -3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   20.0878   -4.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   18.6024   -4.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   18.0192   -5.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   16.5730   -5.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   15.7630   -5.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   16.1766   -4.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   15.3479   -4.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   14.1345   -3.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   13.7805   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   12.6080   -3.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   12.5847   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   13.7590   -4.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   14.5236   -4.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   14.0285   -4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   11.7357   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   11.8744   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   15.7085   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   16.1363   -6.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   18.5692   -6.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   20.0920   -6.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   20.6714   -5.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   20.4774   -5.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   21.7594   -5.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   20.4813   -7.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   20.4224   -7.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   18.1902   -7.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   18.2439   -6.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   18.2927   -5.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   18.0604   -3.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   16.9778   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   18.4825   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   18.3370   -4.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   18.3037   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   20.3628   -2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   20.9735   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   21.8870   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   20.5893   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   19.4507   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (399) 
49

>  <CG3:LigDesolv>  (399) 
3.955714

>  <CG3:Clash>  (399) 
0.800335

>  <Binding Affinity Score>  (399) 
-22.69

>  <CG4:HB>  (399) 
-2.437479

>  <FredScore>  (399) 
-3.072139

>  <CG3:Steric>  (399) 
-4.798896

>  <CG3:LigDesolvHB>  (399) 
-3.159159

>  <ID>  (399) 
10

>  <Unaligned Pharm. Score>  (399) 
36.67

>  <CG3:ProDesolv>  (399) 
2.567348

>  <IC50>  (399) 
1001

>  <COVALENT_DIST>  (399) 
6.7

$$$$
10
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6830   19.2217   -2.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   19.3553   -3.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   18.4176   -5.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   17.0621   -4.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   16.7476   -6.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   15.3851   -6.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   14.9755   -5.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   15.8468   -4.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   15.3968   -4.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   14.1713   -3.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   13.3537   -3.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   12.0456   -3.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   11.5211   -4.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   12.5075   -4.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   13.6735   -4.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   12.3918   -5.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   10.4939   -3.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   11.5450   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   16.1192   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   14.6990   -6.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   16.9908   -7.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   18.4183   -7.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   18.7271   -6.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418   18.1325   -6.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   19.7782   -6.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   18.5661   -8.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   19.1243   -7.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   16.8315   -8.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   16.2872   -7.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   17.4095   -6.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   16.0279   -4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   15.0461   -4.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   16.2984   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   16.0068   -5.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   17.0524   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   20.6000   -4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   21.7698   -4.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   21.7974   -3.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   22.7168   -4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   20.5318   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 30  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (400) 
50

>  <CG3:LigDesolv>  (400) 
4.314818

>  <CG3:Clash>  (400) 
0.847712

>  <Binding Affinity Score>  (400) 
-14.22

>  <CG4:HB>  (400) 
-2.036429

>  <FredScore>  (400) 
-2.155643

>  <CG3:Steric>  (400) 
-5.12646

>  <CG3:LigDesolvHB>  (400) 
-2.125843

>  <ID>  (400) 
10

>  <Unaligned Pharm. Score>  (400) 
37.46

>  <CG3:ProDesolv>  (400) 
1.97056

>  <IC50>  (400) 
1001

>  <COVALENT_DIST>  (400) 
4.92

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7312   21.2770   -4.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   20.1815   -5.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   19.1474   -5.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   19.3505   -5.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   18.8018   -4.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   17.3270   -4.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   17.0969   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   15.6755   -4.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   15.1411   -3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   15.9637   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   15.3905   -3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   14.0812   -3.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   13.3174   -3.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   11.9494   -3.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   11.5083   -3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   12.6102   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   13.7619   -3.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   12.5792   -4.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   10.4512   -4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   11.3569   -3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   16.0767   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   15.0478   -4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   17.7208   -5.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   17.1672   -6.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   17.6758   -5.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   17.5455   -3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   16.7098   -5.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   17.0009   -3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   19.3776   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   18.8904   -4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   20.7649   -6.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   21.0781   -7.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   20.7807   -6.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   21.4501   -5.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   18.6967   -6.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   19.9453   -5.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   20.5470   -4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   21.1970   -3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   20.4128   -4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   19.2906   -6.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (401) 
1

>  <CG3:LigDesolv>  (401) 
2.942043

>  <CG3:Clash>  (401) 
0.274175

>  <Binding Affinity Score>  (401) 
-21.44

>  <CG4:HB>  (401) 
-2.543608

>  <FredScore>  (401) 
-11.260159

>  <CG3:Steric>  (401) 
-10.974834

>  <CG3:LigDesolvHB>  (401) 
-3.316077

>  <ID>  (401) 
12

>  <Unaligned Pharm. Score>  (401) 
38.12

>  <CG3:ProDesolv>  (401) 
2.358142

>  <IC50>  (401) 
10001

>  <COVALENT_DIST>  (401) 
3.92

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2029   14.6794   -6.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   15.6670   -5.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   16.7491   -5.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   17.9401   -4.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   18.6038   -4.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   17.5490   -4.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   16.7528   -5.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   15.4011   -4.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   15.0670   -4.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   16.0303   -4.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   15.6508   -3.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   14.4174   -3.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   13.5069   -3.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   12.1666   -3.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   11.5433   -3.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   12.4983   -4.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   13.7468   -4.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   12.3080   -4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   10.4771   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   11.7084   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   16.4462   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   14.6705   -5.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   16.7331   -6.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   15.8948   -6.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   17.6312   -6.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   17.2178   -5.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   16.8784   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   18.0379   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   19.3035   -5.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   19.1628   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   18.9618   -5.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   18.5061   -5.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561   19.8181   -4.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   19.2927   -6.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244   17.6411   -3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7149   15.6972   -4.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733   15.0773   -5.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   14.5624   -6.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7406   15.0646   -4.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   16.2215   -4.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (402) 
2

>  <CG3:LigDesolv>  (402) 
3.745791

>  <CG3:Clash>  (402) 
0.343566

>  <Binding Affinity Score>  (402) 
-21.86

>  <CG4:HB>  (402) 
-2.192894

>  <FredScore>  (402) 
-10.921772

>  <CG3:Steric>  (402) 
-11.141835

>  <CG3:LigDesolvHB>  (402) 
-3.140373

>  <ID>  (402) 
12

>  <Unaligned Pharm. Score>  (402) 
37.52

>  <CG3:ProDesolv>  (402) 
1.463974

>  <IC50>  (402) 
10001

>  <COVALENT_DIST>  (402) 
9.82

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2742   14.6318   -6.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174   15.6054   -5.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   16.6905   -5.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   17.8648   -4.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   18.5297   -4.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   17.4781   -4.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   16.7064   -5.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   15.3513   -5.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   15.0171   -4.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   15.9837   -4.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   15.6040   -3.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   14.3675   -3.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   13.4539   -3.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   12.1100   -3.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   11.4842   -3.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   12.4412   -4.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   13.6935   -4.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   12.2497   -4.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   10.4150   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   11.6511   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   16.4020   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   14.6183   -5.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   16.6957   -6.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   15.8702   -7.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   17.6048   -7.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   17.1860   -5.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   16.7914   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   17.9673   -3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   19.2449   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   19.0715   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   18.8927   -5.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   18.4349   -5.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781   19.7364   -4.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124   19.2429   -6.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   17.5466   -3.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   15.6141   -5.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554   14.9963   -5.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   14.4987   -6.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   14.9684   -5.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   16.1214   -4.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (403) 
3

>  <CG3:LigDesolv>  (403) 
3.821071

>  <CG3:Clash>  (403) 
0.32384

>  <Binding Affinity Score>  (403) 
-21.57

>  <CG4:HB>  (403) 
-2.079101

>  <FredScore>  (403) 
-10.804992

>  <CG3:Steric>  (403) 
-11.259652

>  <CG3:LigDesolvHB>  (403) 
-3.136385

>  <ID>  (403) 
12

>  <Unaligned Pharm. Score>  (403) 
37.39

>  <CG3:ProDesolv>  (403) 
1.525236

>  <IC50>  (403) 
10001

>  <COVALENT_DIST>  (403) 
9.88

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5791   21.8087   -4.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   20.7132   -5.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   19.6791   -5.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   19.8822   -5.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   19.3335   -4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   17.8587   -4.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   17.6286   -4.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   16.2072   -4.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   15.6728   -3.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   16.4954   -3.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   15.9222   -2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   14.6128   -2.9396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   13.8491   -3.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   12.4811   -3.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   12.0400   -3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   13.1419   -4.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   14.2936   -3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   13.1109   -4.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   10.9829   -4.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   11.8886   -3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   16.6084   -2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   15.5795   -4.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   18.2525   -5.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   17.6989   -6.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   18.2075   -5.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   18.0772   -3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   17.2415   -5.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   17.5326   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   19.9093   -3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   19.4221   -4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   21.2966   -6.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   21.6098   -7.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   21.3124   -6.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   21.9818   -5.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   19.2284   -6.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   20.4770   -5.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   21.0787   -4.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   21.7287   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   20.9445   -4.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   19.8223   -6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (404) 
4

>  <CG3:LigDesolv>  (404) 
2.895971

>  <CG3:Clash>  (404) 
0.243336

>  <Binding Affinity Score>  (404) 
-21.57

>  <CG4:HB>  (404) 
-2.542266

>  <FredScore>  (404) 
-10.719163

>  <CG3:Steric>  (404) 
-10.60664

>  <CG3:LigDesolvHB>  (404) 
-3.274042

>  <ID>  (404) 
12

>  <Unaligned Pharm. Score>  (404) 
37.51

>  <CG3:ProDesolv>  (404) 
2.564478

>  <IC50>  (404) 
10001

>  <COVALENT_DIST>  (404) 
3.86

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.2419   15.9470   -4.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289   16.0279   -5.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   17.0615   -5.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   18.2122   -4.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   18.7928   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   17.6803   -3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   16.9446   -4.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   15.5598   -4.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   15.1453   -4.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   16.0565   -3.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   15.5992   -3.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   14.3312   -3.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   13.4754   -3.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   12.1192   -3.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   11.5656   -3.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   12.5821   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   13.7969   -3.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   12.4541   -4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   10.4991   -3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   11.6063   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   16.3543   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   14.8672   -4.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   17.0304   -5.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   16.2284   -6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   17.9598   -6.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   17.3990   -5.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   16.9800   -2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   18.1098   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   19.5184   -4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   19.3069   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   19.3093   -4.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256   18.9096   -5.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   20.1342   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   19.6698   -5.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   17.8858   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   14.9564   -6.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   13.6997   -5.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   13.4774   -4.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   12.8706   -6.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   15.2175   -7.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (405) 
5

>  <CG3:LigDesolv>  (405) 
3.397254

>  <CG3:Clash>  (405) 
0.466514

>  <Binding Affinity Score>  (405) 
-30.26

>  <CG4:HB>  (405) 
-2.43782

>  <FredScore>  (405) 
-10.695374

>  <CG3:Steric>  (405) 
-10.254156

>  <CG3:LigDesolvHB>  (405) 
-3.303339

>  <ID>  (405) 
12

>  <Unaligned Pharm. Score>  (405) 
37.71

>  <CG3:ProDesolv>  (405) 
1.436172

>  <IC50>  (405) 
10001

>  <COVALENT_DIST>  (405) 
8.91

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9570   14.2748   -6.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   15.2578   -5.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   16.3630   -5.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   17.5496   -4.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   18.2496   -4.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   17.2246   -4.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   16.4333   -5.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   15.0933   -5.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   14.7940   -4.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   15.7824   -4.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   15.4366   -3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   14.2157   -3.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   13.2791   -3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   11.9428   -3.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   11.2873   -3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   12.2172   -4.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   13.4833   -4.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   11.9990   -4.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   10.2189   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   11.5078   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   16.2514   -3.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   14.3443   -5.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   16.3793   -6.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   15.5420   -7.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   17.2763   -7.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   16.9200   -5.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   16.5480   -3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   17.7388   -3.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   18.9561   -5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   18.8062   -3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   18.5452   -5.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   18.0635   -5.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451   19.3986   -4.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   18.8864   -6.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541   17.2392   -3.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937   15.2557   -5.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5358   14.6063   -5.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352   14.0913   -6.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5018   14.5690   -5.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   15.7810   -4.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (406) 
6

>  <CG3:LigDesolv>  (406) 
3.88258

>  <CG3:Clash>  (406) 
0.439262

>  <Binding Affinity Score>  (406) 
-27.07

>  <CG4:HB>  (406) 
-2.346238

>  <FredScore>  (406) 
-10.682586

>  <CG3:Steric>  (406) 
-10.836217

>  <CG3:LigDesolvHB>  (406) 
-3.38926

>  <ID>  (406) 
12

>  <Unaligned Pharm. Score>  (406) 
-1.0

>  <CG3:ProDesolv>  (406) 
1.567287

>  <IC50>  (406) 
10001

>  <COVALENT_DIST>  (406) 
9.95

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.8824   16.2470   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   16.2262   -5.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   17.2140   -5.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   18.4299   -4.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   18.9567   -4.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   17.7986   -4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   16.9650   -5.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   15.5839   -5.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   15.1265   -4.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   15.9892   -4.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   15.4912   -3.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   14.2240   -3.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   13.4174   -3.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   12.0751   -3.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   11.5750   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   12.6119   -4.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   13.7843   -4.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   12.5249   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   10.5271   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   11.5372   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   16.2080   -3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   14.9275   -5.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   17.0601   -6.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   16.2109   -6.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   17.9453   -6.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   17.3336   -5.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   17.1704   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   18.1928   -3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   19.6114   -5.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   19.5384   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042   19.5324   -5.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   19.1763   -5.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   20.4062   -4.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   19.8041   -6.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   18.1937   -3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   15.0759   -6.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   13.8482   -6.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001   13.7062   -4.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   12.9649   -6.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   15.2578   -7.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (407) 
7

>  <CG3:LigDesolv>  (407) 
3.529316

>  <CG3:Clash>  (407) 
0.454961

>  <Binding Affinity Score>  (407) 
-31.4

>  <CG4:HB>  (407) 
-2.576465

>  <FredScore>  (407) 
-10.376095

>  <CG3:Steric>  (407) 
-9.83241

>  <CG3:LigDesolvHB>  (407) 
-3.522396

>  <ID>  (407) 
12

>  <Unaligned Pharm. Score>  (407) 
-1.0

>  <CG3:ProDesolv>  (407) 
1.570899

>  <IC50>  (407) 
10001

>  <COVALENT_DIST>  (407) 
8.68

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3749   19.8476   -6.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   18.7722   -6.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   18.4685   -5.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   19.5420   -4.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   19.0686   -3.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   17.5858   -3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   17.0289   -4.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   15.6332   -4.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   15.2054   -4.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   16.1147   -3.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   15.6440   -3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   14.3639   -3.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   13.5107   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   12.1445   -3.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   11.5972   -4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   12.6281   -4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   13.8453   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   12.5079   -4.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   10.5244   -4.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   11.6210   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   16.3979   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   14.9417   -4.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   17.1687   -5.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   16.3221   -5.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   17.0598   -6.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   17.5753   -5.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   17.0266   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   17.4612   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   19.6734   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   19.2922   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   20.2875   -5.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   20.6707   -6.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   21.1166   -5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   19.6078   -5.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   20.2949   -4.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   17.7258   -7.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   17.2742   -7.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1488   17.6732   -6.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9042   16.5080   -8.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   17.3524   -8.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (408) 
8

>  <CG3:LigDesolv>  (408) 
2.936598

>  <CG3:Clash>  (408) 
0.308416

>  <Binding Affinity Score>  (408) 
-23.25

>  <CG4:HB>  (408) 
-2.387603

>  <FredScore>  (408) 
-10.301383

>  <CG3:Steric>  (408) 
-9.760508

>  <CG3:LigDesolvHB>  (408) 
-3.254257

>  <ID>  (408) 
12

>  <Unaligned Pharm. Score>  (408) 
37.97

>  <CG3:ProDesolv>  (408) 
1.85597

>  <IC50>  (408) 
10001

>  <COVALENT_DIST>  (408) 
7.0

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.6181   17.8863   -7.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   18.3440   -6.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   18.1563   -5.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   18.1729   -5.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   17.0554   -4.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   16.9922   -3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   16.9638   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   15.6972   -3.9177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   15.1904   -3.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   16.0373   -3.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   15.4905   -3.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   14.1871   -3.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   13.3984   -3.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   12.0289   -3.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   11.5589   -3.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   12.6435   -3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   13.8143   -3.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   12.5887   -3.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   10.4961   -3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   11.4540   -3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   16.1958   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   15.1621   -4.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   18.1111   -4.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   18.0670   -4.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   19.0679   -3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   17.0570   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   16.1174   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   17.8690   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   17.1762   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   16.0939   -5.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   19.5538   -5.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   20.3018   -5.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626   19.5497   -5.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   19.7979   -4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   17.9807   -6.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   19.1414   -6.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   19.3332   -7.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   18.9068   -8.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   19.9095   -7.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   19.5501   -5.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (409) 
9

>  <CG3:LigDesolv>  (409) 
3.499438

>  <CG3:Clash>  (409) 
0.459715

>  <Binding Affinity Score>  (409) 
-26.41

>  <CG4:HB>  (409) 
-2.522747

>  <FredScore>  (409) 
-10.2878

>  <CG3:Steric>  (409) 
-10.31011

>  <CG3:LigDesolvHB>  (409) 
-3.310278

>  <ID>  (409) 
12

>  <Unaligned Pharm. Score>  (409) 
-1.0

>  <CG3:ProDesolv>  (409) 
1.896183

>  <IC50>  (409) 
10001

>  <COVALENT_DIST>  (409) 
2.95

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7379   15.4428   -7.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   15.9758   -6.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   16.8175   -5.9827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   17.5281   -4.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   17.5017   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   17.9018   -4.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   17.1171   -5.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   15.7306   -5.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   15.2870   -4.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   16.1698   -4.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   15.6847   -3.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   14.4133   -3.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   13.5866   -3.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   12.2351   -3.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   11.7143   -3.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   12.7472   -4.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   13.9385   -4.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   12.6453   -4.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   10.6565   -3.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   11.7044   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   16.4175   -3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   15.0592   -5.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   17.1987   -6.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   16.6181   -7.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   18.2329   -6.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   17.5354   -5.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   17.7666   -3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   18.9730   -4.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   18.1571   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   16.4870   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   18.9511   -5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   18.9151   -5.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   19.4375   -4.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   19.5187   -5.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   17.0053   -4.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408   15.7075   -5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   14.4487   -5.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   13.6419   -5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491   14.1890   -5.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   16.5386   -5.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (410) 
10

>  <CG3:LigDesolv>  (410) 
3.889195

>  <CG3:Clash>  (410) 
0.423252

>  <Binding Affinity Score>  (410) 
-28.13

>  <CG4:HB>  (410) 
-2.421141

>  <FredScore>  (410) 
-10.201325

>  <CG3:Steric>  (410) 
-10.25036

>  <CG3:LigDesolvHB>  (410) 
-3.446253

>  <ID>  (410) 
12

>  <Unaligned Pharm. Score>  (410) 
37.72

>  <CG3:ProDesolv>  (410) 
1.603981

>  <IC50>  (410) 
10001

>  <COVALENT_DIST>  (410) 
9.29

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.9858   16.3222   -5.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   16.3014   -5.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   17.2891   -5.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   18.5050   -4.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   19.0318   -4.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   17.8737   -4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   17.0401   -5.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   15.6590   -5.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   15.2016   -4.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   16.0643   -4.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   15.5663   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   14.2991   -3.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   13.4925   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   12.1503   -3.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   11.6501   -3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   12.6870   -4.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   13.8594   -4.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   12.6001   -4.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   10.6022   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   11.6123   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   16.2831   -3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   15.0026   -5.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   17.1353   -6.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   16.2860   -7.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   18.0204   -7.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   17.4087   -6.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   17.2456   -3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   18.2679   -3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   19.6866   -5.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   19.6136   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   19.6075   -5.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   19.2514   -5.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   20.4813   -4.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   19.8792   -6.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   18.2688   -3.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   15.1510   -6.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101   13.9233   -6.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   13.7813   -5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   13.0400   -6.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   15.3330   -7.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (411) 
11

>  <CG3:LigDesolv>  (411) 
3.50126

>  <CG3:Clash>  (411) 
0.429914

>  <Binding Affinity Score>  (411) 
-29.27

>  <CG4:HB>  (411) 
-2.499742

>  <FredScore>  (411) 
-10.058983

>  <CG3:Steric>  (411) 
-9.548481

>  <CG3:LigDesolvHB>  (411) 
-3.496324

>  <ID>  (411) 
12

>  <Unaligned Pharm. Score>  (411) 
37.57

>  <CG3:ProDesolv>  (411) 
1.554389

>  <IC50>  (411) 
10001

>  <COVALENT_DIST>  (411) 
8.64

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1127   19.7962   -6.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   18.6697   -6.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   18.3377   -5.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   19.4255   -4.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   19.0485   -3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   17.5546   -3.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   16.8236   -4.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   15.4197   -4.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   14.9215   -4.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   15.7653   -3.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   15.2273   -3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   13.9357   -3.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   13.1496   -3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   11.7912   -3.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   11.3205   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   12.3932   -3.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   13.5573   -3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   12.3350   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   10.2657   -3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   11.2239   -3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   15.9298   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   14.7768   -4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   16.9768   -5.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   16.2207   -5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   16.7243   -6.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   17.2389   -5.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   17.1290   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   17.4202   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   19.5914   -3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   19.4257   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   19.9732   -5.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   20.2994   -6.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   20.8167   -5.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   19.1947   -6.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   20.2702   -4.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   17.5889   -6.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   17.2823   -6.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   17.8217   -5.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1274   16.4998   -7.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   17.0736   -7.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (412) 
12

>  <CG3:LigDesolv>  (412) 
2.883286

>  <CG3:Clash>  (412) 
0.410278

>  <Binding Affinity Score>  (412) 
-23.64

>  <CG4:HB>  (412) 
-2.513681

>  <FredScore>  (412) 
-10.037676

>  <CG3:Steric>  (412) 
-9.140102

>  <CG3:LigDesolvHB>  (412) 
-3.470858

>  <ID>  (412) 
12

>  <Unaligned Pharm. Score>  (412) 
-1.0

>  <CG3:ProDesolv>  (412) 
1.793401

>  <IC50>  (412) 
10001

>  <COVALENT_DIST>  (412) 
7.17

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4859   15.1378   -7.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   15.7241   -6.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255   16.6089   -5.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   17.3757   -4.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   17.4187   -3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   17.8087   -4.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   16.9656   -5.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   15.6017   -5.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   15.2034   -4.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   16.1116   -4.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   15.6707   -3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   14.4223   -3.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   13.5685   -3.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   12.2301   -3.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   11.6731   -3.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   12.6690   -4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   13.8746   -4.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   12.5335   -4.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   10.6189   -3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   11.7310   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   16.4229   -3.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   14.9118   -5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   16.9788   -6.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   16.3573   -7.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   17.9922   -6.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   17.3739   -6.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   17.7236   -3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   18.8662   -4.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   18.1126   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   16.4275   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   18.7741   -5.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   18.6907   -5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   19.3021   -4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   19.3301   -5.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   16.8639   -4.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040   15.4749   -5.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   14.2301   -5.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   13.4206   -5.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962   13.9848   -4.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   16.3081   -5.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (413) 
13

>  <CG3:LigDesolv>  (413) 
3.97996

>  <CG3:Clash>  (413) 
0.480223

>  <Binding Affinity Score>  (413) 
-30.22

>  <CG4:HB>  (413) 
-2.548987

>  <FredScore>  (413) 
-9.867407

>  <CG3:Steric>  (413) 
-10.208608

>  <CG3:LigDesolvHB>  (413) 
-3.310116

>  <ID>  (413) 
12

>  <Unaligned Pharm. Score>  (413) 
37.39

>  <CG3:ProDesolv>  (413) 
1.74012

>  <IC50>  (413) 
10001

>  <COVALENT_DIST>  (413) 
9.33

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7382   18.4672   -7.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   18.7910   -6.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   18.5694   -5.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   18.7357   -5.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   17.6113   -4.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   17.3656   -3.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   17.1891   -3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   15.9352   -3.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   15.2879   -3.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   16.0082   -3.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   15.3268   -3.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   13.9960   -3.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   13.3372   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   11.9783   -3.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   11.6578   -3.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   12.8288   -4.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   13.8989   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   12.8963   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   10.6266   -4.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   11.3147   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   15.9328   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   15.5183   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   18.3464   -3.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   18.1977   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   19.2757   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   17.1538   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   16.4902   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   18.2167   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   17.8321   -4.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   16.6861   -5.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   20.1260   -5.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   20.8867   -5.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   20.2361   -5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   20.2498   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   18.6675   -6.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   19.4544   -6.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   19.6760   -7.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   19.3706   -8.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   20.1589   -7.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   19.7441   -5.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (414) 
14

>  <CG3:LigDesolv>  (414) 
3.622833

>  <CG3:Clash>  (414) 
0.484212

>  <Binding Affinity Score>  (414) 
-22.86

>  <CG4:HB>  (414) 
-2.595845

>  <FredScore>  (414) 
-9.841608

>  <CG3:Steric>  (414) 
-10.346476

>  <CG3:LigDesolvHB>  (414) 
-3.162825

>  <ID>  (414) 
12

>  <Unaligned Pharm. Score>  (414) 
-1.0

>  <CG3:ProDesolv>  (414) 
2.156492

>  <IC50>  (414) 
10001

>  <COVALENT_DIST>  (414) 
3.24

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5820   16.4088   -5.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   16.4819   -6.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   17.4611   -5.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   18.5537   -4.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   19.0462   -4.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   17.8828   -3.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   17.2280   -5.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   15.8155   -5.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   15.3208   -4.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   16.1750   -4.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   15.6401   -3.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   14.3424   -3.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   13.5461   -3.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   12.1796   -3.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   11.6995   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   12.7744   -4.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   13.9496   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   12.7103   -5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   10.6373   -4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   11.6131   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   16.3510   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   15.1647   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   17.4271   -6.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   16.6748   -7.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   18.3896   -6.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   17.6775   -5.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   17.1468   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   18.2487   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   19.8032   -4.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   19.5009   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   19.7255   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   19.3843   -5.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910   20.5057   -4.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   20.1256   -6.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   18.1899   -4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   15.4627   -7.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   14.1770   -6.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   13.8937   -5.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   13.3835   -7.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   15.7845   -8.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (415) 
15

>  <CG3:LigDesolv>  (415) 
3.629384

>  <CG3:Clash>  (415) 
0.421882

>  <Binding Affinity Score>  (415) 
-28.69

>  <CG4:HB>  (415) 
-2.611873

>  <FredScore>  (415) 
-9.827049

>  <CG3:Steric>  (415) 
-9.768109

>  <CG3:LigDesolvHB>  (415) 
-3.329823

>  <ID>  (415) 
12

>  <Unaligned Pharm. Score>  (415) 
37.6

>  <CG3:ProDesolv>  (415) 
1.831489

>  <IC50>  (415) 
10001

>  <COVALENT_DIST>  (415) 
8.0

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4249   14.5409   -7.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   15.1287   -7.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   16.1609   -6.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   16.7157   -6.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   16.9432   -4.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   17.6873   -3.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   17.0500   -4.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   15.7644   -3.8252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   15.1437   -3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   15.8918   -3.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   15.2358   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   13.9066   -3.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   13.2195   -3.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   11.8545   -3.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   11.5027   -3.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   12.6595   -3.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   13.7532   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   12.7023   -3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   10.4621   -3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   11.2070   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   15.8638   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   15.3047   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   16.8726   -5.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   16.3984   -6.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   17.8569   -6.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   17.6958   -4.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   17.7305   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   18.7278   -4.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   17.4912   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   15.9679   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   17.9824   -6.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   17.7577   -7.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   18.3473   -6.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   18.7484   -6.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   15.9823   -6.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   14.7037   -7.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   15.5964   -8.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   16.6150   -8.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   15.3441   -9.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   13.6790   -7.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (416) 
16

>  <CG3:LigDesolv>  (416) 
4.009138

>  <CG3:Clash>  (416) 
0.465927

>  <Binding Affinity Score>  (416) 
-22.77

>  <CG4:HB>  (416) 
-2.450847

>  <FredScore>  (416) 
-9.770964

>  <CG3:Steric>  (416) 
-10.672591

>  <CG3:LigDesolvHB>  (416) 
-3.023122

>  <ID>  (416) 
12

>  <Unaligned Pharm. Score>  (416) 
-1.0

>  <CG3:ProDesolv>  (416) 
1.900531

>  <IC50>  (416) 
10001

>  <COVALENT_DIST>  (416) 
6.84

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4821   16.0078   -6.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   16.3799   -6.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   17.0708   -5.7716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   17.5476   -4.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   17.2994   -3.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   17.7662   -3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   17.2238   -4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   15.7937   -4.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   15.2285   -4.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   16.0261   -3.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   15.4233   -3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   14.1055   -3.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   13.3677   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   11.9990   -3.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   11.5886   -4.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   12.7109   -4.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   13.8438   -4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   12.7057   -5.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   10.5360   -4.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   11.3867   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   16.0901   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   15.1845   -5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   17.5218   -6.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   17.1117   -7.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   18.6055   -6.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   17.6951   -5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   17.4726   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   18.8628   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   17.7916   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   16.2240   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   19.0142   -4.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   19.1291   -5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   19.3280   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   19.6348   -4.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   16.9722   -4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   16.0651   -7.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   14.9677   -8.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   14.3230   -8.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   14.6839   -9.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   16.7322   -8.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (417) 
17

>  <CG3:LigDesolv>  (417) 
3.482995

>  <CG3:Clash>  (417) 
0.461803

>  <Binding Affinity Score>  (417) 
-28.81

>  <CG4:HB>  (417) 
-2.457984

>  <FredScore>  (417) 
-9.74102

>  <CG3:Steric>  (417) 
-10.30419

>  <CG3:LigDesolvHB>  (417) 
-2.909779

>  <ID>  (417) 
12

>  <Unaligned Pharm. Score>  (417) 
37.92

>  <CG3:ProDesolv>  (417) 
1.986135

>  <IC50>  (417) 
10001

>  <COVALENT_DIST>  (417) 
7.37

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.8150   15.1785   -7.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   15.7663   -7.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   16.7985   -6.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   17.3533   -5.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518   17.5808   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   18.3249   -3.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   17.6876   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   16.4020   -3.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   15.7813   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   16.5294   -3.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   15.8734   -3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   14.5442   -3.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   13.8571   -3.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   12.4920   -3.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   12.1403   -3.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   13.2971   -3.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   14.3908   -3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   13.3399   -3.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   11.0996   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   11.8446   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   16.5014   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   15.9423   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   17.5101   -5.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   17.0359   -5.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   18.4945   -6.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   18.3334   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   18.3681   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   19.3654   -4.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   18.1288   -3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   16.6055   -3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   18.6200   -6.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   18.3953   -7.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341   18.9849   -6.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   19.3860   -6.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   16.6199   -5.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   15.3413   -7.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   16.2340   -8.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   17.2526   -8.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   15.9817   -8.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   14.3165   -7.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (418) 
18

>  <CG3:LigDesolv>  (418) 
4.05325

>  <CG3:Clash>  (418) 
0.38926

>  <Binding Affinity Score>  (418) 
-20.31

>  <CG4:HB>  (418) 
-2.326701

>  <FredScore>  (418) 
-9.708135

>  <CG3:Steric>  (418) 
-10.069149

>  <CG3:LigDesolvHB>  (418) 
-3.384795

>  <ID>  (418) 
12

>  <Unaligned Pharm. Score>  (418) 
36.88

>  <CG3:ProDesolv>  (418) 
1.63

>  <IC50>  (418) 
10001

>  <COVALENT_DIST>  (418) 
6.22

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6985   15.6859   -5.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101   15.9516   -6.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   16.7923   -5.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   17.5589   -4.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   17.5445   -3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   17.8888   -3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   17.0482   -5.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   15.6694   -4.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   15.2174   -4.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   16.0839   -4.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   15.5911   -3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   14.3261   -3.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   13.5155   -3.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   12.1741   -3.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   11.6691   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   12.7019   -3.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   13.8769   -3.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   12.6107   -4.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   10.6210   -3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   11.6398   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   16.3109   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   15.0102   -4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   17.1189   -6.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   16.4989   -7.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   18.1413   -6.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   17.4267   -5.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   17.7635   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   18.9502   -4.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   18.2376   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   16.5448   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   18.9803   -4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   18.9385   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   19.5091   -3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   19.5103   -5.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   17.0747   -3.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   15.3296   -7.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   14.1369   -7.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   13.6395   -7.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   13.6299   -8.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   15.8565   -8.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (419) 
19

>  <CG3:LigDesolv>  (419) 
3.658018

>  <CG3:Clash>  (419) 
0.530283

>  <Binding Affinity Score>  (419) 
-31.28

>  <CG4:HB>  (419) 
-2.589767

>  <FredScore>  (419) 
-9.700301

>  <CG3:Steric>  (419) 
-9.737638

>  <CG3:LigDesolvHB>  (419) 
-3.31246

>  <ID>  (419) 
12

>  <Unaligned Pharm. Score>  (419) 
-1.0

>  <CG3:ProDesolv>  (419) 
1.751262

>  <IC50>  (419) 
10001

>  <COVALENT_DIST>  (419) 
8.31

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5901   17.8314   -8.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   18.2891   -7.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   18.1014   -5.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   18.1180   -5.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   17.0004   -5.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   16.9373   -3.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   16.9089   -3.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   15.6423   -4.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   15.1355   -4.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   15.9824   -3.8262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   15.4356   -3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   14.1322   -3.5672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   13.3435   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   11.9740   -3.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   11.5040   -3.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   12.5886   -4.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   13.7594   -3.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   12.5338   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   10.4412   -3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   11.3991   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   16.1409   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   15.1071   -4.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   18.0562   -4.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   18.0121   -4.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   19.0130   -4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   17.0021   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   16.0625   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   17.8141   -3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   17.1213   -4.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   16.0390   -5.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   19.4989   -5.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   20.2469   -6.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   19.4948   -5.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   19.7430   -4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   17.9258   -6.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   19.0865   -7.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   19.2783   -8.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   18.8519   -9.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   19.8546   -8.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   19.4951   -6.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (420) 
20

>  <CG3:LigDesolv>  (420) 
3.464634

>  <CG3:Clash>  (420) 
0.441735

>  <Binding Affinity Score>  (420) 
-24.25

>  <CG4:HB>  (420) 
-2.406216

>  <FredScore>  (420) 
-9.646966

>  <CG3:Steric>  (420) 
-10.225705

>  <CG3:LigDesolvHB>  (420) 
-2.849817

>  <ID>  (420) 
12

>  <Unaligned Pharm. Score>  (420) 
-1.0

>  <CG3:ProDesolv>  (420) 
1.928403

>  <IC50>  (420) 
10001

>  <COVALENT_DIST>  (420) 
2.95

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2555   19.2417   -7.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   19.4851   -7.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   18.5998   -6.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   19.0074   -5.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   17.7956   -5.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   16.7478   -4.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   16.7243   -4.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   15.3763   -4.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   15.0873   -4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   16.0944   -3.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   15.7581   -3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   14.5305   -3.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   13.5752   -3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   12.2279   -3.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   11.5541   -3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   12.4833   -3.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   13.7680   -3.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   12.2525   -4.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   10.4747   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   11.7975   -2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   16.5879   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   14.6131   -4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   17.2474   -6.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   16.5251   -6.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   17.3148   -5.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   17.3549   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   15.7529   -4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   16.9505   -3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856   18.1191   -5.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   17.3221   -6.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   19.8910   -4.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   20.7684   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   20.2059   -4.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   19.3307   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   19.6243   -6.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   20.8127   -7.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   21.9037   -7.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   21.8088   -6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   22.9048   -7.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   20.8666   -7.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (421) 
21

>  <CG3:LigDesolv>  (421) 
3.797872

>  <CG3:Clash>  (421) 
0.303474

>  <Binding Affinity Score>  (421) 
-19.68

>  <CG4:HB>  (421) 
-2.273636

>  <FredScore>  (421) 
-9.510357

>  <CG3:Steric>  (421) 
-10.452374

>  <CG3:LigDesolvHB>  (421) 
-2.776778

>  <ID>  (421) 
12

>  <Unaligned Pharm. Score>  (421) 
37.23

>  <CG3:ProDesolv>  (421) 
1.891088

>  <IC50>  (421) 
10001

>  <COVALENT_DIST>  (421) 
1.43

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1369   16.2197   -6.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   17.0769   -5.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   17.9660   -5.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   18.9927   -4.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   19.3524   -3.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   18.1191   -3.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   17.5477   -4.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   16.1105   -4.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   15.5036   -4.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   16.2642   -3.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   15.6214   -3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   14.2950   -3.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   13.5951   -3.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   12.2290   -3.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   11.8626   -4.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   13.0108   -4.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   14.1144   -4.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   13.0417   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   10.8188   -4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   11.5903   -3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   16.2592   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   15.5287   -5.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   17.8950   -6.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   17.1998   -6.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   18.8814   -6.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   17.9640   -5.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   17.3616   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   18.3901   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   20.1254   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   19.7450   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   20.2544   -4.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   20.0037   -5.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   20.9841   -4.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   20.6787   -5.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   18.6075   -3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956   17.1582   -5.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   16.8180   -6.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   16.4886   -7.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   16.8569   -5.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   17.4917   -4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (422) 
22

>  <CG3:LigDesolv>  (422) 
3.564627

>  <CG3:Clash>  (422) 
0.421686

>  <Binding Affinity Score>  (422) 
-27.95

>  <CG4:HB>  (422) 
-2.606862

>  <FredScore>  (422) 
-9.501789

>  <CG3:Steric>  (422) 
-9.322626

>  <CG3:LigDesolvHB>  (422) 
-3.32406

>  <ID>  (422) 
12

>  <Unaligned Pharm. Score>  (422) 
37.98

>  <CG3:ProDesolv>  (422) 
1.765446

>  <IC50>  (422) 
10001

>  <COVALENT_DIST>  (422) 
7.91

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3846   17.3011   -4.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   17.1505   -5.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   17.9859   -5.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   19.1683   -4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   19.4782   -4.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   18.1877   -3.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   17.3872   -5.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   15.9715   -4.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   15.3298   -4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   16.0331   -4.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   15.3582   -3.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   14.0490   -3.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   13.4063   -3.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   12.0710   -3.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   11.7618   -3.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   12.9159   -4.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   13.9640   -4.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   12.9869   -4.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   10.7495   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   11.4155   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   15.9502   -3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   15.4327   -4.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   17.6876   -6.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   16.8754   -6.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   18.5734   -6.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   17.6468   -5.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   17.5845   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   18.4294   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   20.1017   -4.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   20.0310   -3.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   20.3984   -5.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   20.1954   -5.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   21.2455   -4.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   20.6351   -6.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   18.9721   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   16.0079   -6.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   14.7715   -6.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   14.6168   -4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   13.8932   -6.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   16.2024   -7.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (423) 
23

>  <CG3:LigDesolv>  (423) 
4.142329

>  <CG3:Clash>  (423) 
0.452378

>  <Binding Affinity Score>  (423) 
-27.64

>  <CG4:HB>  (423) 
-2.662037

>  <FredScore>  (423) 
-9.340898

>  <CG3:Steric>  (423) 
-9.47575

>  <CG3:LigDesolvHB>  (423) 
-3.494881

>  <ID>  (423) 
12

>  <Unaligned Pharm. Score>  (423) 
38.03

>  <CG3:ProDesolv>  (423) 
1.697064

>  <IC50>  (423) 
10001

>  <COVALENT_DIST>  (423) 
7.77

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.8198   14.3849   -4.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529   14.6176   -5.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   15.7695   -5.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   16.8861   -4.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   17.6517   -3.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   16.6948   -3.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   15.9993   -4.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   14.6745   -4.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   14.4382   -4.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   15.4779   -3.9967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   15.1928   -3.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   13.9893   -3.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   12.9997   -3.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   11.6646   -3.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   10.9463   -3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   11.8342   -4.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   13.1390   -3.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   11.5632   -4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    9.8685   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   11.2704   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   16.0476   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   13.8876   -4.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   15.9150   -5.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   15.1267   -6.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   16.8429   -6.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   16.5718   -5.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   15.9562   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   17.2525   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   18.4194   -4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   18.1428   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167   17.8519   -4.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332   17.3185   -5.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   18.6534   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   18.2754   -5.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   16.4914   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   13.6053   -6.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   12.3723   -5.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   12.1259   -4.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   11.5866   -6.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   13.8893   -7.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (424) 
24

>  <CG3:LigDesolv>  (424) 
3.739931

>  <CG3:Clash>  (424) 
0.686554

>  <Binding Affinity Score>  (424) 
-20.62

>  <CG4:HB>  (424) 
-2.291003

>  <FredScore>  (424) 
-9.14147

>  <CG3:Steric>  (424) 
-9.37655

>  <CG3:LigDesolvHB>  (424) 
-3.345152

>  <ID>  (424) 
12

>  <Unaligned Pharm. Score>  (424) 
-1.0

>  <CG3:ProDesolv>  (424) 
1.44475

>  <IC50>  (424) 
10001

>  <COVALENT_DIST>  (424) 
10.3

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7400   18.6213   -8.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   19.3108   -7.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   18.8162   -5.8915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   19.7594   -4.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   19.0584   -3.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   17.8635   -3.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   17.1828   -4.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   15.7651   -4.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   15.2400   -3.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   16.0676   -3.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   15.5035   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   14.1992   -2.9893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   13.4302   -3.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   12.0652   -3.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   11.6169   -3.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   12.7109   -3.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   13.8652   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   12.6730   -4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   10.5609   -3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   11.4794   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   16.1935   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   15.1340   -4.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   17.3932   -5.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   16.8099   -5.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   16.9832   -6.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   17.5996   -5.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   17.1368   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   18.2014   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   19.7743   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   18.7139   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   20.5150   -5.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   21.0467   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   21.2284   -4.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   19.8105   -5.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   20.5193   -4.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   20.7676   -7.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   21.4613   -8.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   20.9566   -8.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   22.5322   -8.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   21.2352   -6.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (425) 
25

>  <CG3:LigDesolv>  (425) 
3.504935

>  <CG3:Clash>  (425) 
0.435737

>  <Binding Affinity Score>  (425) 
-21.85

>  <CG4:HB>  (425) 
-2.575464

>  <FredScore>  (425) 
-9.122302

>  <CG3:Steric>  (425) 
-8.993473

>  <CG3:LigDesolvHB>  (425) 
-3.372382

>  <ID>  (425) 
12

>  <Unaligned Pharm. Score>  (425) 
-1.0

>  <CG3:ProDesolv>  (425) 
1.878345

>  <IC50>  (425) 
10001

>  <COVALENT_DIST>  (425) 
2.98

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4854   16.1583   -6.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   16.7959   -6.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   17.2174   -5.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   17.0481   -3.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   16.5291   -2.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   17.3087   -2.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   17.4319   -4.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   16.1379   -4.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   15.5769   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   16.3780   -3.6895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   15.7793   -3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   14.4626   -3.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   13.7212   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   12.3526   -3.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   11.9379   -3.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   13.0574   -4.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   14.1929   -3.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   13.0486   -4.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   10.8847   -3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   11.7430   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   16.4488   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   15.6245   -5.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   17.9803   -5.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   18.0437   -6.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   19.0127   -4.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   18.1101   -3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   16.8328   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   18.3144   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   16.5534   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   15.4739   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   18.3384   -3.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8297   18.6331   -4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083   18.1753   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   19.1301   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892   16.2894   -3.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   17.1301   -7.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   17.8748   -8.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489   18.2245   -8.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   18.1530   -9.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   16.7625   -7.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (426) 
26

>  <CG3:LigDesolv>  (426) 
3.383888

>  <CG3:Clash>  (426) 
0.536131

>  <Binding Affinity Score>  (426) 
-28.45

>  <CG4:HB>  (426) 
-2.639033

>  <FredScore>  (426) 
-9.080221

>  <CG3:Steric>  (426) 
-8.914306

>  <CG3:LigDesolvHB>  (426) 
-3.464731

>  <ID>  (426) 
12

>  <Unaligned Pharm. Score>  (426) 
-1.0

>  <CG3:ProDesolv>  (426) 
2.017829

>  <IC50>  (426) 
10001

>  <COVALENT_DIST>  (426) 
5.8

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6414   20.8869   -5.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   19.7429   -5.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   19.3122   -4.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   20.3159   -4.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   19.8072   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   18.2926   -2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   17.6639   -4.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   16.2359   -4.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   15.6624   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   16.4506   -3.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   15.8399   -3.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   14.5221   -3.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   13.7937   -3.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   12.4277   -3.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   12.0277   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   13.1540   -3.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   14.2787   -3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   13.1567   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   10.9787   -3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   11.8105   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   16.4992   -3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   15.6338   -4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   17.9335   -5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   17.1857   -4.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   17.7574   -6.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   18.0876   -4.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   17.8544   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   18.0750   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   20.3003   -2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   20.1434   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   20.9012   -5.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   21.3185   -6.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   21.6854   -4.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   20.1179   -5.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   21.1678   -3.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743   18.7520   -6.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   18.4674   -5.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393   18.9592   -5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407   17.7498   -6.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   18.2823   -7.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (427) 
27

>  <CG3:LigDesolv>  (427) 
2.924676

>  <CG3:Clash>  (427) 
0.468206

>  <Binding Affinity Score>  (427) 
-23.24

>  <CG4:HB>  (427) 
-2.588228

>  <FredScore>  (427) 
-8.901891

>  <CG3:Steric>  (427) 
-8.350598

>  <CG3:LigDesolvHB>  (427) 
-3.279533

>  <ID>  (427) 
12

>  <Unaligned Pharm. Score>  (427) 
37.25

>  <CG3:ProDesolv>  (427) 
1.923586

>  <IC50>  (427) 
10001

>  <COVALENT_DIST>  (427) 
6.38

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2721   20.9561   -6.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   19.8117   -6.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   19.3458   -5.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   20.3138   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   19.7473   -3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   18.2287   -3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   17.6549   -4.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   16.2212   -4.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   15.6252   -4.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   16.3956   -3.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   15.7633   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   14.4390   -2.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   13.7291   -3.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   12.3623   -3.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   11.9843   -3.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   13.1258   -4.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   14.2371   -3.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   13.1471   -4.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   10.9382   -4.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   11.7305   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   16.4086   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   15.6321   -4.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   17.9681   -5.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   17.2176   -5.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   17.8335   -6.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   18.0916   -4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   17.7758   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   17.9801   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   20.2251   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   20.0546   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   20.9284   -5.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   21.3847   -6.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   21.6868   -4.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   20.1527   -5.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   21.1593   -4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   18.8605   -7.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   18.5733   -7.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100   19.0343   -6.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   17.8837   -8.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   18.4209   -8.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (428) 
28

>  <CG3:LigDesolv>  (428) 
2.877374

>  <CG3:Clash>  (428) 
0.362493

>  <Binding Affinity Score>  (428) 
-23.18

>  <CG4:HB>  (428) 
-2.469461

>  <FredScore>  (428) 
-8.839372

>  <CG3:Steric>  (428) 
-8.563109

>  <CG3:LigDesolvHB>  (428) 
-3.129069

>  <ID>  (428) 
12

>  <Unaligned Pharm. Score>  (428) 
38.05

>  <CG3:ProDesolv>  (428) 
2.082402

>  <IC50>  (428) 
10001

>  <COVALENT_DIST>  (428) 
5.6

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4860   17.6482   -5.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   17.4976   -5.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   18.3330   -5.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   19.5154   -4.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   19.8253   -4.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   18.5349   -3.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   17.7344   -5.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   16.3186   -4.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   15.6770   -4.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   16.3802   -4.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   15.7053   -3.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   14.3961   -3.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   13.7535   -3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   12.4181   -3.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   12.1090   -3.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   13.2631   -4.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   14.3111   -4.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   13.3340   -4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   11.0967   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   11.7627   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   16.2973   -3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   15.7799   -5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   18.0348   -6.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   17.2226   -6.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   18.9205   -6.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   17.9939   -5.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   17.9316   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   18.7766   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   20.4489   -4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   20.3781   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   20.7456   -5.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   20.5426   -5.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   21.5927   -4.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   20.9822   -6.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   19.3192   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   16.3551   -6.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   15.1186   -6.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   14.9639   -5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   14.2403   -6.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   16.5496   -7.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (429) 
29

>  <CG3:LigDesolv>  (429) 
4.107426

>  <CG3:Clash>  (429) 
0.412021

>  <Binding Affinity Score>  (429) 
-27.13

>  <CG4:HB>  (429) 
-2.530088

>  <FredScore>  (429) 
-8.810357

>  <CG3:Steric>  (429) 
-8.857601

>  <CG3:LigDesolvHB>  (429) 
-3.635237

>  <ID>  (429) 
12

>  <Unaligned Pharm. Score>  (429) 
37.78

>  <CG3:ProDesolv>  (429) 
1.693123

>  <IC50>  (429) 
10001

>  <COVALENT_DIST>  (429) 
7.5

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8027   20.2107   -8.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   19.1333   -7.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   18.8522   -6.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   19.8842   -6.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   19.2568   -5.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   18.3262   -4.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   17.6673   -4.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   16.3533   -3.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   15.6988   -3.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   16.4153   -3.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   15.7268   -3.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   14.3920   -3.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   13.7373   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   12.3760   -3.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   12.0612   -3.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   13.2382   -3.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   14.3063   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   13.3110   -4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   11.0292   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   11.7074   -3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   16.3299   -3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   15.8993   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   17.5569   -6.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   16.7965   -6.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   17.1837   -6.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   18.2734   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   17.5596   -3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   18.9010   -3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   20.0421   -4.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   18.6874   -5.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   20.9181   -5.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   21.3800   -6.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   21.6840   -4.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   20.4296   -4.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   20.4338   -6.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   18.0529   -8.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   16.9110   -8.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   16.7862   -8.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   16.0823   -9.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   18.2148   -8.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (430) 
30

>  <CG3:LigDesolv>  (430) 
3.598848

>  <CG3:Clash>  (430) 
0.459682

>  <Binding Affinity Score>  (430) 
-20.72

>  <CG4:HB>  (430) 
-2.513324

>  <FredScore>  (430) 
-8.787604

>  <CG3:Steric>  (430) 
-9.39921

>  <CG3:LigDesolvHB>  (430) 
-3.227446

>  <ID>  (430) 
12

>  <Unaligned Pharm. Score>  (430) 
37.8

>  <CG3:ProDesolv>  (430) 
2.293845

>  <IC50>  (430) 
10001

>  <COVALENT_DIST>  (430) 
4.57

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1321   15.3920   -7.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   16.0320   -7.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   16.5573   -6.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   16.5020   -4.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   16.0847   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   16.8711   -3.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   16.8736   -4.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   15.5480   -5.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   15.0344   -4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   15.8689   -4.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   15.3160   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   14.0170   -3.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   13.2406   -3.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   11.8783   -3.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   11.4204   -3.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   12.5054   -4.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   13.6640   -4.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   12.4588   -4.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   10.3648   -3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   11.3004   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   16.0114   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   14.9750   -5.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   17.3245   -5.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   17.3018   -6.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   18.3748   -5.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   17.5588   -4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   16.4631   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   17.9071   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   16.1948   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   15.0161   -3.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   17.8224   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   18.0449   -5.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126   17.7415   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   18.6254   -4.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   15.7330   -4.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   16.2509   -8.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   16.9132   -9.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   17.2810   -9.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   17.1050  -10.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   15.8686   -8.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (431) 
31

>  <CG3:LigDesolv>  (431) 
3.611572

>  <CG3:Clash>  (431) 
0.613386

>  <Binding Affinity Score>  (431) 
-28.67

>  <CG4:HB>  (431) 
-2.50808

>  <FredScore>  (431) 
-8.748613

>  <CG3:Steric>  (431) 
-9.316709

>  <CG3:LigDesolvHB>  (431) 
-3.172709

>  <ID>  (431) 
12

>  <Unaligned Pharm. Score>  (431) 
-1.0

>  <CG3:ProDesolv>  (431) 
2.023926

>  <IC50>  (431) 
10001

>  <COVALENT_DIST>  (431) 
6.31

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.1367   17.5309   -8.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   17.3960   -7.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   17.7937   -5.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   17.7370   -4.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   17.1673   -3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   17.8195   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   17.8301   -4.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   16.4806   -4.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   15.8264   -4.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   16.5385   -3.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   15.8508   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   14.5206   -2.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   13.8701   -3.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   12.5140   -3.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   12.2025   -4.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   13.3763   -4.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   14.4390   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   13.4505   -4.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   11.1749   -4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   11.8467   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   16.4503   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   15.9990   -5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   18.4331   -5.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   18.4157   -6.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   19.4946   -5.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   18.4255   -4.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   17.3062   -2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   18.8527   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   17.2728   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   16.0890   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   19.1033   -4.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   19.4371   -5.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   19.0249   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   19.8255   -4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   17.0529   -4.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   16.7751   -7.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201   17.3585   -7.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8296   18.2736   -8.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246   16.9502   -7.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   15.8626   -6.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (432) 
32

>  <CG3:LigDesolv>  (432) 
3.865528

>  <CG3:Clash>  (432) 
0.423806

>  <Binding Affinity Score>  (432) 
-24.16

>  <CG4:HB>  (432) 
-2.404405

>  <FredScore>  (432) 
-8.715927

>  <CG3:Steric>  (432) 
-9.660572

>  <CG3:LigDesolvHB>  (432) 
-2.896066

>  <ID>  (432) 
12

>  <Unaligned Pharm. Score>  (432) 
37.58

>  <CG3:ProDesolv>  (432) 
1.955782

>  <IC50>  (432) 
10001

>  <COVALENT_DIST>  (432) 
7.04

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7821   19.4032   -7.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   18.7236   -6.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   18.2077   -5.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   18.0491   -5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   16.7110   -5.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   16.4351   -3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   16.6045   -3.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   15.5429   -4.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   15.1624   -3.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   16.0752   -3.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   15.6516   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   14.4170   -2.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   13.5578   -3.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   12.2302   -3.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   11.6628   -4.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   12.6416   -4.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   13.8466   -3.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   12.4951   -4.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   10.6145   -4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   11.7442   -3.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   16.4070   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   15.0596   -4.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   17.9614   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   18.0608   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   18.7610   -3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   16.5308   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   15.4273   -3.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   17.1270   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993   16.6775   -5.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   15.9027   -5.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   19.2445   -5.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   20.1608   -5.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113   19.1217   -5.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   19.3061   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   18.0365   -6.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   18.4315   -6.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   17.1592   -6.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   16.3590   -6.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   16.8818   -6.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   19.2565   -6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (433) 
33

>  <CG3:LigDesolv>  (433) 
3.978125

>  <CG3:Clash>  (433) 
0.428153

>  <Binding Affinity Score>  (433) 
-19.0

>  <CG4:HB>  (433) 
-2.175261

>  <FredScore>  (433) 
-8.714924

>  <CG3:Steric>  (433) 
-9.760096

>  <CG3:LigDesolvHB>  (433) 
-2.626394

>  <ID>  (433) 
12

>  <Unaligned Pharm. Score>  (433) 
-1.0

>  <CG3:ProDesolv>  (433) 
1.440549

>  <IC50>  (433) 
10001

>  <COVALENT_DIST>  (433) 
4.62

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3338   17.0173   -6.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   17.5425   -6.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   17.8973   -5.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   17.8037   -4.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   17.1916   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   17.8315   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   17.8818   -4.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   16.5427   -4.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   15.8647   -4.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   16.5566   -3.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   15.8459   -3.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   14.5096   -3.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   13.8798   -3.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   12.5240   -3.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   12.2368   -3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   13.4262   -4.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   14.4735   -4.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   13.5207   -4.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   11.2132   -4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   11.8413   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   16.4297   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   16.0874   -5.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   18.5260   -5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   18.5367   -6.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   19.5809   -5.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   18.4680   -4.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   17.2898   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   18.8534   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   17.2688   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   16.1184   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   19.1616   -3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   19.5258   -4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   19.0567   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   19.8736   -3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   17.1297   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   17.8078   -7.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   18.6174   -8.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   19.0688   -8.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   18.8503   -9.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   17.3389   -7.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (434) 
34

>  <CG3:LigDesolv>  (434) 
3.218336

>  <CG3:Clash>  (434) 
0.47587

>  <Binding Affinity Score>  (434) 
-24.38

>  <CG4:HB>  (434) 
-2.312801

>  <FredScore>  (434) 
-8.686264

>  <CG3:Steric>  (434) 
-8.807199

>  <CG3:LigDesolvHB>  (434) 
-3.158725

>  <ID>  (434) 
12

>  <Unaligned Pharm. Score>  (434) 
-1.0

>  <CG3:ProDesolv>  (434) 
1.898255

>  <IC50>  (434) 
10001

>  <COVALENT_DIST>  (434) 
5.02

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.1761   17.1560   -8.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   17.0211   -7.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   17.4188   -6.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   17.3621   -4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   16.7924   -3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   17.4446   -3.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   17.4552   -4.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   16.1057   -5.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   15.4516   -4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   16.1637   -3.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   15.4759   -3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   14.1457   -3.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   13.4952   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   12.1392   -3.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   11.8276   -4.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   13.0014   -4.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   14.0641   -4.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   13.0756   -5.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   10.8000   -4.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   11.4718   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   16.0754   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   15.6242   -5.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   18.0583   -5.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   18.0408   -6.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   19.1198   -5.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   18.0506   -4.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   16.9313   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   18.4778   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   16.8979   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   15.7141   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   18.7284   -4.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   19.0622   -5.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   18.6500   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   19.4506   -4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943   16.6781   -5.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767   16.4003   -7.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   16.9837   -7.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689   17.8987   -8.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639   16.5754   -8.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   15.4877   -6.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (435) 
35

>  <CG3:LigDesolv>  (435) 
3.916485

>  <CG3:Clash>  (435) 
0.47601

>  <Binding Affinity Score>  (435) 
-26.78

>  <CG4:HB>  (435) 
-2.462776

>  <FredScore>  (435) 
-8.612902

>  <CG3:Steric>  (435) 
-9.556551

>  <CG3:LigDesolvHB>  (435) 
-2.938684

>  <ID>  (435) 
12

>  <Unaligned Pharm. Score>  (435) 
38.24

>  <CG3:ProDesolv>  (435) 
1.952615

>  <IC50>  (435) 
10001

>  <COVALENT_DIST>  (435) 
7.32

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1945   16.0664   -6.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   17.0769   -5.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   17.8973   -5.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   19.1055   -4.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   19.4027   -4.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   18.1051   -4.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   17.2627   -5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   15.8567   -5.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   15.2093   -4.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   15.8972   -4.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   15.2174   -3.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   13.9165   -3.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   13.2889   -3.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   11.9650   -3.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   11.6698   -3.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   12.8213   -4.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   13.8533   -4.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   12.9011   -4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   10.6680   -3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   11.3080   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   15.7971   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   15.3294   -5.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   17.5542   -6.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   16.7224   -7.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   18.4165   -6.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   17.4895   -5.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   17.5350   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   18.3390   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   19.9940   -5.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   19.9848   -3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   20.3254   -5.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   20.1338   -5.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   21.1922   -4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   20.5238   -6.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   18.9478   -3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   17.4345   -5.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   17.1116   -5.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221   16.5954   -6.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246   17.3474   -5.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   17.9496   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (436) 
36

>  <CG3:LigDesolv>  (436) 
4.490873

>  <CG3:Clash>  (436) 
0.448557

>  <Binding Affinity Score>  (436) 
-26.97

>  <CG4:HB>  (436) 
-2.634306

>  <FredScore>  (436) 
-8.516439

>  <CG3:Steric>  (436) 
-9.180035

>  <CG3:LigDesolvHB>  (436) 
-3.36046

>  <ID>  (436) 
12

>  <Unaligned Pharm. Score>  (436) 
37.8

>  <CG3:ProDesolv>  (436) 
1.718931

>  <IC50>  (436) 
10001

>  <COVALENT_DIST>  (436) 
7.68

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.3095   20.1651   -6.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   20.5509   -5.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   19.7140   -5.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   20.3203   -4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   19.3324   -4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   18.0207   -3.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   17.6442   -3.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   18.2480   -5.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   17.7462   -6.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   18.0412   -5.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   18.0079   -3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   16.2014   -3.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   15.5421   -3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   16.2531   -3.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   15.5601   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   14.2254   -2.9193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   13.5762   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   12.2165   -3.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   11.9076   -3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   13.0869   -3.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   14.1503   -3.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   13.1643   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   10.8777   -3.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   11.5450   -3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   16.1589   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   15.6561   -4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   17.2104   -4.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   18.1054   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   19.7978   -3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   19.1075   -5.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   21.1641   -5.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   20.9080   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   21.6483   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   21.3809   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   20.1149   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   22.0028   -5.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   22.8204   -5.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   22.4178   -5.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   23.8947   -5.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   22.3665   -6.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 32  1  0
  4 31  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 12  1  0
  7 11  1  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 12 26  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 15 16  2  0
 15 25  1  0
 16 17  1  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 18 24  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 20 22  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (437) 
37

>  <AlignmentState>  (437) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (437) 
3.837959

>  <CG3:Clash>  (437) 
0.664233

>  <Binding Affinity Score>  (437) 
-21.97

>  <CG4:HB>  (437) 
-3.211627

>  <FredScore>  (437) 
-8.510405

>  <CG3:Steric>  (437) 
-8.740381

>  <CG3:LigDesolvHB>  (437) 
-3.875456

>  <ID>  (437) 
12

>  <Unaligned Pharm. Score>  (437) 
47.37

>  <CG3:ProDesolv>  (437) 
2.814869

>  <IC50>  (437) 
10001

>  <COVALENT_DIST>  (437) 
2.6

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7452   20.7960   -7.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   19.6052   -7.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   19.1023   -6.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   20.0449   -5.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   19.3535   -3.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   18.1358   -3.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   17.4405   -4.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   16.0189   -4.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   15.4671   -4.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   16.2703   -3.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   15.6806   -3.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   14.3713   -3.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   13.6272   -3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   12.2644   -3.3717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   11.8448   -3.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   12.9551   -4.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   14.0900   -3.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   12.9406   -4.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   10.7949   -3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   11.6618   -3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   16.3516   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   15.4058   -4.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   17.6732   -5.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   17.1139   -5.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   17.2500   -6.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   17.8311   -5.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   17.4239   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   18.4521   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   20.0684   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   19.0361   -3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   20.7659   -5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   21.2927   -6.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   21.4800   -4.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   20.0407   -5.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   20.8247   -5.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   18.6335   -8.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   19.0229   -9.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   20.0375   -9.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   18.3556  -10.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   17.6306   -8.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (438) 
38

>  <CG3:LigDesolv>  (438) 
3.127978

>  <CG3:Clash>  (438) 
0.435806

>  <Binding Affinity Score>  (438) 
-21.55

>  <CG4:HB>  (438) 
-2.344785

>  <FredScore>  (438) 
-8.364416

>  <CG3:Steric>  (438) 
-8.300632

>  <CG3:LigDesolvHB>  (438) 
-3.232421

>  <ID>  (438) 
12

>  <Unaligned Pharm. Score>  (438) 
38.14

>  <CG3:ProDesolv>  (438) 
1.949638

>  <IC50>  (438) 
10001

>  <COVALENT_DIST>  (438) 
4.7

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6960   15.5663   -9.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   16.0685   -8.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   16.3771   -7.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   16.2617   -7.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   15.6018   -5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   16.2120   -4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   16.2868   -4.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   14.9533   -4.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   14.6946   -4.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   15.7194   -3.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   15.4125   -3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   14.1996   -3.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   13.2256   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   11.8864   -3.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   11.1876   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   12.0927   -4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   13.3878   -4.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   11.8392   -4.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   10.1100   -4.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   11.4768   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   16.2559   -3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   14.1769   -4.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   16.9778   -5.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   17.0060   -5.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   18.0282   -5.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   16.8522   -3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   15.6381   -3.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   17.2243   -4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   15.6614   -5.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   14.5326   -5.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   17.6186   -7.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   18.0174   -8.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   17.4988   -7.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   18.3103   -6.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   15.6085   -7.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   16.3569   -8.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   15.5906   -9.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   14.7714   -9.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   15.7529   -9.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   17.1823   -7.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (439) 
39

>  <CG3:LigDesolv>  (439) 
3.953693

>  <CG3:Clash>  (439) 
0.465151

>  <Binding Affinity Score>  (439) 
-16.85

>  <CG4:HB>  (439) 
-1.933527

>  <FredScore>  (439) 
-8.275994

>  <CG3:Steric>  (439) 
-10.004548

>  <CG3:LigDesolvHB>  (439) 
-2.72113

>  <ID>  (439) 
12

>  <Unaligned Pharm. Score>  (439) 
36.9

>  <CG3:ProDesolv>  (439) 
1.964367

>  <IC50>  (439) 
10001

>  <COVALENT_DIST>  (439) 
6.05

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9000   16.6911   -7.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   17.2384   -6.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   17.8692   -5.7660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   18.6399   -4.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   18.3803   -3.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   18.4971   -3.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   17.6637   -5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   16.2520   -4.9262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   15.5725   -4.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   16.2325   -4.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   15.5219   -3.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   14.2138   -3.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   13.6149   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   12.2924   -3.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   12.0306   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   13.2024   -4.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   14.2125   -4.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   13.3098   -4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   11.0351   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   11.6149   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   16.0797   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   15.7453   -5.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   17.9792   -6.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   17.3635   -7.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   19.0144   -6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   17.8891   -5.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   18.2030   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   19.5490   -4.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   19.0695   -2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   17.3706   -3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   20.1307   -4.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   20.2683   -5.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   20.6682   -3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   20.5219   -5.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   18.3011   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   17.2295   -5.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   16.0570   -5.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   15.1306   -5.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943   15.9861   -4.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   18.1742   -5.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (440) 
40

>  <CG3:LigDesolv>  (440) 
4.546727

>  <CG3:Clash>  (440) 
0.450531

>  <Binding Affinity Score>  (440) 
-27.68

>  <CG4:HB>  (440) 
-2.634672

>  <FredScore>  (440) 
-8.19631

>  <CG3:Steric>  (440) 
-9.036399

>  <CG3:LigDesolvHB>  (440) 
-3.27141

>  <ID>  (440) 
12

>  <Unaligned Pharm. Score>  (440) 
37.93

>  <CG3:ProDesolv>  (440) 
1.748914

>  <IC50>  (440) 
10001

>  <COVALENT_DIST>  (440) 
7.73

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8922   19.7295   -7.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   18.5075   -7.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   17.7978   -6.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   18.4582   -5.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   18.5929   -4.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   17.2239   -3.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   16.4742   -5.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   15.1267   -4.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   14.8153   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   15.7999   -3.9935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   15.4422   -3.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   14.2124   -3.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   13.2802   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   11.9372   -3.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   11.2891   -3.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   12.2306   -4.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   13.4964   -3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   12.0202   -4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   10.2170   -3.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   11.4932   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   16.2543   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   14.3803   -4.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   16.4257   -6.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   15.7684   -5.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   16.0292   -7.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   16.9824   -5.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   16.6267   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   17.3641   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   19.2646   -4.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   19.0170   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   19.7808   -5.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   19.6243   -6.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   20.1613   -4.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   20.5053   -5.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   17.7593   -4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   17.7214   -8.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   18.1826   -9.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   19.1196   -9.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   17.6511  -10.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   16.7917   -8.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (441) 
41

>  <CG3:LigDesolv>  (441) 
3.318019

>  <CG3:Clash>  (441) 
0.565241

>  <Binding Affinity Score>  (441) 
-26.53

>  <CG4:HB>  (441) 
-2.351062

>  <FredScore>  (441) 
-8.169313

>  <CG3:Steric>  (441) 
-8.76149

>  <CG3:LigDesolvHB>  (441) 
-3.05842

>  <ID>  (441) 
12

>  <Unaligned Pharm. Score>  (441) 
-1.0

>  <CG3:ProDesolv>  (441) 
2.118398

>  <IC50>  (441) 
10001

>  <COVALENT_DIST>  (441) 
4.6

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6075   17.2423   -8.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   17.7506   -7.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   17.5056   -6.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   17.3605   -6.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   16.1972   -6.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   16.2211   -4.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   16.3589   -4.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   15.1421   -4.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   14.7797   -4.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   15.7374   -3.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   15.3298   -3.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   14.0723   -3.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   13.1688   -3.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   11.8090   -3.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   11.2003   -3.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   12.1847   -4.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   13.4364   -4.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   12.0116   -4.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   10.1223   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   11.3288   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   16.1213   -2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   14.5314   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   17.5466   -5.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   17.6210   -4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   18.4790   -4.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   16.5082   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   15.3171   -4.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   17.0654   -4.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   16.2000   -6.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   15.2523   -6.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   18.6790   -6.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   19.4566   -7.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   18.5555   -7.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   18.9679   -5.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   17.1195   -8.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   18.6792   -7.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   18.9277   -8.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   18.4512   -9.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   19.6002   -7.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   19.1347   -6.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (442) 
42

>  <CG3:LigDesolv>  (442) 
3.630288

>  <CG3:Clash>  (442) 
0.618441

>  <Binding Affinity Score>  (442) 
-25.49

>  <CG4:HB>  (442) 
-2.374076

>  <FredScore>  (442) 
-8.13207

>  <CG3:Steric>  (442) 
-9.072842

>  <CG3:LigDesolvHB>  (442) 
-3.215913

>  <ID>  (442) 
12

>  <Unaligned Pharm. Score>  (442) 
-1.0

>  <CG3:ProDesolv>  (442) 
2.282031

>  <IC50>  (442) 
10001

>  <COVALENT_DIST>  (442) 
3.52

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7514   17.1871   -8.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   18.0844   -7.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   17.8826   -6.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   19.0540   -5.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   18.6615   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   17.5684   -3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   16.6288   -5.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   15.3018   -4.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   14.9536   -4.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   15.8785   -4.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   15.4870   -4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   14.2747   -3.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   13.4020   -3.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   12.0907   -3.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   11.5023   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   12.4505   -3.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   13.6586   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   12.2821   -3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   10.4626   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   11.6288   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   16.2514   -4.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   14.6001   -4.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   16.5593   -5.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   16.0089   -5.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   15.9640   -6.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   16.9920   -5.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   16.9954   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   18.0388   -3.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   19.5447   -3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   18.3131   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   19.8097   -6.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   20.1216   -7.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   20.6870   -5.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   19.1610   -6.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   19.7564   -5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   19.4765   -7.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   19.9684   -8.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   19.3500   -9.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   20.9823   -9.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   20.0622   -6.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (443) 
43

>  <CG3:LigDesolv>  (443) 
3.784258

>  <CG3:Clash>  (443) 
0.479717

>  <Binding Affinity Score>  (443) 
-19.46

>  <CG4:HB>  (443) 
-2.377048

>  <FredScore>  (443) 
-8.03915

>  <CG3:Steric>  (443) 
-8.905587

>  <CG3:LigDesolvHB>  (443) 
-3.041044

>  <ID>  (443) 
12

>  <Unaligned Pharm. Score>  (443) 
-1.0

>  <CG3:ProDesolv>  (443) 
2.020555

>  <IC50>  (443) 
10001

>  <COVALENT_DIST>  (443) 
4.61

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5824   14.7134   -7.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   15.2824   -7.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   16.4458   -6.4683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   17.1147   -6.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   17.5737   -4.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   18.3370   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   17.5798   -4.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   16.4013   -3.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   15.7554   -3.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   16.4609   -3.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   15.7817   -3.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   14.4661   -3.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   13.8215   -3.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   12.4800   -3.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   12.1707   -3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   13.3310   -3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   14.3830   -3.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   13.4033   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   11.1539   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   11.8207   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   16.3756   -3.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   16.0399   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   17.1717   -6.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   16.6148   -6.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   18.0696   -6.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   18.2261   -4.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   18.5490   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   19.3127   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   18.1960   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   16.6902   -3.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   18.2593   -7.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   17.8752   -8.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   18.7082   -6.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   19.0135   -6.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   16.3884   -6.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   14.6922   -7.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   14.5673   -8.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   14.8966   -9.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   14.1417   -8.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   14.3759   -6.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (444) 
44

>  <CG3:LigDesolv>  (444) 
4.426987

>  <CG3:Clash>  (444) 
0.486198

>  <Binding Affinity Score>  (444) 
-24.46

>  <CG4:HB>  (444) 
-2.65818

>  <FredScore>  (444) 
-7.999511

>  <CG3:Steric>  (444) 
-8.846934

>  <CG3:LigDesolvHB>  (444) 
-3.439762

>  <ID>  (444) 
12

>  <Unaligned Pharm. Score>  (444) 
36.56

>  <CG3:ProDesolv>  (444) 
2.032182

>  <IC50>  (444) 
10001

>  <COVALENT_DIST>  (444) 
8.18

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5514   15.7944   -4.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   16.4637   -5.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   17.2031   -5.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   17.9146   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   17.7617   -3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   18.0533   -4.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   17.2731   -5.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   15.8610   -5.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   15.3524   -4.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   16.1918   -4.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   15.6436   -3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   14.3453   -3.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   13.5640   -3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   12.2010   -3.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   11.7376   -4.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   12.8196   -4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   13.9822   -4.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   12.7686   -4.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   10.6806   -4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   11.6262   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   16.3428   -3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   15.2213   -5.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   17.4812   -5.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   16.9033   -6.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   18.5291   -6.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   17.6195   -5.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   17.8302   -3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   19.1269   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   18.4153   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   16.7345   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   19.3814   -3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   19.4374   -4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   19.8710   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   19.8851   -4.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   17.4593   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   16.4766   -6.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   16.3372   -7.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680   16.2166   -6.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   16.3387   -8.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   16.5987   -7.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (445) 
45

>  <CG3:LigDesolv>  (445) 
3.702337

>  <CG3:Clash>  (445) 
0.615938

>  <Binding Affinity Score>  (445) 
-28.67

>  <CG4:HB>  (445) 
-2.534593

>  <FredScore>  (445) 
-7.972146

>  <CG3:Steric>  (445) 
-8.106527

>  <CG3:LigDesolvHB>  (445) 
-3.41253

>  <ID>  (445) 
12

>  <Unaligned Pharm. Score>  (445) 
-1.0

>  <CG3:ProDesolv>  (445) 
1.76323

>  <IC50>  (445) 
10001

>  <COVALENT_DIST>  (445) 
7.9

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5500   14.8213   -6.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   15.7391   -6.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   17.0180   -6.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   18.1358   -5.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   19.1444   -4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   18.4244   -3.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   17.6876   -4.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   16.5018   -3.5419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   15.8793   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   16.6097   -3.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   15.9528   -3.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   14.6382   -3.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   13.9682   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   12.6208   -3.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   12.2835   -2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   13.4317   -3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   14.5051   -3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   13.4822   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   11.2579   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   11.9754   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   16.5664   -3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   16.1169   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   17.3147   -5.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   16.5056   -6.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   18.1630   -6.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   18.3466   -4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   17.7270   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   19.1526   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   19.8787   -5.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   19.6720   -4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   18.8549   -7.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   18.1517   -7.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   19.6618   -6.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   19.2660   -7.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   17.7449   -5.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   15.4561   -6.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320   14.2132   -6.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   13.4295   -6.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687   13.9441   -6.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   16.2640   -7.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (446) 
46

>  <CG3:LigDesolv>  (446) 
4.240577

>  <CG3:Clash>  (446) 
0.435482

>  <Binding Affinity Score>  (446) 
-23.53

>  <CG4:HB>  (446) 
-2.472138

>  <FredScore>  (446) 
-7.862381

>  <CG3:Steric>  (446) 
-8.749566

>  <CG3:LigDesolvHB>  (446) 
-3.101006

>  <ID>  (446) 
12

>  <Unaligned Pharm. Score>  (446) 
36.06

>  <CG3:ProDesolv>  (446) 
1.784271

>  <IC50>  (446) 
10001

>  <COVALENT_DIST>  (446) 
8.54

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7180   16.5139   -5.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   16.5001   -5.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   17.1969   -5.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   18.1554   -4.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   18.0406   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   18.0398   -4.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   17.0155   -5.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   15.6728   -4.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   15.0647   -4.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   15.7326   -4.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   15.0930   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   13.8511   -3.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   13.2407   -3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   11.9739   -3.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   11.6799   -3.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   12.7742   -3.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   13.7690   -3.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   12.8409   -3.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   10.7195   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   11.3526   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   15.6552   -4.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   15.1615   -4.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   17.1895   -6.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   16.4400   -7.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   18.1558   -6.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   17.1507   -6.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   17.8536   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   19.0384   -4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   18.8551   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   17.1096   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   19.5838   -4.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   19.6272   -5.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   20.2622   -3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   19.8838   -5.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   17.9077   -3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   15.6823   -6.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024   14.5906   -7.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898   14.3156   -6.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   13.9503   -7.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   15.9888   -7.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (447) 
47

>  <CG3:LigDesolv>  (447) 
4.19596

>  <CG3:Clash>  (447) 
0.629616

>  <Binding Affinity Score>  (447) 
-26.64

>  <CG4:HB>  (447) 
-2.563021

>  <FredScore>  (447) 
-6.807907

>  <CG3:Steric>  (447) 
-7.457521

>  <CG3:LigDesolvHB>  (447) 
-3.245257

>  <ID>  (447) 
12

>  <Unaligned Pharm. Score>  (447) 
37.23

>  <CG3:ProDesolv>  (447) 
1.632317

>  <IC50>  (447) 
10001

>  <COVALENT_DIST>  (447) 
8.31

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.6859   22.4961   -5.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   21.2737   -5.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   20.4536   -4.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   21.0961   -4.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   20.3320   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   18.8362   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   18.2865   -4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   16.8637   -4.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   15.9144   -3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   16.3038   -3.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   15.3358   -3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   14.0004   -3.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   13.6774   -3.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   12.4051   -3.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   12.4516   -3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   13.7732   -4.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   14.5576   -3.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   14.1260   -4.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   11.5416   -4.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   11.5627   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   15.6806   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   16.5570   -4.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   18.9938   -5.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   18.5162   -5.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   18.8267   -6.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   18.4456   -4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   18.6532   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   18.3073   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   20.4778   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   20.7978   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   21.3788   -4.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   21.9871   -5.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   21.9109   -4.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   20.4404   -5.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   22.0924   -3.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   20.6242   -6.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   20.7343   -6.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   21.2925   -5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   20.2803   -7.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   20.0758   -7.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (448) 
48

>  <CG3:LigDesolv>  (448) 
3.711662

>  <CG3:Clash>  (448) 
0.344411

>  <Binding Affinity Score>  (448) 
-19.03

>  <CG4:HB>  (448) 
-2.234453

>  <FredScore>  (448) 
-6.669785

>  <CG3:Steric>  (448) 
-9.070369

>  <CG3:LigDesolvHB>  (448) 
-2.295733

>  <ID>  (448) 
12

>  <Unaligned Pharm. Score>  (448) 
37.21

>  <CG3:ProDesolv>  (448) 
2.874697

>  <IC50>  (448) 
10001

>  <COVALENT_DIST>  (448) 
3.28

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.5806   17.8172   -6.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   18.8197   -5.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   19.4139   -5.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   20.6053   -4.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   20.6297   -4.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   19.2160   -4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   18.3409   -5.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   16.9664   -4.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   16.1287   -4.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   16.5867   -4.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   15.7274   -3.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   14.4435   -3.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   14.0481   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   12.8020   -3.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   12.7546   -3.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   13.9883   -4.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   14.8150   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   14.2560   -4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   11.8486   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   12.0365   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   16.1249   -3.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   16.6099   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   18.8234   -6.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   18.0140   -6.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   19.6039   -6.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   18.3670   -5.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   18.7678   -3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   19.2596   -3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   21.0934   -5.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   21.2286   -3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   21.8989   -5.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   21.9049   -5.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   22.7534   -4.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   21.9647   -6.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   20.5844   -3.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   19.4249   -4.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   19.3220   -5.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   18.8011   -6.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5497   19.7455   -4.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   19.9367   -4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (449) 
49

>  <CG3:LigDesolv>  (449) 
3.920099

>  <CG3:Clash>  (449) 
0.469225

>  <Binding Affinity Score>  (449) 
-19.87

>  <CG4:HB>  (449) 
-2.433422

>  <FredScore>  (449) 
-6.40216

>  <CG3:Steric>  (449) 
-7.378692

>  <CG3:LigDesolvHB>  (449) 
-3.295821

>  <ID>  (449) 
12

>  <Unaligned Pharm. Score>  (449) 
36.44

>  <CG3:ProDesolv>  (449) 
2.316453

>  <IC50>  (449) 
10001

>  <COVALENT_DIST>  (449) 
5.95

$$$$
12
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1261   23.0279   -6.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   21.7993   -6.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   21.0264   -5.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   21.7246   -3.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   20.9132   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   19.4989   -2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   18.9274   -4.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   17.4901   -3.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   16.6067   -3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   17.0777   -3.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   16.1718   -2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   14.8287   -2.9093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   14.4233   -3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   13.1219   -3.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   13.0811   -3.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   14.3754   -3.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   15.2332   -3.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   14.6624   -4.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   12.1362   -3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   12.3167   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   16.5813   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   17.1228   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   19.5554   -4.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   19.2084   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   19.1934   -5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   19.1145   -4.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   18.8344   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   19.5077   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   21.4428   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   20.8482   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   22.1079   -4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   22.7346   -4.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   22.6545   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   21.2086   -4.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   22.6688   -3.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   21.0887   -7.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   21.6138   -8.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   22.5471   -8.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   21.1390   -9.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   20.1604   -6.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (450) 
50

>  <CG3:LigDesolv>  (450) 
3.868018

>  <CG3:Clash>  (450) 
0.458856

>  <Binding Affinity Score>  (450) 
-18.16

>  <CG4:HB>  (450) 
-2.307752

>  <FredScore>  (450) 
-5.813871

>  <CG3:Steric>  (450) 
-7.434937

>  <CG3:LigDesolvHB>  (450) 
-3.605076

>  <ID>  (450) 
12

>  <Unaligned Pharm. Score>  (450) 
0.0

>  <CG3:ProDesolv>  (450) 
3.207021

>  <IC50>  (450) 
10001

>  <COVALENT_DIST>  (450) 
1.45

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9850   17.8422   -6.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   17.9814   -5.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   18.1289   -5.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   18.3118   -6.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   18.9876   -6.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   18.2301   -5.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   17.8029   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   16.3590   -4.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   15.6507   -3.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   16.3121   -3.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   15.5736   -3.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   14.2356   -3.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   13.6370   -3.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   12.2881   -3.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   12.0354   -3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   13.2401   -4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   14.2613   -3.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   13.3616   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   11.0222   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   11.5878   -3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   16.1332   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   15.8453   -4.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   18.2945   -4.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   19.3551   -4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   17.7592   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   18.2172   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   18.8676   -5.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   17.3433   -6.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   19.0913   -7.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   20.0033   -6.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   16.9927   -7.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   16.5800   -7.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   17.1730   -8.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   16.2853   -7.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   18.9846   -7.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   18.0109   -4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   17.3134   -4.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   16.7372   -5.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   17.2959   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132   18.5977   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (451) 
1

>  <CG3:LigDesolv>  (451) 
3.471944

>  <CG3:Clash>  (451) 
0.308762

>  <Binding Affinity Score>  (451) 
-29.74

>  <CG4:HB>  (451) 
-2.680154

>  <FredScore>  (451) 
-11.585891

>  <CG3:Steric>  (451) 
-11.155261

>  <CG3:LigDesolvHB>  (451) 
-3.435203

>  <ID>  (451) 
13

>  <Unaligned Pharm. Score>  (451) 
37.87

>  <CG3:ProDesolv>  (451) 
1.90402

>  <IC50>  (451) 
2478

>  <COVALENT_DIST>  (451) 
7.62

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.0452   16.7393   -7.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605   16.8898   -6.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   17.2437   -5.9342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   17.6408   -7.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   18.4973   -6.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   17.8045   -5.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   17.1634   -4.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   15.7344   -4.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   15.1691   -4.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   15.9658   -3.7732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   15.3636   -3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   14.0472   -3.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   13.3102   -3.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   11.9430   -3.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   11.5330   -4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   12.6542   -4.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   13.7858   -4.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   12.6489   -4.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   10.4815   -4.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   11.3313   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   16.0296   -3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   15.1206   -4.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   17.4203   -4.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   18.4423   -4.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   16.7412   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   17.5813   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   18.5417   -5.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   17.0403   -6.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   18.7593   -7.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   19.4408   -6.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   16.4270   -8.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   15.8856   -8.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   16.7610   -8.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   15.7698   -7.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   18.2665   -7.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447   16.6985   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577   15.8296   -4.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950   15.2772   -5.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   15.6461   -3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   17.2681   -3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (452) 
2

>  <CG3:LigDesolv>  (452) 
3.49219

>  <CG3:Clash>  (452) 
0.195742

>  <Binding Affinity Score>  (452) 
-18.39

>  <CG4:HB>  (452) 
-2.048502

>  <FredScore>  (452) 
-11.001991

>  <CG3:Steric>  (452) 
-11.675096

>  <CG3:LigDesolvHB>  (452) 
-2.667081

>  <ID>  (452) 
13

>  <Unaligned Pharm. Score>  (452) 
37.5

>  <CG3:ProDesolv>  (452) 
1.700754

>  <IC50>  (452) 
2478

>  <COVALENT_DIST>  (452) 
9.03

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7156   16.1490   -7.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183   16.4139   -6.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   16.8956   -6.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   17.2859   -7.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   18.2677   -7.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   17.7213   -5.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   17.0878   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   15.6908   -4.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   15.2616   -4.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   16.1700   -3.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   15.6986   -3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   14.4188   -3.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   13.5665   -3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   12.2007   -3.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   11.6545   -4.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   12.6856   -4.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   13.9019   -4.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   12.5661   -4.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   10.5821   -4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   11.6769   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   16.4518   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   14.9950   -5.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   17.2081   -4.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   18.2319   -4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   16.5289   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   17.5973   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   18.5429   -5.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   16.9835   -6.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   18.5233   -7.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   19.2012   -6.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   16.0628   -8.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   15.4269   -8.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   16.3886   -9.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   15.5017   -7.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   17.8121   -8.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   16.2241   -5.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   15.2679   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1222   14.6449   -6.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439   15.0807   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   16.8655   -4.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (453) 
3

>  <CG3:LigDesolv>  (453) 
3.811524

>  <CG3:Clash>  (453) 
0.271859

>  <Binding Affinity Score>  (453) 
-23.64

>  <CG4:HB>  (453) 
-2.343325

>  <FredScore>  (453) 
-10.9091

>  <CG3:Steric>  (453) 
-11.533424

>  <CG3:LigDesolvHB>  (453) 
-2.98554

>  <ID>  (453) 
13

>  <Unaligned Pharm. Score>  (453) 
37.94

>  <CG3:ProDesolv>  (453) 
1.869808

>  <IC50>  (453) 
2478

>  <COVALENT_DIST>  (453) 
9.1

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.0267   18.9452   -4.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   17.8637   -4.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   17.6831   -4.9934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   18.8228   -5.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   18.9220   -5.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   17.5966   -5.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   16.5156   -4.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   15.2477   -4.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   14.8932   -4.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   15.8512   -4.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   15.4521   -3.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   14.2030   -3.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   13.2987   -3.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   11.9461   -3.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   11.3342   -3.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   12.3090   -4.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   13.5582   -4.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   12.1312   -4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   10.2609   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   11.4729   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   16.2438   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   14.5866   -5.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   16.3885   -5.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   15.6771   -4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   15.9939   -6.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   16.7674   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   17.7137   -5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   17.3206   -6.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   19.6893   -6.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   19.2543   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   18.7590   -7.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761   18.7512   -7.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   19.6265   -7.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   17.8540   -7.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   19.7502   -5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   16.6734   -3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139   16.3321   -4.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   16.9243   -5.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8854   15.4693   -4.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   16.1083   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (454) 
4

>  <CG3:LigDesolv>  (454) 
3.369312

>  <CG3:Clash>  (454) 
0.444467

>  <Binding Affinity Score>  (454) 
-25.3

>  <CG4:HB>  (454) 
-2.433743

>  <FredScore>  (454) 
-10.774708

>  <CG3:Steric>  (454) 
-10.384863

>  <CG3:LigDesolvHB>  (454) 
-3.364732

>  <ID>  (454) 
13

>  <Unaligned Pharm. Score>  (454) 
-1.0

>  <CG3:ProDesolv>  (454) 
1.594852

>  <IC50>  (454) 
2478

>  <COVALENT_DIST>  (454) 
9.09

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7548   16.5623   -6.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962   16.9230   -5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   17.2396   -5.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   17.3239   -7.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   18.1779   -7.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   17.6774   -6.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   17.3483   -4.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   15.9513   -4.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   15.4482   -4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   16.2793   -3.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   15.7379   -3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   14.4537   -3.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   13.6800   -3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   12.3316   -3.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   11.8724   -3.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   12.9422   -3.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   14.0928   -3.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   12.8909   -4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   10.8266   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   11.7636   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   16.4302   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   15.3129   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   17.6696   -4.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   18.7569   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   17.1885   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   17.9446   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   18.4450   -6.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   16.7864   -6.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   18.2060   -8.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   19.2106   -7.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   15.9346   -7.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   15.3850   -7.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   16.0380   -8.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   15.3912   -7.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   17.8248   -8.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   17.0449   -4.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372   16.2400   -4.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492   15.5112   -5.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   16.2821   -3.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   17.7842   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (455) 
5

>  <CG3:LigDesolv>  (455) 
3.534831

>  <CG3:Clash>  (455) 
0.314815

>  <Binding Affinity Score>  (455) 
-28.57

>  <CG4:HB>  (455) 
-2.502208

>  <FredScore>  (455) 
-10.755748

>  <CG3:Steric>  (455) 
-10.563769

>  <CG3:LigDesolvHB>  (455) 
-3.308105

>  <ID>  (455) 
13

>  <Unaligned Pharm. Score>  (455) 
37.52

>  <CG3:ProDesolv>  (455) 
1.768688

>  <IC50>  (455) 
2478

>  <COVALENT_DIST>  (455) 
8.6

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8055   20.0303   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   18.8635   -4.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   18.4315   -5.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   19.3959   -6.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   19.2589   -5.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   17.8192   -5.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   16.9283   -4.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   15.5539   -5.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   15.0396   -4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   15.8480   -4.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   15.2963   -3.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   14.0217   -3.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   13.2705   -3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   11.9366   -3.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   11.4991   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   12.5683   -4.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   13.6961   -4.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   12.5317   -4.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   10.4673   -3.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   11.3640   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   15.9704   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   14.9384   -5.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   17.0347   -5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   16.4583   -4.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   16.6036   -6.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   17.2294   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   17.7766   -5.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   17.4750   -6.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   19.8908   -6.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   19.6348   -4.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   19.2779   -7.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   19.4413   -7.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   20.0229   -8.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   18.2854   -7.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   20.4109   -5.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   17.8499   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   17.6722   -4.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   18.2665   -5.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401   16.9437   -4.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   17.2770   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (456) 
6

>  <CG3:LigDesolv>  (456) 
3.603577

>  <CG3:Clash>  (456) 
0.455077

>  <Binding Affinity Score>  (456) 
-26.44

>  <CG4:HB>  (456) 
-2.52614

>  <FredScore>  (456) 
-9.773384

>  <CG3:Steric>  (456) 
-9.989064

>  <CG3:LigDesolvHB>  (456) 
-3.156231

>  <ID>  (456) 
13

>  <Unaligned Pharm. Score>  (456) 
-1.0

>  <CG3:ProDesolv>  (456) 
1.839398

>  <IC50>  (456) 
2478

>  <COVALENT_DIST>  (456) 
7.61

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.4618   18.3770   -5.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   17.3201   -5.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   17.1654   -5.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   18.2896   -6.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   18.4690   -6.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   17.1669   -6.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   16.1082   -5.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   14.8578   -5.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   14.5879   -4.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   15.5990   -4.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   15.2819   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   14.0707   -3.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   13.1106   -3.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   11.7765   -3.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   11.0925   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   12.0016   -4.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   13.2842   -4.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   11.7591   -4.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   10.0211   -3.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   11.3611   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   16.1144   -3.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   14.1440   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   15.9003   -5.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   15.2122   -5.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   15.4424   -6.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   16.4247   -4.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   17.3449   -5.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   16.8309   -7.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   19.2179   -6.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   18.8651   -5.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   18.1282   -8.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   18.0656   -8.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   18.9839   -8.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   17.2202   -8.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   19.2159   -6.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416   16.1311   -4.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   15.7094   -5.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9909   16.2367   -6.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2002   14.8431   -5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   15.6322   -4.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (457) 
7

>  <CG3:LigDesolv>  (457) 
3.500962

>  <CG3:Clash>  (457) 
0.338705

>  <Binding Affinity Score>  (457) 
-17.03

>  <CG4:HB>  (457) 
-2.123416

>  <FredScore>  (457) 
-9.692055

>  <CG3:Steric>  (457) 
-10.332115

>  <CG3:LigDesolvHB>  (457) 
-2.865749

>  <ID>  (457) 
13

>  <Unaligned Pharm. Score>  (457) 
-1.0

>  <CG3:ProDesolv>  (457) 
1.78956

>  <IC50>  (457) 
2478

>  <COVALENT_DIST>  (457) 
9.36

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9246   21.7450   -5.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   20.7000   -5.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   19.4892   -5.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   19.4981   -6.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   18.2406   -7.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   16.9543   -6.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   17.0032   -5.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   15.8068   -4.8371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   15.3282   -4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   16.1932   -3.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   15.6746   -3.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   14.3841   -2.9975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   13.5764   -3.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   12.2132   -3.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   11.7187   -3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   12.7807   -4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   13.9629   -4.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   12.7037   -4.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   10.6566   -3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   11.6582   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   16.3938   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   15.2960   -4.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   18.2379   -4.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   18.2675   -4.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   18.1809   -4.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   17.0254   -6.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   16.0991   -7.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   16.8218   -5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   18.2162   -8.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   18.2884   -8.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   19.7165   -5.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   20.6476   -5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   19.7660   -6.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   18.8915   -5.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   20.3551   -7.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   20.7365   -4.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   20.4517   -4.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   20.1984   -5.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   20.4619   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   20.9933   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (458) 
8

>  <CG3:LigDesolv>  (458) 
3.096573

>  <CG3:Clash>  (458) 
0.223188

>  <Binding Affinity Score>  (458) 
-17.05

>  <CG4:HB>  (458) 
-2.434324

>  <FredScore>  (458) 
-9.62105

>  <CG3:Steric>  (458) 
-10.143286

>  <CG3:LigDesolvHB>  (458) 
-2.965107

>  <ID>  (458) 
13

>  <Unaligned Pharm. Score>  (458) 
37.98

>  <CG3:ProDesolv>  (458) 
2.601905

>  <IC50>  (458) 
2478

>  <COVALENT_DIST>  (458) 
4.27

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.4555   21.2466   -5.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   20.1996   -5.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   19.0015   -5.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   19.0306   -5.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   17.7717   -6.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   16.4855   -6.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   16.5114   -5.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   15.3161   -4.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   14.8155   -4.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   15.6614   -4.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   15.1217   -3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   13.8263   -3.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   13.0381   -3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   11.6758   -3.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   11.2041   -3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   12.2800   -4.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   13.4474   -4.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   12.2219   -4.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   10.1463   -3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   11.1068   -3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   15.8260   -3.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   14.8231   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   17.7479   -4.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   17.7594   -4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   17.7088   -3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   16.5141   -6.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   15.6276   -6.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   16.3727   -5.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   17.7641   -7.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   17.8008   -7.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   19.2777   -5.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   20.2091   -4.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   19.3417   -5.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   18.4582   -4.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   19.8831   -6.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   20.2194   -4.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   19.9082   -4.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   19.6460   -5.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   19.9050   -4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   20.4856   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (459) 
9

>  <CG3:LigDesolv>  (459) 
2.981565

>  <CG3:Clash>  (459) 
0.298069

>  <Binding Affinity Score>  (459) 
-22.18

>  <CG4:HB>  (459) 
-2.380287

>  <FredScore>  (459) 
-9.607632

>  <CG3:Steric>  (459) 
-9.52581

>  <CG3:LigDesolvHB>  (459) 
-3.105185

>  <ID>  (459) 
13

>  <Unaligned Pharm. Score>  (459) 
37.14

>  <CG3:ProDesolv>  (459) 
2.124017

>  <IC50>  (459) 
2478

>  <COVALENT_DIST>  (459) 
4.17

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4262   20.2018   -5.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   19.0736   -5.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   18.8062   -5.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   19.9331   -5.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   19.8414   -5.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   18.4703   -5.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   17.3907   -4.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   16.0886   -5.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   15.5525   -4.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   16.3740   -3.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   15.7998   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   14.4906   -2.8740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   13.7280   -3.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   12.3602   -3.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   11.9204   -4.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   13.0227   -4.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   14.1734   -4.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   12.9926   -5.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   10.8638   -4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   11.7673   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   16.4852   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   15.5432   -5.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   17.4558   -5.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   16.7304   -5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   17.1804   -6.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   17.5243   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   18.4446   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   18.3006   -6.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   20.6123   -5.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   20.0552   -4.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   20.0468   -7.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   20.1705   -7.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   20.9061   -7.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   19.1449   -7.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   20.8648   -5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   17.9240   -5.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   17.7656   -5.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0287   18.4740   -6.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682   16.9417   -5.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   17.2392   -4.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (460) 
10

>  <CG3:LigDesolv>  (460) 
3.087757

>  <CG3:Clash>  (460) 
0.20129

>  <Binding Affinity Score>  (460) 
-17.54

>  <CG4:HB>  (460) 
-1.89505

>  <FredScore>  (460) 
-9.542929

>  <CG3:Steric>  (460) 
-10.686864

>  <CG3:LigDesolvHB>  (460) 
-1.919731

>  <ID>  (460) 
13

>  <Unaligned Pharm. Score>  (460) 
37.66

>  <CG3:ProDesolv>  (460) 
1.669668

>  <IC50>  (460) 
2478

>  <COVALENT_DIST>  (460) 
7.56

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4262   20.2018   -5.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   19.0736   -5.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   18.8062   -5.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   19.9331   -5.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   19.8414   -5.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   18.4703   -5.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   17.3907   -4.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   16.0886   -5.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   15.5525   -4.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   16.3740   -3.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   15.7998   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   14.4906   -2.8740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   13.7280   -3.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   12.3602   -3.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   11.9204   -4.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   13.0227   -4.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   14.1734   -4.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   12.9926   -5.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   10.8638   -4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   11.7673   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   16.4852   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   15.5432   -5.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   17.4558   -5.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   16.7304   -5.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   17.1804   -6.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   17.5243   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   18.4446   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   18.3006   -6.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   20.6123   -5.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   20.0552   -4.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   20.0468   -7.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   20.1705   -7.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   20.9061   -7.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   19.1449   -7.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   20.8648   -5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   17.9240   -5.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   17.7656   -5.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0287   18.4740   -6.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682   16.9417   -5.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   17.2392   -4.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (461) 
11

>  <CG3:LigDesolv>  (461) 
3.087757

>  <CG3:Clash>  (461) 
0.20129

>  <Binding Affinity Score>  (461) 
-17.54

>  <CG4:HB>  (461) 
-1.89505

>  <FredScore>  (461) 
-9.542929

>  <CG3:Steric>  (461) 
-10.686864

>  <CG3:LigDesolvHB>  (461) 
-1.91973

>  <ID>  (461) 
13

>  <Unaligned Pharm. Score>  (461) 
37.66

>  <CG3:ProDesolv>  (461) 
1.669668

>  <IC50>  (461) 
2478

>  <COVALENT_DIST>  (461) 
7.56

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1568   22.1583   -4.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   21.0389   -4.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   19.9214   -4.7838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   20.1281   -5.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   18.9813   -6.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   17.6088   -6.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   17.4585   -5.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   16.1787   -4.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   15.5464   -3.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   16.2845   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   15.6182   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   14.2873   -2.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   13.6105   -3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   12.2467   -3.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   11.9067   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   13.0699   -4.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   14.1554   -3.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   13.1222   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   10.8689   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   11.5926   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   16.2382   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   15.7256   -4.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   18.5810   -4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   18.4743   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   18.5053   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   17.4788   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   16.8329   -6.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   17.4838   -5.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   19.0986   -7.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   19.0381   -7.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   20.3728   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   21.2300   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   20.5679   -5.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   19.4947   -4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   21.0407   -6.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   20.8729   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   20.5141   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   20.3488   -4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   20.3767   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   21.0464   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (462) 
12

>  <CG3:LigDesolv>  (462) 
3.039024

>  <CG3:Clash>  (462) 
0.246634

>  <Binding Affinity Score>  (462) 
-24.32

>  <CG4:HB>  (462) 
-2.458374

>  <FredScore>  (462) 
-9.49693

>  <CG3:Steric>  (462) 
-10.017855

>  <CG3:LigDesolvHB>  (462) 
-2.862004

>  <ID>  (462) 
13

>  <Unaligned Pharm. Score>  (462) 
38.09

>  <CG3:ProDesolv>  (462) 
2.555645

>  <IC50>  (462) 
2478

>  <COVALENT_DIST>  (462) 
5.24

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1078   21.8493   -4.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   20.7298   -4.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   19.6124   -4.7838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   19.8191   -5.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   18.6723   -6.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   17.2998   -6.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   17.1495   -5.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   15.8697   -4.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   15.2374   -3.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   15.9755   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   15.3092   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   13.9783   -2.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   13.3015   -3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   11.9377   -3.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   11.5977   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   12.7609   -4.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   13.8464   -3.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   12.8132   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   10.5599   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   11.2836   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   15.9292   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   15.4166   -4.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   18.2720   -4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   18.1653   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   18.1963   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   17.1698   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   16.5239   -6.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   17.1748   -5.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   18.7896   -7.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   18.7291   -7.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   20.0638   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   20.9210   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   20.2589   -5.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   19.1857   -4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   20.7317   -6.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   20.5639   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   20.2051   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   20.0398   -4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   20.0677   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   20.7374   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (463) 
13

>  <CG3:LigDesolv>  (463) 
3.054746

>  <CG3:Clash>  (463) 
0.298566

>  <Binding Affinity Score>  (463) 
-24.32

>  <CG4:HB>  (463) 
-2.393508

>  <FredScore>  (463) 
-9.46299

>  <CG3:Steric>  (463) 
-10.238383

>  <CG3:LigDesolvHB>  (463) 
-2.716113

>  <ID>  (463) 
13

>  <Unaligned Pharm. Score>  (463) 
-1.0

>  <CG3:ProDesolv>  (463) 
2.531703

>  <IC50>  (463) 
2478

>  <COVALENT_DIST>  (463) 
5.34

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1078   21.8493   -4.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   20.7298   -4.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   19.6124   -4.7838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   19.8191   -5.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   18.6723   -6.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   17.2998   -6.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   17.1495   -5.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   15.8697   -4.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   15.2374   -3.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   15.9755   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   15.3092   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   13.9783   -2.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   13.3015   -3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   11.9377   -3.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   11.5977   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   12.7609   -4.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   13.8464   -3.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   12.8132   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   10.5599   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   11.2836   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   15.9292   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   15.4166   -4.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   18.2720   -4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   18.1653   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   18.1963   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   17.1698   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   16.5239   -6.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   17.1748   -5.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   18.7896   -7.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   18.7291   -7.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   20.0638   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   20.9210   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   20.2589   -5.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   19.1857   -4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   20.7317   -6.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   20.5639   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   20.2051   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   20.0398   -4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   20.0677   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   20.7374   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (464) 
14

>  <CG3:LigDesolv>  (464) 
3.054746

>  <CG3:Clash>  (464) 
0.298566

>  <Binding Affinity Score>  (464) 
-24.32

>  <CG4:HB>  (464) 
-2.393507

>  <FredScore>  (464) 
-9.462984

>  <CG3:Steric>  (464) 
-10.238382

>  <CG3:LigDesolvHB>  (464) 
-2.716109

>  <ID>  (464) 
13

>  <Unaligned Pharm. Score>  (464) 
-1.0

>  <CG3:ProDesolv>  (464) 
2.531703

>  <IC50>  (464) 
2478

>  <COVALENT_DIST>  (464) 
5.34

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.9219   20.3420   -5.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   19.4155   -5.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   18.0808   -5.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   17.7795   -6.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   16.4698   -6.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   15.3091   -6.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   15.6839   -5.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   14.6014   -4.5355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   14.4186   -4.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   15.4898   -3.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   15.2570   -3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   14.0795   -3.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   13.0565   -3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   11.7355   -3.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   10.9731   -3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   11.8179   -3.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   13.1415   -3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   11.5066   -4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    9.8984   -3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   11.3785   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   16.1360   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   13.9451   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   16.9712   -4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   17.2385   -4.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   16.8252   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   15.8261   -6.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   14.4241   -6.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   15.0538   -5.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   16.2092   -7.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   16.6212   -7.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   17.7915   -5.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   18.7578   -4.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   17.6135   -5.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   17.0115   -4.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   18.5815   -6.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   19.7446   -4.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   19.7001   -4.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   19.4257   -5.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   19.9311   -4.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   20.0133   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (465) 
15

>  <CG3:LigDesolv>  (465) 
3.040927

>  <CG3:Clash>  (465) 
0.437999

>  <Binding Affinity Score>  (465) 
-23.04

>  <CG4:HB>  (465) 
-2.097141

>  <FredScore>  (465) 
-9.343663

>  <CG3:Steric>  (465) 
-9.514924

>  <CG3:LigDesolvHB>  (465) 
-2.951157

>  <ID>  (465) 
13

>  <Unaligned Pharm. Score>  (465) 
-1.0

>  <CG3:ProDesolv>  (465) 
1.740634

>  <IC50>  (465) 
2478

>  <COVALENT_DIST>  (465) 
4.14

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.4374   17.9182   -4.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   18.5333   -5.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   17.9361   -5.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   18.6044   -6.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   18.5128   -6.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   17.0944   -6.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   16.5390   -5.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   15.1700   -5.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   14.8198   -4.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   15.7865   -4.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   15.3913   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   14.1386   -3.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   13.2256   -3.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   11.8675   -3.6831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   11.2472   -4.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   12.2223   -4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   13.4802   -4.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   12.0389   -5.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   10.1685   -4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   11.3960   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   16.1899   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   14.4315   -5.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   16.5956   -5.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   16.2839   -4.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   15.9017   -6.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   17.1285   -4.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   17.1063   -6.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   16.4610   -7.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   18.8966   -7.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   19.1642   -5.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   18.0600   -8.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   18.2000   -8.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   18.5916   -9.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   17.0002   -8.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   19.6705   -6.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   20.0059   -5.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   20.6087   -4.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   20.0198   -3.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   21.6862   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   20.5588   -5.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (466) 
16

>  <CG3:LigDesolv>  (466) 
3.741409

>  <CG3:Clash>  (466) 
0.316082

>  <Binding Affinity Score>  (466) 
-15.65

>  <CG4:HB>  (466) 
-2.07885

>  <FredScore>  (466) 
-9.222111

>  <CG3:Steric>  (466) 
-10.226458

>  <CG3:LigDesolvHB>  (466) 
-3.106442

>  <ID>  (466) 
13

>  <Unaligned Pharm. Score>  (466) 
37.12

>  <CG3:ProDesolv>  (466) 
2.132149

>  <IC50>  (466) 
2478

>  <COVALENT_DIST>  (466) 
5.81

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4565   19.4226   -4.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   19.9091   -5.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   19.1775   -5.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   19.7794   -6.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   19.4825   -6.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   18.0049   -6.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   17.5119   -5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   16.0939   -4.8945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   15.5698   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   16.4019   -3.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   15.8393   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   14.5325   -3.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   13.7590   -3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   12.3906   -3.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   11.9382   -4.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   13.0329   -4.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   14.1920   -4.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   12.9925   -4.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   10.8790   -4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   11.8053   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   16.5330   -2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   15.4542   -5.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   17.7740   -5.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   17.4957   -4.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   17.1560   -6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   18.0307   -4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   17.8681   -6.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   17.4284   -7.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   19.8252   -7.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   20.0609   -5.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   19.3453   -8.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   19.6289   -8.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   19.8308   -8.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   18.2667   -8.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   20.8694   -6.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   21.3682   -4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   21.8233   -4.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   21.1266   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   22.8830   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   22.0314   -5.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (467) 
17

>  <CG3:LigDesolv>  (467) 
3.558466

>  <CG3:Clash>  (467) 
0.306318

>  <Binding Affinity Score>  (467) 
-17.38

>  <CG4:HB>  (467) 
-2.245152

>  <FredScore>  (467) 
-9.189501

>  <CG3:Steric>  (467) 
-9.765156

>  <CG3:LigDesolvHB>  (467) 
-3.145667

>  <ID>  (467) 
13

>  <Unaligned Pharm. Score>  (467) 
37.95

>  <CG3:ProDesolv>  (467) 
2.10169

>  <IC50>  (467) 
2478

>  <COVALENT_DIST>  (467) 
4.75

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3113   21.6338   -4.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   20.5144   -4.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   19.3969   -4.7838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   19.6037   -5.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   18.4568   -6.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   17.0843   -6.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   16.9340   -5.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   15.6543   -4.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   15.0220   -3.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   15.7600   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   15.0937   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   13.7628   -2.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   13.0860   -3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   11.7223   -3.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   11.3823   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   12.5454   -4.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   13.6309   -3.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   12.5978   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   10.3445   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   11.0681   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   15.7138   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   15.2011   -4.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   18.0565   -4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   17.9499   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   17.9809   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   16.9543   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   16.3084   -6.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   16.9593   -5.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   18.5741   -7.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   18.5136   -7.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   19.8483   -5.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   20.7055   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   20.0434   -5.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   18.9703   -4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   20.5163   -6.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   20.3485   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   19.9896   -3.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   19.8243   -4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   19.8522   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   20.5220   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (468) 
18

>  <CG3:LigDesolv>  (468) 
2.988416

>  <CG3:Clash>  (468) 
0.304184

>  <Binding Affinity Score>  (468) 
-23.7

>  <CG4:HB>  (468) 
-2.232066

>  <FredScore>  (468) 
-9.112309

>  <CG3:Steric>  (468) 
-10.184735

>  <CG3:LigDesolvHB>  (468) 
-2.321876

>  <ID>  (468) 
13

>  <Unaligned Pharm. Score>  (468) 
-1.0

>  <CG3:ProDesolv>  (468) 
2.33377

>  <IC50>  (468) 
2478

>  <COVALENT_DIST>  (468) 
5.34

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9765   21.6813   -6.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   20.4584   -6.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   19.5780   -5.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   20.1566   -3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   19.3749   -2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   17.8739   -2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   17.3607   -4.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   15.9479   -4.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   15.4277   -3.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   16.2587   -3.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   15.7000   -3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   14.3982   -3.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   13.6255   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   12.2617   -3.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   11.8086   -4.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   12.8984   -4.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   14.0549   -3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   12.8564   -4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   10.7526   -4.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   11.6796   -3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   16.3927   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   15.3089   -4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   18.1139   -5.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   17.7728   -6.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   17.8925   -4.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   17.4879   -4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   17.3657   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   17.6621   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   19.7462   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   19.5590   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   20.2860   -3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   20.8967   -3.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   20.7540   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   19.2995   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   21.1758   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   19.8869   -7.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   20.5045   -8.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   21.4103   -8.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   20.1333   -9.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   18.9817   -7.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (469) 
19

>  <CG3:LigDesolv>  (469) 
3.179301

>  <CG3:Clash>  (469) 
0.481264

>  <Binding Affinity Score>  (469) 
-24.08

>  <CG4:HB>  (469) 
-2.494414

>  <FredScore>  (469) 
-9.029444

>  <CG3:Steric>  (469) 
-9.043693

>  <CG3:LigDesolvHB>  (469) 
-3.233239

>  <ID>  (469) 
13

>  <Unaligned Pharm. Score>  (469) 
38.06

>  <CG3:ProDesolv>  (469) 
2.081336

>  <IC50>  (469) 
2478

>  <COVALENT_DIST>  (469) 
1.83

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.0962   17.3645   -4.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956   17.9655   -5.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   17.4476   -5.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   18.2121   -6.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   18.1735   -6.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   16.7610   -6.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   16.1016   -5.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   14.7395   -4.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   14.4021   -4.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   15.3756   -3.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   14.9929   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   13.7471   -2.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   12.8270   -3.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   11.4731   -3.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   10.8428   -4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   11.8072   -4.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   13.0687   -4.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   11.6145   -5.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    9.7655   -4.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   11.0105   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   15.7966   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   13.9960   -5.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   16.1061   -5.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   15.7180   -4.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   15.4486   -6.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   16.6463   -4.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   16.8064   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   16.1767   -7.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   18.6325   -7.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   18.7842   -5.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   17.7338   -8.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   17.8352   -8.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   18.3346   -8.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   16.6908   -8.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   19.2639   -6.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   19.3355   -5.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   19.5200   -6.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   18.6728   -6.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   20.5015   -6.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   20.1549   -5.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (470) 
20

>  <CG3:LigDesolv>  (470) 
3.995296

>  <CG3:Clash>  (470) 
0.368957

>  <Binding Affinity Score>  (470) 
-16.14

>  <CG4:HB>  (470) 
-2.017109

>  <FredScore>  (470) 
-8.727515

>  <CG3:Steric>  (470) 
-10.404512

>  <CG3:LigDesolvHB>  (470) 
-2.505628

>  <ID>  (470) 
13

>  <Unaligned Pharm. Score>  (470) 
-1.0

>  <CG3:ProDesolv>  (470) 
1.835482

>  <IC50>  (470) 
2478

>  <COVALENT_DIST>  (470) 
6.52

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7938   21.4972   -6.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   20.2652   -6.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   19.4760   -5.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   20.1553   -3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   19.5238   -2.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   18.0086   -2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   17.3993   -4.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   15.9677   -4.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   15.3801   -3.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   16.1588   -3.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   15.5352   -3.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   14.2126   -3.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   13.4941   -3.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   12.1265   -3.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   11.7386   -3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   12.8746   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   13.9927   -3.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   12.8880   -4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   10.6903   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   11.5004   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   16.1872   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   15.3672   -4.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   18.0010   -5.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   17.6015   -6.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   17.7130   -5.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   17.5830   -4.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   17.6107   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   17.7492   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   19.9612   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   19.7697   -3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   20.2103   -3.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   20.7184   -4.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   20.7517   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   19.1999   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   21.1959   -4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   19.5771   -7.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   20.1525   -8.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   21.1095   -8.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   19.6963   -9.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   18.6235   -7.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (471) 
21

>  <CG3:LigDesolv>  (471) 
3.184908

>  <CG3:Clash>  (471) 
0.496088

>  <Binding Affinity Score>  (471) 
-25.03

>  <CG4:HB>  (471) 
-2.516386

>  <FredScore>  (471) 
-8.69544

>  <CG3:Steric>  (471) 
-8.677051

>  <CG3:LigDesolvHB>  (471) 
-3.329292

>  <ID>  (471) 
13

>  <Unaligned Pharm. Score>  (471) 
38.17

>  <CG3:ProDesolv>  (471) 
2.146292

>  <IC50>  (471) 
2478

>  <COVALENT_DIST>  (471) 
2.19

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5877   19.5856   -5.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   18.6078   -5.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   18.3411   -5.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   19.4683   -5.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   19.3776   -5.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   18.0068   -5.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   16.9270   -5.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   15.6251   -5.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   15.0899   -4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   15.9121   -3.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   15.3389   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   14.0298   -2.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   13.2664   -3.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   11.8987   -3.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   11.4579   -4.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   12.5596   -4.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   13.7109   -4.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   12.5287   -5.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   10.4011   -4.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   11.3063   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   16.0249   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   15.0791   -6.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   16.9910   -5.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   16.2653   -5.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   16.7152   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   17.0610   -3.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   17.9820   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   17.8368   -6.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   20.1488   -5.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   19.5918   -4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   19.5814   -7.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   19.7043   -7.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   20.4409   -7.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   18.6795   -7.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   20.3998   -5.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   17.6447   -4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   17.4144   -3.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   17.9298   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   16.7189   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   17.1502   -4.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (472) 
22

>  <CG3:LigDesolv>  (472) 
3.107523

>  <CG3:Clash>  (472) 
0.327605

>  <Binding Affinity Score>  (472) 
-21.04

>  <CG4:HB>  (472) 
-1.953107

>  <FredScore>  (472) 
-8.420837

>  <CG3:Steric>  (472) 
-9.831853

>  <CG3:LigDesolvHB>  (472) 
-1.918426

>  <ID>  (472) 
13

>  <Unaligned Pharm. Score>  (472) 
37.62

>  <CG3:ProDesolv>  (472) 
1.847421

>  <IC50>  (472) 
2478

>  <COVALENT_DIST>  (472) 
7.87

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.0552   19.3690   -3.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   19.0635   -4.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   17.7579   -4.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   17.3600   -5.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   15.9910   -6.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   15.8164   -6.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   15.9310   -5.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   14.6129   -5.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   14.3778   -4.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   15.4149   -4.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   15.1315   -3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   13.9320   -3.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   12.9449   -3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   11.6140   -3.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   10.8971   -3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   11.7816   -4.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   13.0829   -4.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   11.5108   -4.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    9.8226   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   11.2215   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   15.9842   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   13.8234   -5.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   16.6539   -4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   17.0121   -3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   15.9812   -3.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   16.4871   -6.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   16.5802   -7.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   14.8401   -7.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   15.1861   -5.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251   15.9307   -7.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587   17.3307   -4.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   18.3174   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017   17.0417   -5.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   16.6121   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   18.0861   -6.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   20.1626   -5.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   21.3558   -5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   21.5077   -5.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   22.2009   -5.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   19.9724   -5.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (473) 
23

>  <CG3:LigDesolv>  (473) 
3.62897

>  <CG3:Clash>  (473) 
0.461451

>  <Binding Affinity Score>  (473) 
-17.68

>  <CG4:HB>  (473) 
-2.01802

>  <FredScore>  (473) 
-8.218904

>  <CG3:Steric>  (473) 
-9.43604

>  <CG3:LigDesolvHB>  (473) 
-2.455338

>  <ID>  (473) 
13

>  <Unaligned Pharm. Score>  (473) 
-1.0

>  <CG3:ProDesolv>  (473) 
1.600074

>  <IC50>  (473) 
2478

>  <COVALENT_DIST>  (473) 
4.35

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2419   20.1139   -3.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   20.5352   -4.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   19.7464   -4.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   20.3603   -5.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   19.9023   -5.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   18.3880   -5.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   17.8701   -4.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   16.4260   -4.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   15.7394   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   16.4265   -3.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   15.7083   -2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   14.3688   -2.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   13.7441   -3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   12.3868   -3.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   12.1061   -3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   13.3013   -4.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   14.3455   -3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   13.4017   -4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   11.0824   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   11.6989   -3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   16.2884   -2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   15.8930   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   18.2948   -4.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   17.9841   -3.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   17.7977   -5.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   18.2670   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   18.1290   -5.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   17.9237   -6.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   20.2673   -6.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   20.3594   -4.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   20.1081   -7.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   20.5018   -7.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   20.6031   -7.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   19.0395   -7.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   21.4478   -5.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   21.9796   -4.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947   22.5077   -4.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   21.8798   -5.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   23.5610   -5.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   22.5731   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (474) 
24

>  <CG3:LigDesolv>  (474) 
3.83008

>  <CG3:Clash>  (474) 
0.49429

>  <Binding Affinity Score>  (474) 
-21.4

>  <CG4:HB>  (474) 
-2.614867

>  <FredScore>  (474) 
-8.052529

>  <CG3:Steric>  (474) 
-8.948921

>  <CG3:LigDesolvHB>  (474) 
-3.363345

>  <ID>  (474) 
13

>  <Unaligned Pharm. Score>  (474) 
37.76

>  <CG3:ProDesolv>  (474) 
2.550234

>  <IC50>  (474) 
2478

>  <COVALENT_DIST>  (474) 
4.78

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4214   22.2331   -5.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   21.1949   -4.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   20.0435   -4.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   20.1285   -5.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   18.8525   -6.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   17.5870   -5.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   17.5451   -4.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   16.3737   -4.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   15.8048   -3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   16.5838   -3.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   15.9790   -3.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   14.6754   -3.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   13.9556   -3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   12.6045   -2.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   12.2096   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   13.3241   -3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   14.4361   -3.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   13.3274   -3.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   11.1722   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   11.9936   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   16.6307   -3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   15.9514   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   18.8004   -4.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   18.7553   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   18.8416   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   17.4635   -5.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   16.7100   -6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   17.5590   -4.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   18.8959   -6.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   18.7992   -7.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   20.4938   -4.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   21.4337   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   20.5972   -5.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   19.7109   -3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   20.9485   -6.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   21.1737   -3.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   20.7617   -4.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   20.4492   -5.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   20.7240   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   21.4926   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (475) 
25

>  <CG3:LigDesolv>  (475) 
3.455264

>  <CG3:Clash>  (475) 
0.383539

>  <Binding Affinity Score>  (475) 
-16.9

>  <CG4:HB>  (475) 
-2.613887

>  <FredScore>  (475) 
-7.464708

>  <CG3:Steric>  (475) 
-8.11477

>  <CG3:LigDesolvHB>  (475) 
-3.400114

>  <ID>  (475) 
13

>  <Unaligned Pharm. Score>  (475) 
36.48

>  <CG3:ProDesolv>  (475) 
2.82526

>  <IC50>  (475) 
2478

>  <COVALENT_DIST>  (475) 
4.5

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3865   20.9038   -5.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   19.7315   -5.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   19.3259   -5.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   20.3511   -6.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   20.1377   -5.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739   18.7059   -5.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   17.7375   -5.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   16.3783   -5.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   15.7645   -4.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   16.5089   -3.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   15.8609   -2.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   14.5432   -2.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   13.8592   -3.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   12.5053   -3.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   12.1537   -4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   13.2992   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   14.3858   -4.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   13.3393   -5.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   11.1211   -4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   11.8649   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   16.4856   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   15.8511   -5.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   17.9226   -5.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   17.2772   -5.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   17.6174   -6.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   17.9084   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   18.5990   -4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   18.4890   -6.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   20.8291   -5.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   20.3853   -4.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   20.4197   -7.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   20.6320   -8.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   21.2078   -7.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   19.4683   -7.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   21.3317   -5.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292   18.6823   -5.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   18.6046   -6.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   19.3043   -6.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   17.8564   -6.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   18.0031   -4.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (476) 
26

>  <CG3:LigDesolv>  (476) 
3.27007

>  <CG3:Clash>  (476) 
0.28334

>  <Binding Affinity Score>  (476) 
-24.45

>  <CG4:HB>  (476) 
-1.92196

>  <FredScore>  (476) 
-7.307479

>  <CG3:Steric>  (476) 
-9.463371

>  <CG3:LigDesolvHB>  (476) 
-1.678815

>  <ID>  (476) 
13

>  <Unaligned Pharm. Score>  (476) 
37.26

>  <CG3:ProDesolv>  (476) 
2.203259

>  <IC50>  (476) 
2478

>  <COVALENT_DIST>  (476) 
6.44

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7118   18.0088   -4.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   17.9939   -5.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   16.9871   -6.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   16.9550   -7.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   16.0893   -7.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   16.2333   -6.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   15.8309   -5.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   14.4999   -5.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   14.2244   -4.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   15.2317   -4.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   14.9093   -3.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   13.6959   -3.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   12.7398   -3.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   11.4050   -3.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   10.7261   -3.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   11.6393   -4.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   12.9192   -4.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   11.4011   -4.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    9.6549   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   10.9859   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   15.7387   -3.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   13.7323   -5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   15.8571   -5.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   15.9230   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   14.9507   -5.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   16.5280   -4.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   17.2787   -6.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   15.6213   -6.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   15.0450   -8.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   16.4119   -8.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   16.4528   -8.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   17.1096   -8.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   16.4455   -9.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   15.4450   -8.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   17.9586   -8.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   19.1286   -6.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   20.1017   -5.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   20.0524   -4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   20.9600   -6.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   19.1421   -7.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (477) 
27

>  <CG3:LigDesolv>  (477) 
4.188944

>  <CG3:Clash>  (477) 
0.65633

>  <Binding Affinity Score>  (477) 
-23.16

>  <CG4:HB>  (477) 
-2.171319

>  <FredScore>  (477) 
-7.064474

>  <CG3:Steric>  (477) 
-8.586845

>  <CG3:LigDesolvHB>  (477) 
-3.361418

>  <ID>  (477) 
13

>  <Unaligned Pharm. Score>  (477) 
-1.0

>  <CG3:ProDesolv>  (477) 
2.209834

>  <IC50>  (477) 
2478

>  <COVALENT_DIST>  (477) 
5.61

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0921   20.0159   -7.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   19.3997   -6.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   18.2350   -6.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   17.9580   -8.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   17.3434   -8.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   16.1636   -7.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   16.5853   -5.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   15.4429   -4.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   14.9608   -4.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   15.8110   -4.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   15.2896   -3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   14.0092   -3.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   13.2159   -3.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   11.8655   -3.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   11.3838   -3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   12.4409   -4.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   13.6070   -4.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   12.3714   -4.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   10.3330   -3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   11.3106   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   15.9969   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   14.9747   -4.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   17.1668   -5.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   17.5431   -4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   16.3958   -5.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   17.3445   -5.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   15.8167   -7.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   15.3280   -7.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   17.0273   -9.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   18.1164   -7.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   17.0926   -8.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   17.5939   -8.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   16.9350   -9.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   16.1321   -8.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   18.9087   -8.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   19.9257   -5.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   20.2742   -4.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   20.1695   -5.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   20.6664   -3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   20.0151   -4.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (478) 
28

>  <CG3:LigDesolv>  (478) 
3.294147

>  <CG3:Clash>  (478) 
0.655928

>  <Binding Affinity Score>  (478) 
-26.88

>  <CG4:HB>  (478) 
-2.531679

>  <FredScore>  (478) 
-7.008156

>  <CG3:Steric>  (478) 
-7.348687

>  <CG3:LigDesolvHB>  (478) 
-3.3866

>  <ID>  (478) 
13

>  <Unaligned Pharm. Score>  (478) 
-1.0

>  <CG3:ProDesolv>  (478) 
2.308734

>  <IC50>  (478) 
2478

>  <COVALENT_DIST>  (478) 
4.43

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.4750   21.9811   -4.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   20.8198   -3.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   19.6844   -4.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   19.8758   -5.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   18.9246   -6.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   17.4743   -6.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   17.3728   -5.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   16.0036   -4.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   15.4805   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   16.2663   -4.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   15.7070   -3.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   14.4441   -3.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   13.7152   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   12.3978   -3.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   11.9810   -3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   13.0469   -3.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   14.1511   -3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   13.0234   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   10.9644   -3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   11.8225   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   16.3629   -3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   15.3993   -5.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   18.2941   -4.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   18.2526   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   17.9569   -3.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   17.6518   -5.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   16.8581   -7.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   17.0982   -5.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   18.9986   -7.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   19.2421   -7.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   19.7653   -5.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   20.4973   -4.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   19.9529   -5.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   18.7670   -4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   20.8971   -6.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   20.6173   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   21.5289   -2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   22.4011   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   21.4356   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   19.7346   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (479) 
29

>  <CG3:LigDesolv>  (479) 
3.197269

>  <CG3:Clash>  (479) 
0.576283

>  <Binding Affinity Score>  (479) 
-21.68

>  <CG4:HB>  (479) 
-2.50006

>  <FredScore>  (479) 
-6.979685

>  <CG3:Steric>  (479) 
-6.915524

>  <CG3:LigDesolvHB>  (479) 
-3.348051

>  <ID>  (479) 
13

>  <Unaligned Pharm. Score>  (479) 
37.63

>  <CG3:ProDesolv>  (479) 
2.010398

>  <IC50>  (479) 
2478

>  <COVALENT_DIST>  (479) 
5.49

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.0936   21.8704   -3.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   20.6981   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   19.5860   -4.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   19.8174   -5.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   18.8915   -6.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   17.4289   -6.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   17.2866   -5.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   15.9054   -4.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   15.3521   -4.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   16.1179   -4.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   15.5293   -3.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   14.2540   -3.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   13.5461   -3.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   12.2232   -3.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   11.8330   -3.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   12.9216   -3.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   14.0126   -3.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   12.9217   -4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   10.8167   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   11.6275   -2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   16.1698   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   15.3157   -4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   18.1824   -3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   18.1128   -3.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   17.8436   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   17.5632   -5.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   16.8305   -7.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   17.0567   -5.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   18.9945   -7.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   19.2087   -7.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   19.7141   -4.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   20.4289   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   19.9310   -5.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   18.7089   -4.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   20.8462   -5.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   20.4549   -2.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   21.3454   -2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   22.2303   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   21.2219   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   19.5604   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (480) 
30

>  <CG3:LigDesolv>  (480) 
3.454356

>  <CG3:Clash>  (480) 
0.658773

>  <Binding Affinity Score>  (480) 
-25.75

>  <CG4:HB>  (480) 
-2.670275

>  <FredScore>  (480) 
-6.924904

>  <CG3:Steric>  (480) 
-6.975643

>  <CG3:LigDesolvHB>  (480) 
-3.54216

>  <ID>  (480) 
13

>  <Unaligned Pharm. Score>  (480) 
-1.0

>  <CG3:ProDesolv>  (480) 
2.150044

>  <IC50>  (480) 
2478

>  <COVALENT_DIST>  (480) 
5.81

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5687   19.7402   -4.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   19.5493   -5.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   18.3091   -5.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   18.0413   -6.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   16.5701   -6.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   16.0340   -7.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   16.1250   -5.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   14.8270   -5.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   14.4709   -4.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   15.3614   -4.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   14.9640   -4.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   13.7757   -3.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   12.9367   -3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   11.6557   -3.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   11.0968   -3.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   12.0331   -4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   13.2033   -4.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   11.8818   -4.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   10.0838   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   11.1946   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   15.7006   -4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   14.1467   -5.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   17.1350   -4.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   17.4098   -4.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   16.7036   -4.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   16.4282   -6.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   16.6055   -7.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   14.9888   -7.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   15.9538   -5.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   16.5118   -7.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   18.4059   -5.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   19.4614   -4.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   18.2044   -5.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915   17.8122   -4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   18.6535   -6.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   20.7191   -5.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   21.7220   -6.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   21.6711   -6.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   22.6067   -6.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   20.7334   -5.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (481) 
31

>  <CG3:LigDesolv>  (481) 
4.048873

>  <CG3:Clash>  (481) 
0.523112

>  <Binding Affinity Score>  (481) 
-21.69

>  <CG4:HB>  (481) 
-2.400824

>  <FredScore>  (481) 
-6.704765

>  <CG3:Steric>  (481) 
-7.579389

>  <CG3:LigDesolvHB>  (481) 
-3.278998

>  <ID>  (481) 
13

>  <Unaligned Pharm. Score>  (481) 
-1.0

>  <CG3:ProDesolv>  (481) 
1.982461

>  <IC50>  (481) 
2478

>  <COVALENT_DIST>  (481) 
2.5

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4878   20.9867   -7.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   20.2718   -6.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   19.0577   -6.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   18.8132   -7.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   18.0759   -7.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   16.8387   -6.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   17.2195   -5.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   16.0291   -4.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   15.4140   -4.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   16.1542   -3.8224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   15.5051   -3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   14.1900   -3.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   13.5103   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   12.1598   -3.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   11.8119   -3.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   12.9563   -4.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   14.0383   -3.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   12.9987   -4.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   10.7825   -3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   11.5192   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   16.1264   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   15.6285   -4.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   17.9241   -5.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   18.2614   -4.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   17.2368   -5.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   17.8913   -5.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   16.3997   -6.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   16.0824   -7.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   17.7924   -8.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   18.7637   -7.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   18.0850   -8.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   18.6716   -8.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   17.9525   -9.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   17.1120   -8.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   19.7825   -8.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   20.7279   -4.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   20.9389   -4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   20.7756   -4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   21.2739   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   20.8793   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (482) 
32

>  <CG3:LigDesolv>  (482) 
3.390157

>  <CG3:Clash>  (482) 
0.603289

>  <Binding Affinity Score>  (482) 
-23.86

>  <CG4:HB>  (482) 
-2.510618

>  <FredScore>  (482) 
-6.662675

>  <CG3:Steric>  (482) 
-7.224053

>  <CG3:LigDesolvHB>  (482) 
-3.064157

>  <ID>  (482) 
13

>  <Unaligned Pharm. Score>  (482) 
38.23

>  <CG3:ProDesolv>  (482) 
2.142707

>  <IC50>  (482) 
2478

>  <COVALENT_DIST>  (482) 
4.24

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.9539   20.5471   -4.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   19.4666   -3.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   18.2412   -4.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   18.1990   -5.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   17.2749   -6.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   15.9011   -6.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   16.0546   -5.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   14.7492   -4.9112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   14.4798   -4.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   15.4696   -4.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   15.1541   -3.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   13.9632   -3.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   13.0237   -3.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   11.7133   -3.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   11.0457   -3.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   11.9414   -3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   13.1986   -4.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   11.7067   -4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    9.9940   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   11.3025   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   15.9692   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   13.9952   -4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   16.9474   -4.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   17.1007   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   16.4664   -3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   16.4996   -5.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   15.3156   -7.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   15.3599   -5.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   17.1618   -7.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   17.7469   -7.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   17.8284   -4.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   18.5437   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   17.8455   -5.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   16.8318   -4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   19.2076   -5.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   19.4688   -2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   20.5540   -2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   21.4156   -3.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   20.6153   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   18.5903   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (483) 
33

>  <CG3:LigDesolv>  (483) 
3.132272

>  <CG3:Clash>  (483) 
0.808674

>  <Binding Affinity Score>  (483) 
-24.9

>  <CG4:HB>  (483) 
-2.266912

>  <FredScore>  (483) 
-6.580004

>  <CG3:Steric>  (483) 
-6.60897

>  <CG3:LigDesolvHB>  (483) 
-3.299827

>  <ID>  (483) 
13

>  <Unaligned Pharm. Score>  (483) 
-1.0

>  <CG3:ProDesolv>  (483) 
1.654759

>  <IC50>  (483) 
2478

>  <COVALENT_DIST>  (483) 
5.67

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3286   18.5539   -7.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138   18.3381   -5.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   18.5035   -5.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   19.1507   -6.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   19.7542   -5.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   18.7262   -4.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   17.8531   -3.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   16.4572   -4.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   15.6750   -3.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   16.2119   -2.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   15.4051   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   14.1061   -2.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   13.6316   -3.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   12.3508   -3.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   12.2212   -4.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   13.4374   -4.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   14.3376   -4.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   13.6454   -5.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   11.2767   -5.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   11.6149   -3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   15.8653   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   16.0358   -4.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   18.2416   -4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   19.1262   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   17.4433   -3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   17.9459   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   19.2531   -3.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   18.0902   -5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   20.2077   -6.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   20.5636   -4.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   18.1954   -7.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   17.8456   -7.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   18.7157   -7.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   17.3444   -6.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   19.9869   -6.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   17.8884   -5.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0870   17.1628   -5.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   16.9120   -6.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   16.8040   -4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   18.1589   -3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (484) 
34

>  <CG3:LigDesolv>  (484) 
4.331645

>  <CG3:Clash>  (484) 
0.377488

>  <Binding Affinity Score>  (484) 
-24.92

>  <CG4:HB>  (484) 
-2.110002

>  <FredScore>  (484) 
-6.423972

>  <CG3:Steric>  (484) 
-8.875559

>  <CG3:LigDesolvHB>  (484) 
-1.909713

>  <ID>  (484) 
13

>  <Unaligned Pharm. Score>  (484) 
37.07

>  <CG3:ProDesolv>  (484) 
1.762168

>  <IC50>  (484) 
2478

>  <COVALENT_DIST>  (484) 
7.28

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1519   21.9482   -4.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   20.7682   -4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   19.6921   -4.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   19.9937   -5.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   19.0198   -6.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   17.5605   -6.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   17.3337   -5.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   15.9617   -5.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   15.3126   -4.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   15.9689   -4.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   15.2898   -4.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   14.0173   -3.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   13.4202   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   12.1298   -3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   11.8594   -3.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   12.9930   -4.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   13.9881   -4.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   13.0852   -4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   10.8857   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   11.4783   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   15.8437   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   15.4532   -5.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   18.2792   -4.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   18.1385   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   18.0439   -3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   17.5013   -6.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   16.9196   -7.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   17.2957   -5.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   19.1866   -7.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   19.2308   -7.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   20.0479   -4.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   20.7925   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   20.3149   -5.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   19.0749   -4.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   20.9958   -6.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   20.4752   -2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   21.2757   -2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   22.1251   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   21.1120   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   19.6185   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (485) 
35

>  <CG3:LigDesolv>  (485) 
3.991353

>  <CG3:Clash>  (485) 
0.53446

>  <Binding Affinity Score>  (485) 
-21.25

>  <CG4:HB>  (485) 
-2.661399

>  <FredScore>  (485) 
-6.412345

>  <CG3:Steric>  (485) 
-7.272309

>  <CG3:LigDesolvHB>  (485) 
-3.48354

>  <ID>  (485) 
13

>  <Unaligned Pharm. Score>  (485) 
-1.0

>  <CG3:ProDesolv>  (485) 
2.47909

>  <IC50>  (485) 
2478

>  <COVALENT_DIST>  (485) 
5.6

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.6716   19.8982   -2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   19.8910   -3.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   18.7617   -4.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   18.8729   -5.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   18.1020   -6.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   16.6719   -6.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   16.6764   -5.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   15.3127   -5.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   14.9535   -4.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   15.9058   -4.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   15.5024   -3.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   14.2539   -3.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   13.3554   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   12.0049   -3.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   11.3991   -3.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   12.3758   -4.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   13.6197   -4.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   12.2026   -4.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   10.3283   -3.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   11.5290   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   16.2894   -3.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   14.5851   -5.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   17.4141   -4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   17.4719   -3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   16.8676   -3.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   17.1708   -5.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   16.1991   -7.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   16.0895   -6.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   18.0929   -7.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   18.6318   -7.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279   18.4478   -4.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   19.0599   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   18.5776   -5.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   17.4029   -4.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   19.9288   -5.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   21.1715   -4.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   21.7903   -3.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   21.3534   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   22.7324   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   21.5755   -4.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (486) 
36

>  <CG3:LigDesolv>  (486) 
3.879897

>  <CG3:Clash>  (486) 
0.701497

>  <Binding Affinity Score>  (486) 
-21.57

>  <CG4:HB>  (486) 
-2.447176

>  <FredScore>  (486) 
-6.395544

>  <CG3:Steric>  (486) 
-7.087363

>  <CG3:LigDesolvHB>  (486) 
-3.379579

>  <ID>  (486) 
13

>  <Unaligned Pharm. Score>  (486) 
-1.0

>  <CG3:ProDesolv>  (486) 
1.93718

>  <IC50>  (486) 
2478

>  <COVALENT_DIST>  (486) 
5.29

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.0653   20.6302   -2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   20.5097   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   19.3312   -4.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   19.4437   -5.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   18.4432   -6.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   17.0207   -6.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   16.9990   -5.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   15.6567   -4.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   15.1930   -4.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   16.0148   -4.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   15.5132   -4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   14.2781   -3.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   13.5112   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   12.2081   -3.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   11.7418   -3.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   12.7608   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   13.8870   -4.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   12.6923   -4.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   10.7276   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   11.6738   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   16.1968   -4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   15.0264   -4.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   17.9700   -4.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   17.9833   -3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   17.6389   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   17.2799   -6.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   16.3694   -7.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   16.6398   -5.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   18.4604   -7.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   18.7585   -7.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   19.3223   -4.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   20.0877   -4.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   19.4521   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   18.3406   -4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   20.4475   -6.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   21.6942   -5.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   21.6210   -6.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   20.7034   -6.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   22.4569   -6.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   22.5915   -4.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (487) 
37

>  <CG3:LigDesolv>  (487) 
3.729049

>  <CG3:Clash>  (487) 
0.574746

>  <Binding Affinity Score>  (487) 
-21.34

>  <CG4:HB>  (487) 
-2.531386

>  <FredScore>  (487) 
-6.365217

>  <CG3:Steric>  (487) 
-6.94754

>  <CG3:LigDesolvHB>  (487) 
-3.494387

>  <ID>  (487) 
13

>  <Unaligned Pharm. Score>  (487) 
37.49

>  <CG3:ProDesolv>  (487) 
2.304299

>  <IC50>  (487) 
2478

>  <COVALENT_DIST>  (487) 
2.47

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3219   19.4825   -7.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   18.3274   -7.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   17.7577   -5.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   18.6455   -4.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   17.9676   -3.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   16.5876   -3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   15.7187   -4.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   14.4328   -4.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   14.2722   -4.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   15.3568   -4.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   15.1454   -3.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   13.9783   -3.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   12.9413   -3.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   11.6257   -3.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   10.8448   -3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   11.6722   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   13.0038   -3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   11.3441   -3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    9.7711   -3.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   11.2839   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   16.0347   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   13.6087   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   16.3750   -5.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   15.7553   -6.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   16.4250   -5.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   15.5514   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   16.1263   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   16.6841   -3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   18.6004   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858   17.8680   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   19.1828   -4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   19.7067   -5.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   19.8689   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   18.3558   -4.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   19.5180   -5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   17.4922   -8.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   17.7083   -9.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   18.4863   -9.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   17.1280  -10.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   16.7258   -8.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (488) 
38

>  <CG3:LigDesolv>  (488) 
3.134974

>  <CG3:Clash>  (488) 
0.680865

>  <Binding Affinity Score>  (488) 
-15.23

>  <CG4:HB>  (488) 
-1.930958

>  <FredScore>  (488) 
-6.315107

>  <CG3:Steric>  (488) 
-7.201555

>  <CG3:LigDesolvHB>  (488) 
-2.787457

>  <ID>  (488) 
13

>  <Unaligned Pharm. Score>  (488) 
-1.0

>  <CG3:ProDesolv>  (488) 
1.789025

>  <IC50>  (488) 
2478

>  <COVALENT_DIST>  (488) 
5.19

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.0245   19.8374   -7.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   18.9759   -7.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   17.6862   -6.9830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   17.3863   -7.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   15.9693   -8.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   14.9072   -7.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   15.2551   -6.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   14.2768   -5.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   14.0376   -4.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   15.0396   -4.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   14.7537   -4.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   13.5825   -3.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   12.6294   -3.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   11.3327   -3.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   10.6446   -3.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   11.5130   -4.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   12.7743   -4.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   11.2576   -4.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    9.5996   -3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   10.9440   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   15.5779   -4.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   13.7413   -5.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   16.6545   -5.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   16.8807   -5.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   16.6983   -5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   15.2116   -7.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   13.9300   -7.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   14.8353   -6.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   15.7336   -9.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   15.9322   -9.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   17.6445   -7.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   18.6759   -6.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   17.4635   -7.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341   16.9782   -6.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   18.0819   -8.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   19.3398   -5.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   19.1175   -6.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   18.6764   -7.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   19.3632   -5.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   19.7773   -5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (489) 
39

>  <CG3:LigDesolv>  (489) 
4.055254

>  <CG3:Clash>  (489) 
0.581669

>  <Binding Affinity Score>  (489) 
-16.38

>  <CG4:HB>  (489) 
-2.093224

>  <FredScore>  (489) 
-6.274538

>  <CG3:Steric>  (489) 
-8.180313

>  <CG3:LigDesolvHB>  (489) 
-3.132279

>  <ID>  (489) 
13

>  <Unaligned Pharm. Score>  (489) 
-1.0

>  <CG3:ProDesolv>  (489) 
2.494355

>  <IC50>  (489) 
2478

>  <COVALENT_DIST>  (489) 
3.38

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3826   20.6488   -3.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   20.6305   -4.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   19.5024   -4.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   19.6905   -6.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   18.7985   -7.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   17.3414   -6.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   17.2508   -5.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   15.8711   -5.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   15.3785   -4.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   16.2064   -4.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   15.6755   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   14.4050   -3.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   13.6339   -3.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   12.2982   -3.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   11.8377   -3.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   12.8936   -4.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   14.0369   -4.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   12.8380   -4.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   10.8009   -3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   11.7393   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   16.3649   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   15.2354   -5.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   18.1116   -4.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   18.0853   -3.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   17.7120   -4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   17.5918   -6.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   16.7719   -7.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   16.9061   -6.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   18.8626   -8.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   19.1784   -7.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   19.4925   -5.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   20.1853   -4.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   19.6781   -6.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   18.4728   -5.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   20.7300   -6.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   21.8895   -4.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   21.9204   -5.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   21.0315   -6.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   22.8148   -6.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   22.7551   -4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (490) 
40

>  <CG3:LigDesolv>  (490) 
3.954993

>  <CG3:Clash>  (490) 
0.511124

>  <Binding Affinity Score>  (490) 
-18.86

>  <CG4:HB>  (490) 
-2.428656

>  <FredScore>  (490) 
-6.059304

>  <CG3:Steric>  (490) 
-7.499785

>  <CG3:LigDesolvHB>  (490) 
-3.007121

>  <ID>  (490) 
13

>  <Unaligned Pharm. Score>  (490) 
38.04

>  <CG3:ProDesolv>  (490) 
2.410142

>  <IC50>  (490) 
2478

>  <COVALENT_DIST>  (490) 
2.61

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8114   19.9917   -5.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   19.7864   -5.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   18.5606   -5.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   18.2736   -6.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   16.7736   -6.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   16.1619   -7.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   16.3137   -6.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   15.0663   -5.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   14.7367   -4.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   15.6059   -4.9824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   15.2361   -4.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   14.0948   -3.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   13.2748   -3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   12.0406   -3.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   11.4885   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   12.3816   -3.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   13.5177   -4.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   12.2244   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   10.5104   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   11.6051   -2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   15.9546   -4.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   14.4027   -5.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   17.4211   -5.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   17.7121   -4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   17.0709   -4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   16.5508   -6.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   16.6483   -8.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   15.0960   -7.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   16.2381   -5.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   16.6678   -7.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   18.7448   -5.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   19.8162   -5.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   18.5265   -5.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   18.2282   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   18.8113   -7.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   20.9206   -6.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   21.8596   -7.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   21.7838   -7.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   22.7155   -7.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   20.9615   -6.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (491) 
41

>  <CG3:LigDesolv>  (491) 
3.875565

>  <CG3:Clash>  (491) 
0.447756

>  <Binding Affinity Score>  (491) 
-16.34

>  <CG4:HB>  (491) 
-2.280056

>  <FredScore>  (491) 
-5.980579

>  <CG3:Steric>  (491) 
-6.734382

>  <CG3:LigDesolvHB>  (491) 
-3.206624

>  <ID>  (491) 
13

>  <Unaligned Pharm. Score>  (491) 
37.06

>  <CG3:ProDesolv>  (491) 
1.917161

>  <IC50>  (491) 
2478

>  <COVALENT_DIST>  (491) 
2.28

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0434   20.4627   -2.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   20.4156   -4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   19.3278   -4.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   19.6102   -5.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   18.6252   -6.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   17.1706   -6.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   16.9636   -5.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   15.5961   -5.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   14.9619   -4.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   15.6295   -4.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   14.9648   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   13.6972   -3.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   13.0884   -3.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   11.7991   -3.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   11.5145   -3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   12.6377   -4.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   13.6409   -4.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   12.7177   -4.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   10.5394   -3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   11.1575   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   15.5275   -3.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   15.0793   -5.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   17.9203   -4.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   17.7934   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   17.6838   -3.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   17.1343   -6.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   16.5221   -7.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   16.9021   -5.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   18.7778   -7.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   18.8383   -7.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   19.6585   -5.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   20.4107   -4.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   19.9115   -5.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   18.6876   -4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   20.6100   -6.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   21.5898   -4.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   21.4327   -6.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   20.4557   -6.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   22.2566   -6.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   22.5479   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (492) 
42

>  <CG3:LigDesolv>  (492) 
4.487428

>  <CG3:Clash>  (492) 
0.564929

>  <Binding Affinity Score>  (492) 
-15.63

>  <CG4:HB>  (492) 
-2.52385

>  <FredScore>  (492) 
-5.618182

>  <CG3:Steric>  (492) 
-7.701694

>  <CG3:LigDesolvHB>  (492) 
-3.081798

>  <ID>  (492) 
13

>  <Unaligned Pharm. Score>  (492) 
-1.0

>  <CG3:ProDesolv>  (492) 
2.636803

>  <IC50>  (492) 
2478

>  <COVALENT_DIST>  (492) 
2.7

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7162   21.2062   -5.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   20.0816   -4.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   18.8859   -5.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   18.9689   -6.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   17.9272   -7.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   16.5215   -6.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   16.5265   -5.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   15.2021   -5.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   14.7502   -4.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   15.5670   -4.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   15.0773   -4.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   13.8589   -3.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   13.0963   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   11.8092   -3.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   11.3424   -3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   12.3449   -4.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   13.4611   -4.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   12.2721   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   10.3397   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   11.2853   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   15.7565   -4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   14.5759   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   17.5394   -4.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   17.5678   -4.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   17.2368   -4.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   16.7823   -6.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   15.8390   -7.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   16.1639   -6.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   17.9263   -8.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   18.2155   -8.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   18.8792   -5.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   19.6718   -4.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   18.9869   -6.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   17.9148   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   19.9561   -6.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   19.9954   -3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   20.9464   -3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   21.7655   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   20.9377   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   19.1630   -2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (493) 
43

>  <CG3:LigDesolv>  (493) 
3.786033

>  <CG3:Clash>  (493) 
0.603176

>  <Binding Affinity Score>  (493) 
-19.62

>  <CG4:HB>  (493) 
-2.461856

>  <FredScore>  (493) 
-5.58671

>  <CG3:Steric>  (493) 
-6.142501

>  <CG3:LigDesolvHB>  (493) 
-3.437609

>  <ID>  (493) 
13

>  <Unaligned Pharm. Score>  (493) 
-1.0

>  <CG3:ProDesolv>  (493) 
2.066047

>  <IC50>  (493) 
2478

>  <COVALENT_DIST>  (493) 
4.71

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.0887   22.2074   -3.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   21.1636   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   20.2087   -3.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   20.6901   -4.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   19.8049   -6.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   18.3226   -5.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   17.9057   -4.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   16.5134   -4.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   15.7154   -4.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   16.2351   -4.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   15.4135   -3.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   14.1144   -3.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   13.6573   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   12.3810   -3.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   12.2709   -3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   13.4945   -3.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   14.3798   -3.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   13.7172   -3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   11.3331   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   11.6362   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   15.8602   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   16.1057   -4.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   18.7631   -3.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   18.4848   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   18.5731   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   18.0111   -5.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   17.7396   -6.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   18.1264   -5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   20.1088   -6.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   19.9622   -6.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   20.8437   -4.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   21.5253   -3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   21.2409   -4.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   19.8744   -3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   21.6927   -5.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   20.9127   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   21.3619   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   21.9013   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   21.2088    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   20.3712   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (494) 
44

>  <CG3:LigDesolv>  (494) 
4.242566

>  <CG3:Clash>  (494) 
0.576938

>  <Binding Affinity Score>  (494) 
-22.1

>  <CG4:HB>  (494) 
-2.620991

>  <FredScore>  (494) 
-5.465901

>  <CG3:Steric>  (494) 
-6.92453

>  <CG3:LigDesolvHB>  (494) 
-3.268095

>  <ID>  (494) 
13

>  <Unaligned Pharm. Score>  (494) 
37.06

>  <CG3:ProDesolv>  (494) 
2.528211

>  <IC50>  (494) 
2478

>  <COVALENT_DIST>  (494) 
6.73

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1709   21.1324   -2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   21.2431   -3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   20.2122   -4.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   20.5535   -5.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   19.7712   -6.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   18.2742   -6.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   18.0279   -5.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   16.6087   -5.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   16.0058   -4.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   16.7564   -4.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   16.1190   -3.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   14.8067   -3.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   14.1161   -3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   12.7652   -3.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   12.4047   -4.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   13.5414   -4.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   14.6317   -4.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   13.5735   -5.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   11.3729   -4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   12.1323   -3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   16.7485   -3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   16.0294   -5.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   18.7783   -4.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   18.6452   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   18.3676   -3.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   18.3647   -5.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   17.7822   -7.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   17.8496   -6.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   19.9460   -7.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   20.1548   -7.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   20.3744   -5.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   20.9921   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   20.6719   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   19.3315   -5.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   21.6177   -5.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   22.5572   -4.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   22.6383   -5.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   21.7493   -5.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   23.5745   -5.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   23.4210   -3.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (495) 
45

>  <CG3:LigDesolv>  (495) 
3.65256

>  <CG3:Clash>  (495) 
0.529014

>  <Binding Affinity Score>  (495) 
-12.82

>  <CG4:HB>  (495) 
-1.997936

>  <FredScore>  (495) 
-5.211642

>  <CG3:Steric>  (495) 
-6.674468

>  <CG3:LigDesolvHB>  (495) 
-2.917534

>  <ID>  (495) 
13

>  <Unaligned Pharm. Score>  (495) 
36.93

>  <CG3:ProDesolv>  (495) 
2.196722

>  <IC50>  (495) 
2478

>  <COVALENT_DIST>  (495) 
3.41

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2173   21.3215   -5.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   20.3038   -4.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   19.0766   -5.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   19.0935   -6.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   18.0149   -7.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   16.6372   -6.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   16.7087   -5.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   15.4114   -5.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   15.0106   -4.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   15.8548   -4.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   15.4150   -4.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   14.2240   -3.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   13.4321   -3.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   12.1613   -3.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   11.6547   -3.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   12.6145   -4.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   13.7454   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   12.5044   -4.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   10.6574   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   11.6734   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   16.1151   -4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   14.7654   -5.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   17.7590   -4.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   17.8330   -4.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   17.4621   -4.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   16.9656   -6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   15.9282   -7.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   16.2764   -6.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   17.9666   -8.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   18.3007   -8.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   18.9945   -5.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   19.8118   -5.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   19.0537   -6.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   18.0472   -5.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   20.0628   -7.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   20.3947   -3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   20.7539   -2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   20.9740   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   20.8381   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   20.1677   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (496) 
46

>  <CG3:LigDesolv>  (496) 
3.848365

>  <CG3:Clash>  (496) 
0.684154

>  <Binding Affinity Score>  (496) 
-21.22

>  <CG4:HB>  (496) 
-2.531092

>  <FredScore>  (496) 
-4.919216

>  <CG3:Steric>  (496) 
-5.603622

>  <CG3:LigDesolvHB>  (496) 
-3.382611

>  <ID>  (496) 
13

>  <Unaligned Pharm. Score>  (496) 
37.35

>  <CG3:ProDesolv>  (496) 
2.065591

>  <IC50>  (496) 
2478

>  <COVALENT_DIST>  (496) 
5.22

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.8537   15.4172   -6.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   16.3654   -6.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   16.3031   -6.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   17.4691   -7.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   17.7496   -6.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   16.5052   -6.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   15.4013   -6.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   14.2037   -6.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   14.0155   -5.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   15.0826   -4.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   14.8446   -4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   13.6655   -3.6751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   12.6469   -4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   11.3256   -3.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   10.5684   -4.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   11.4169   -5.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   12.7373   -4.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   11.1100   -5.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    9.4944   -4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   10.9651   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   15.7203   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   13.4654   -6.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   15.0933   -6.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   14.3749   -5.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   14.6321   -7.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   15.7188   -5.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   16.7531   -6.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   16.1762   -7.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   18.5300   -7.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   18.1475   -5.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   17.2966   -8.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   17.1610   -9.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   18.1805   -9.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   16.4254   -9.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   18.3572   -7.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8547   17.6620   -6.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4577   18.2315   -5.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4425   17.7437   -4.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9746   19.1822   -5.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8485   18.1172   -7.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (497) 
47

>  <CG3:LigDesolv>  (497) 
3.540482

>  <CG3:Clash>  (497) 
0.624249

>  <Binding Affinity Score>  (497) 
-17.51

>  <CG4:HB>  (497) 
-1.85297

>  <FredScore>  (497) 
-4.899165

>  <CG3:Steric>  (497) 
-7.277771

>  <CG3:LigDesolvHB>  (497) 
-2.202162

>  <ID>  (497) 
13

>  <Unaligned Pharm. Score>  (497) 
0.0

>  <CG3:ProDesolv>  (497) 
2.269007

>  <IC50>  (497) 
2478

>  <COVALENT_DIST>  (497) 
7.98

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.5774   21.2022   -1.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   21.3663   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   20.4884   -3.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   21.0703   -4.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271   20.2564   -5.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   18.7668   -5.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   18.2449   -4.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   16.8455   -4.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   15.9734   -4.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   16.4225   -4.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   15.5303   -3.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   14.2205   -3.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   13.8357   -3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   12.5694   -3.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   12.5410   -3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   13.8076   -3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   14.6352   -3.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   14.0962   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   11.6235   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   11.7787   -3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   15.9215   -3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   16.4897   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   19.0312   -3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   18.6789   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   18.8521   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   18.3301   -5.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   18.2324   -6.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   18.5957   -5.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   20.6353   -6.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   20.3983   -6.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   21.2577   -3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   21.8891   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   21.7276   -4.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   20.2899   -3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   22.0727   -4.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   22.5719   -3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   22.4229   -4.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   21.4296   -5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   23.2696   -5.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   23.5457   -3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (498) 
48

>  <CG3:LigDesolv>  (498) 
4.503586

>  <CG3:Clash>  (498) 
0.459659

>  <Binding Affinity Score>  (498) 
-18.13

>  <CG4:HB>  (498) 
-2.5191

>  <FredScore>  (498) 
-4.816225

>  <CG3:Steric>  (498) 
-7.312251

>  <CG3:LigDesolvHB>  (498) 
-3.176046

>  <ID>  (498) 
13

>  <Unaligned Pharm. Score>  (498) 
36.68

>  <CG3:ProDesolv>  (498) 
3.227927

>  <IC50>  (498) 
2478

>  <COVALENT_DIST>  (498) 
4.47

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8776   19.5335   -5.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   19.1625   -6.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   17.8294   -6.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   17.3502   -7.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   15.9113   -8.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   15.6769   -8.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   15.9178   -6.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   14.6527   -6.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   14.4922   -5.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   15.5559   -5.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   15.3458   -4.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   14.1982   -3.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   13.1813   -4.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   11.8885   -3.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   11.1238   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   11.9385   -4.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   13.2454   -4.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   11.6182   -5.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   10.0692   -3.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   11.5510   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   16.2180   -4.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   13.8446   -6.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   16.7771   -5.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   17.1979   -5.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   16.1797   -5.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   16.4266   -7.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   16.3479   -9.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   14.6492   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   15.1902   -7.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   15.7571   -8.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   17.4260   -6.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739   18.4550   -6.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   17.0741   -7.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   16.8028   -5.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   17.9830   -8.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   20.2078   -7.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   21.3614   -7.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   21.5209   -7.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   22.1662   -7.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   20.0116   -7.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (499) 
49

>  <CG3:LigDesolv>  (499) 
3.326195

>  <CG3:Clash>  (499) 
0.51926

>  <Binding Affinity Score>  (499) 
-16.88

>  <CG4:HB>  (499) 
-1.845839

>  <FredScore>  (499) 
-4.68368

>  <CG3:Steric>  (499) 
-7.24365

>  <CG3:LigDesolvHB>  (499) 
-1.851239

>  <ID>  (499) 
13

>  <Unaligned Pharm. Score>  (499) 
36.36

>  <CG3:ProDesolv>  (499) 
2.411592

>  <IC50>  (499) 
2478

>  <COVALENT_DIST>  (499) 
3.08

$$$$
13
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6625   21.0806   -2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   20.1555   -2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   19.3353   -3.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   19.8447   -5.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   19.4508   -6.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   17.9656   -6.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   17.5679   -5.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   16.1442   -5.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   15.5361   -4.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   16.2216   -4.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   15.5821   -3.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   14.3247   -3.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   13.6973   -3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   12.4121   -3.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   12.1041   -3.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   13.2080   -4.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   14.2233   -4.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   13.2675   -4.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   11.1282   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   11.7880   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   16.1586   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   15.5652   -5.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   17.9270   -4.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   17.7140   -3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   17.3139   -3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   18.0902   -5.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   17.7610   -7.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   17.3789   -6.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   19.7259   -7.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   20.0284   -6.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   19.4041   -5.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   19.7559   -4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   19.8231   -5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   18.3191   -5.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   20.9411   -5.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   19.8898   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   19.9650   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   20.2174   -3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   19.7808   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   19.6407   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (500) 
50

>  <CG3:LigDesolv>  (500) 
4.25406

>  <CG3:Clash>  (500) 
0.873738

>  <Binding Affinity Score>  (500) 
-22.95

>  <CG4:HB>  (500) 
-2.54987

>  <FredScore>  (500) 
-3.74282

>  <CG3:Steric>  (500) 
-4.975948

>  <CG3:LigDesolvHB>  (500) 
-3.288657

>  <ID>  (500) 
13

>  <Unaligned Pharm. Score>  (500) 
37.79

>  <CG3:ProDesolv>  (500) 
1.943856

>  <IC50>  (500) 
2478

>  <COVALENT_DIST>  (500) 
6.24

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6605   15.7166   -6.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   16.4758   -5.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   17.1123   -5.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   17.6038   -6.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   17.3665   -6.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   17.8190   -5.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   17.2102   -3.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   15.7791   -3.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   15.2167   -3.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   16.0166   -3.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   15.4166   -3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   14.0998   -3.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   13.3595   -3.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   11.9910   -3.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   11.5778   -3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   12.6980   -3.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   13.8326   -3.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   12.6903   -3.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   10.5248   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   11.3807   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   16.0852   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   15.1668   -4.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   17.4814   -4.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   18.5502   -4.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   16.9565   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   17.6501   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   18.9129   -5.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   17.5532   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   16.2962   -6.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   17.8806   -7.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   19.0758   -6.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   19.4099   -7.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   19.1877   -7.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   19.6793   -6.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   17.0468   -7.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   16.7344   -5.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867   16.6843   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   16.4571   -6.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7810   16.8649   -4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   16.9581   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (501) 
1

>  <CG3:LigDesolv>  (501) 
3.66808

>  <CG3:Clash>  (501) 
0.285144

>  <Binding Affinity Score>  (501) 
-26.87

>  <CG4:HB>  (501) 
-2.616954

>  <FredScore>  (501) 
-12.534225

>  <CG3:Steric>  (501) 
-12.088672

>  <CG3:LigDesolvHB>  (501) 
-3.469847

>  <ID>  (501) 
14

>  <Unaligned Pharm. Score>  (501) 
-1.0

>  <CG3:ProDesolv>  (501) 
1.688025

>  <IC50>  (501) 
10001

>  <COVALENT_DIST>  (501) 
8.26

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0567   15.9185   -6.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   16.6777   -5.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   17.3142   -5.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   17.8056   -6.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   17.5684   -6.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   18.0209   -5.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   17.4120   -3.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   15.9810   -3.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   15.4186   -3.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   16.2185   -3.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   15.6185   -3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   14.3016   -3.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   13.5613   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   12.1929   -3.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   11.7796   -3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   12.8999   -3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   14.0344   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   12.8922   -3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   10.7267   -3.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   11.5825   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   16.2870   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   15.3687   -4.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   17.6833   -4.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   18.7521   -4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   17.1584   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   17.8519   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   19.1147   -5.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   17.7551   -4.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   16.4981   -6.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   18.0825   -7.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   19.2777   -7.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   19.6118   -7.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   19.3896   -7.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   19.8812   -6.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   17.2487   -7.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   16.9362   -5.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829   16.8862   -5.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   16.6589   -6.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772   17.0668   -4.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921   17.1599   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (502) 
2

>  <CG3:LigDesolv>  (502) 
3.696953

>  <CG3:Clash>  (502) 
0.217093

>  <Binding Affinity Score>  (502) 
-22.98

>  <CG4:HB>  (502) 
-2.395293

>  <FredScore>  (502) 
-12.218906

>  <CG3:Steric>  (502) 
-11.818264

>  <CG3:LigDesolvHB>  (502) 
-3.413291

>  <ID>  (502) 
14

>  <Unaligned Pharm. Score>  (502) 
37.66

>  <CG3:ProDesolv>  (502) 
1.493895

>  <IC50>  (502) 
10001

>  <COVALENT_DIST>  (502) 
8.41

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2537   16.9141   -3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   17.1976   -4.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   17.7407   -4.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   18.1888   -6.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   17.8407   -6.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   18.2368   -5.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   17.6740   -3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   16.2291   -3.9219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   15.5772   -3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   16.2966   -3.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   15.6109   -3.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   14.2764   -3.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   13.6186   -3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   12.2568   -3.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   11.9386   -3.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   13.1140   -3.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   14.1846   -3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   13.1841   -4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   10.9056   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   11.5899   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   16.2164   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   15.6762   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   18.0555   -3.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   19.1347   -3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   17.5615   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   18.0767   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   19.3304   -5.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   17.8935   -5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   16.7599   -6.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   18.3230   -7.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   19.6838   -6.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   19.9884   -7.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   19.8752   -6.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   20.2537   -5.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   17.6674   -7.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533   16.9350   -6.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   15.6859   -6.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   14.8827   -5.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   15.4309   -7.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5423   17.7622   -6.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (503) 
3

>  <CG3:LigDesolv>  (503) 
3.695894

>  <CG3:Clash>  (503) 
0.316561

>  <Binding Affinity Score>  (503) 
-27.15

>  <CG4:HB>  (503) 
-2.692666

>  <FredScore>  (503) 
-11.961017

>  <CG3:Steric>  (503) 
-11.340243

>  <CG3:LigDesolvHB>  (503) 
-3.683719

>  <ID>  (503) 
14

>  <Unaligned Pharm. Score>  (503) 
37.78

>  <CG3:ProDesolv>  (503) 
1.743157

>  <IC50>  (503) 
10001

>  <COVALENT_DIST>  (503) 
7.76

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2308   16.5462   -5.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   16.8594   -5.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   17.4844   -5.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   17.9540   -6.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   17.7011   -6.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   18.1625   -5.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   17.5758   -3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   16.1430   -3.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   15.5682   -3.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   16.3568   -3.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   15.7450   -3.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   14.4258   -3.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   13.6971   -3.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   12.3297   -3.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   11.9297   -3.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   13.0575   -3.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   14.1830   -3.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   13.0605   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   10.8796   -3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   11.7115   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   16.4048   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   15.5390   -4.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   17.8624   -4.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   18.9350   -4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   17.3527   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   18.0223   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   19.2575   -5.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   17.8855   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   16.6271   -6.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   18.1999   -7.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   19.4266   -7.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   19.7445   -7.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   19.5489   -7.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   20.0360   -6.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   17.3909   -7.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   16.5417   -7.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   17.4484   -8.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   18.4003   -7.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   17.2731   -9.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   15.5815   -7.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (504) 
4

>  <CG3:LigDesolv>  (504) 
3.480308

>  <CG3:Clash>  (504) 
0.272019

>  <Binding Affinity Score>  (504) 
-23.86

>  <CG4:HB>  (504) 
-2.664196

>  <FredScore>  (504) 
-11.900028

>  <CG3:Steric>  (504) 
-11.567167

>  <CG3:LigDesolvHB>  (504) 
-3.473512

>  <ID>  (504) 
14

>  <Unaligned Pharm. Score>  (504) 
37.24

>  <CG3:ProDesolv>  (504) 
2.05252

>  <IC50>  (504) 
10001

>  <COVALENT_DIST>  (504) 
6.7

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1720   19.9565   -5.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   18.8526   -4.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   18.5126   -4.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   19.5752   -4.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   19.1124   -5.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   17.6133   -5.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   16.9992   -4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   15.5871   -4.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   15.0975   -3.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   15.9578   -3.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   15.4278   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   14.1300   -3.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   13.3275   -3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   11.9592   -3.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   11.4725   -3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   12.5449   -4.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   13.7254   -3.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   12.4758   -4.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   10.4078   -4.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   11.3957   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   16.1435   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   14.9303   -4.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   17.1798   -4.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   17.0204   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   16.3874   -4.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   17.4873   -3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   17.4490   -5.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   17.1182   -6.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   19.4126   -6.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   19.6677   -5.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   20.2411   -3.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   21.0624   -3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   20.6232   -3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   19.5121   -2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   20.3728   -5.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441   17.8107   -4.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   17.4246   -5.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   17.8729   -6.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640   16.6652   -5.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   17.3876   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (505) 
5

>  <CG3:LigDesolv>  (505) 
3.18852

>  <CG3:Clash>  (505) 
0.40981

>  <Binding Affinity Score>  (505) 
-27.06

>  <CG4:HB>  (505) 
-2.557396

>  <FredScore>  (505) 
-11.821626

>  <CG3:Steric>  (505) 
-11.198208

>  <CG3:LigDesolvHB>  (505) 
-3.365783

>  <ID>  (505) 
14

>  <Unaligned Pharm. Score>  (505) 
-1.0

>  <CG3:ProDesolv>  (505) 
1.701431

>  <IC50>  (505) 
10001

>  <COVALENT_DIST>  (505) 
7.74

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5671   17.1581   -3.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   16.9312   -4.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   17.3078   -5.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   17.1200   -6.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   16.6171   -6.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   17.4186   -6.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   17.5038   -4.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   16.1964   -3.9764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   15.6438   -3.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   16.4511   -3.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   15.8606   -2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   14.5469   -2.7926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   13.7989   -3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   12.4312   -3.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   12.0085   -3.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   13.1220   -3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   14.2619   -3.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   13.1063   -4.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   10.9546   -3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   11.8272   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   16.5349   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   15.6677   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   18.0313   -4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   19.0850   -4.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   17.9930   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   18.1811   -4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   18.4322   -6.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   16.9686   -6.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   15.5633   -6.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   16.6412   -7.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   18.4054   -7.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   18.2383   -8.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   18.6906   -7.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   19.2035   -7.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   16.3550   -7.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891   16.2018   -5.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1637   16.7373   -6.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666   17.6925   -5.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8458   16.2495   -6.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   15.2514   -6.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (506) 
6

>  <CG3:LigDesolv>  (506) 
3.89768

>  <CG3:Clash>  (506) 
0.26304

>  <Binding Affinity Score>  (506) 
-26.5

>  <CG4:HB>  (506) 
-2.476001

>  <FredScore>  (506) 
-11.732604

>  <CG3:Steric>  (506) 
-11.628843

>  <CG3:LigDesolvHB>  (506) 
-3.566642

>  <ID>  (506) 
14

>  <Unaligned Pharm. Score>  (506) 
37.53

>  <CG3:ProDesolv>  (506) 
1.778162

>  <IC50>  (506) 
10001

>  <COVALENT_DIST>  (506) 
8.45

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3568   17.1121   -3.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   17.0079   -4.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   17.4002   -5.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   17.3739   -6.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   16.8619   -6.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   17.5375   -6.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   17.4573   -4.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   16.0834   -4.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   15.4577   -3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   16.1869   -3.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   15.5268   -3.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   14.2101   -3.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   13.5415   -3.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   12.1926   -3.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   11.8571   -4.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   13.0084   -4.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   14.0815   -3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   13.0611   -4.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   10.8306   -4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   11.5448   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   16.1395   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   15.5626   -4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   17.9965   -4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   19.0791   -4.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   17.8397   -3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   18.0519   -3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   18.5906   -6.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   17.0792   -6.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   15.7788   -6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0046   -7.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   18.7497   -7.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   18.7030   -8.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   19.0451   -7.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   19.4820   -6.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   16.6804   -7.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   16.4179   -5.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   17.0201   -6.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   17.9273   -5.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491   16.6349   -6.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   15.5119   -6.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (507) 
7

>  <CG3:LigDesolv>  (507) 
3.977901

>  <CG3:Clash>  (507) 
0.240727

>  <Binding Affinity Score>  (507) 
-26.42

>  <CG4:HB>  (507) 
-2.510314

>  <FredScore>  (507) 
-11.654453

>  <CG3:Steric>  (507) 
-11.960911

>  <CG3:LigDesolvHB>  (507) 
-3.203312

>  <ID>  (507) 
14

>  <Unaligned Pharm. Score>  (507) 
38.2

>  <CG3:ProDesolv>  (507) 
1.801456

>  <IC50>  (507) 
10001

>  <COVALENT_DIST>  (507) 
8.13

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2534   17.0370   -3.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   16.9327   -4.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   17.3251   -5.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   17.2987   -6.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   16.7868   -6.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   17.4624   -5.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   17.3822   -4.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   16.0083   -3.9974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   15.3825   -3.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   16.1117   -3.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   15.4517   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   14.1350   -3.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   13.4664   -3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   12.1174   -3.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   11.7820   -4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   12.9333   -4.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   14.0064   -3.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   12.9859   -4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   10.7555   -4.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   11.4696   -3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   16.0643   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   15.4874   -3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   17.9214   -4.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   19.0039   -4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   17.7646   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   17.9768   -3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   18.5155   -6.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   17.0040   -6.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   15.7036   -6.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   16.9295   -7.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   18.6746   -7.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   18.6279   -8.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781   18.9700   -7.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   19.4068   -6.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   16.6053   -7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940   16.3427   -5.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533   16.9450   -6.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324   17.8521   -5.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457   16.5598   -6.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   15.4368   -6.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (508) 
8

>  <CG3:LigDesolv>  (508) 
4.073456

>  <CG3:Clash>  (508) 
0.289845

>  <Binding Affinity Score>  (508) 
-26.45

>  <CG4:HB>  (508) 
-2.592745

>  <FredScore>  (508) 
-11.589252

>  <CG3:Steric>  (508) 
-11.875615

>  <CG3:LigDesolvHB>  (508) 
-3.298856

>  <ID>  (508) 
14

>  <Unaligned Pharm. Score>  (508) 
38.08

>  <CG3:ProDesolv>  (508) 
1.814662

>  <IC50>  (508) 
10001

>  <COVALENT_DIST>  (508) 
8.13

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3897   16.1883   -5.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   16.5015   -6.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   17.1265   -5.8223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   17.5961   -6.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   17.3432   -6.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   17.8046   -5.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   17.2179   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   15.7850   -4.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   15.2103   -3.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   15.9989   -3.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   15.3871   -3.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   14.0679   -3.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   13.3392   -3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   11.9718   -3.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   11.5717   -3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   12.6995   -3.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   13.8251   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   12.7026   -4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   10.5217   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   11.3536   -3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   16.0468   -3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   15.1811   -4.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   17.5045   -4.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   18.5771   -4.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   16.9948   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   17.6644   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   18.8996   -5.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   17.5276   -5.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   16.2692   -6.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   17.8420   -7.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   19.0686   -7.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   19.3866   -8.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   19.1910   -7.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   19.6781   -6.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   17.0330   -7.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   16.1838   -7.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   17.0905   -8.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   18.0424   -7.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000   16.9152   -9.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   15.2236   -7.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (509) 
9

>  <CG3:LigDesolv>  (509) 
3.4613

>  <CG3:Clash>  (509) 
0.309163

>  <Binding Affinity Score>  (509) 
-23.58

>  <CG4:HB>  (509) 
-2.602034

>  <FredScore>  (509) 
-11.578288

>  <CG3:Steric>  (509) 
-11.497911

>  <CG3:LigDesolvHB>  (509) 
-3.288243

>  <ID>  (509) 
14

>  <Unaligned Pharm. Score>  (509) 
37.8

>  <CG3:ProDesolv>  (509) 
2.039437

>  <IC50>  (509) 
10001

>  <COVALENT_DIST>  (509) 
7.07

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5632   16.0539   -5.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   16.8796   -6.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   17.8193   -6.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   18.8106   -6.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   19.2376   -6.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   18.0616   -5.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   17.5510   -4.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   16.1265   -4.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   15.5551   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   16.3420   -3.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   15.7336   -3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   14.4195   -3.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   13.6922   -3.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   12.3297   -3.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   11.9298   -3.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   13.0527   -3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   14.1751   -3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   13.0547   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   10.8833   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   11.7146   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   16.3919   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   15.5240   -4.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   17.8457   -4.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   18.8411   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   17.1291   -4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   18.0401   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   18.3722   -4.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   17.2565   -6.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   19.5994   -6.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   20.0539   -5.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   20.0410   -7.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   20.7449   -7.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   19.7394   -7.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   20.5171   -6.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   18.3693   -7.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   16.8623   -8.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   16.0907   -8.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   15.4894   -8.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   16.0358   -9.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159   17.4760   -8.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (510) 
10

>  <CG3:LigDesolv>  (510) 
3.758814

>  <CG3:Clash>  (510) 
0.235485

>  <Binding Affinity Score>  (510) 
-25.04

>  <CG4:HB>  (510) 
-2.632324

>  <FredScore>  (510) 
-11.46766

>  <CG3:Steric>  (510) 
-11.507419

>  <CG3:LigDesolvHB>  (510) 
-3.554518

>  <ID>  (510) 
14

>  <Unaligned Pharm. Score>  (510) 
37.54

>  <CG3:ProDesolv>  (510) 
2.232301

>  <IC50>  (510) 
10001

>  <COVALENT_DIST>  (510) 
6.44

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2716   19.7277   -6.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   18.7218   -5.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   17.9578   -5.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   18.3259   -7.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   17.1018   -7.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   16.3271   -6.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   16.4504   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   15.2316   -4.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   14.9193   -4.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   15.9116   -3.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   15.5528   -3.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   14.3150   -3.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   13.3753   -3.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   12.0233   -3.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   11.3693   -3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   12.3164   -4.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   13.5916   -3.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   12.1035   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   10.2896   -3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   11.5770   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   16.3712   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   14.5801   -4.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   16.7552   -5.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   16.9328   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   15.8746   -5.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   17.2678   -4.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   16.6891   -6.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   15.2649   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   16.4267   -8.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   17.4015   -8.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   19.4483   -6.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   19.7199   -7.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   20.3162   -6.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   19.1093   -5.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   18.7226   -7.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450   18.2788   -4.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   17.0669   -4.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   16.4241   -5.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   16.6861   -3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   18.9485   -3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (511) 
11

>  <CG3:LigDesolv>  (511) 
3.083245

>  <CG3:Clash>  (511) 
0.302939

>  <Binding Affinity Score>  (511) 
-24.75

>  <CG4:HB>  (511) 
-2.32661

>  <FredScore>  (511) 
-11.410746

>  <CG3:Steric>  (511) 
-11.204322

>  <CG3:LigDesolvHB>  (511) 
-3.046207

>  <ID>  (511) 
14

>  <Unaligned Pharm. Score>  (511) 
-1.0

>  <CG3:ProDesolv>  (511) 
1.780208

>  <IC50>  (511) 
10001

>  <COVALENT_DIST>  (511) 
7.87

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7184   14.9752   -6.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   15.9680   -6.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   16.9645   -5.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   18.1581   -6.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   18.6904   -5.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   17.5390   -5.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   16.7476   -4.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   15.3602   -4.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   14.9500   -3.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   15.8699   -3.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   15.4166   -3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   14.1452   -3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   13.2808   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   11.9193   -3.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   11.3572   -3.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   12.3739   -4.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   13.5974   -3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   12.2402   -4.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   10.2854   -4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   11.4082   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   16.1786   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   14.6595   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   16.8443   -4.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   17.7307   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   15.9763   -4.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   17.1451   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   17.9316   -4.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   16.8794   -5.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   19.2521   -6.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   19.3697   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   19.2689   -6.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   20.1261   -7.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   18.9075   -7.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   19.5662   -5.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   17.8939   -7.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   16.1020   -8.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   15.5677   -8.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   15.0456   -8.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   15.6332  -10.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542   16.6302   -8.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (512) 
12

>  <CG3:LigDesolv>  (512) 
3.824421

>  <CG3:Clash>  (512) 
0.309795

>  <Binding Affinity Score>  (512) 
-26.01

>  <CG4:HB>  (512) 
-2.444072

>  <FredScore>  (512) 
-11.381927

>  <CG3:Steric>  (512) 
-11.961455

>  <CG3:LigDesolvHB>  (512) 
-3.220984

>  <ID>  (512) 
14

>  <Unaligned Pharm. Score>  (512) 
-1.0

>  <CG3:ProDesolv>  (512) 
2.110368

>  <IC50>  (512) 
10001

>  <COVALENT_DIST>  (512) 
7.05

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4435   16.9365   -6.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   17.2134   -5.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   17.7774   -5.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   18.2284   -6.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   17.9040   -6.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   18.3195   -5.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   17.7531   -4.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   16.3107   -4.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   15.6797   -3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   16.4186   -3.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   15.7529   -3.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   14.4218   -3.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   13.7442   -3.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   12.3800   -3.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   12.0391   -4.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   13.2021   -4.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   14.2884   -3.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   13.2538   -4.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   11.0008   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   11.7262   -3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   16.3736   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   15.7434   -4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   18.1109   -4.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   19.1893   -4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   17.6147   -3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   18.1689   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   19.4140   -5.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   17.9925   -5.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   16.8242   -7.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   18.3888   -7.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   19.7179   -7.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   20.0239   -8.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   19.8919   -7.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   20.2997   -6.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   17.6945   -7.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   16.9348   -4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778   15.9176   -4.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   15.3106   -5.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   15.6640   -3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   17.5628   -3.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (513) 
13

>  <CG3:LigDesolv>  (513) 
3.470054

>  <CG3:Clash>  (513) 
0.212816

>  <Binding Affinity Score>  (513) 
-22.52

>  <CG4:HB>  (513) 
-2.262078

>  <FredScore>  (513) 
-11.366319

>  <CG3:Steric>  (513) 
-11.120953

>  <CG3:LigDesolvHB>  (513) 
-3.186663

>  <ID>  (513) 
14

>  <Unaligned Pharm. Score>  (513) 
38.05

>  <CG3:ProDesolv>  (513) 
1.520504

>  <IC50>  (513) 
10001

>  <COVALENT_DIST>  (513) 
8.55

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5721   16.4421   -5.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   17.3064   -6.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   18.1698   -5.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   19.2042   -6.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   19.5269   -5.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   18.2706   -5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   17.6944   -4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   16.2546   -3.9789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   15.6195   -3.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   16.3546   -3.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   15.6850   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   14.3533   -3.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   13.6795   -3.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   12.3158   -3.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   11.9792   -3.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   13.1446   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   14.2279   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   13.1999   -4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   10.9420   -3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   11.6594   -3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   16.3028   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   15.6900   -4.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   18.0604   -4.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   19.0276   -3.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   17.3181   -3.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   18.0888   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   18.5101   -4.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   17.5235   -5.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   19.9321   -6.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   20.2846   -4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   20.4832   -6.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   21.2187   -7.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   20.2597   -7.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   20.8844   -5.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   18.8405   -7.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   17.4258   -7.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   16.7024   -8.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   16.0404   -8.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   16.7471   -9.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   18.0970   -7.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (514) 
14

>  <CG3:LigDesolv>  (514) 
3.659907

>  <CG3:Clash>  (514) 
0.19738

>  <Binding Affinity Score>  (514) 
-20.63

>  <CG4:HB>  (514) 
-2.573905

>  <FredScore>  (514) 
-11.317831

>  <CG3:Steric>  (514) 
-11.596607

>  <CG3:LigDesolvHB>  (514) 
-3.118497

>  <ID>  (514) 
14

>  <Unaligned Pharm. Score>  (514) 
37.62

>  <CG3:ProDesolv>  (514) 
2.113892

>  <IC50>  (514) 
10001

>  <COVALENT_DIST>  (514) 
6.03

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6436   17.1320   -7.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   17.7846   -6.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   18.2756   -6.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   18.7837   -7.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   18.3870   -6.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   18.6706   -5.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   18.0502   -4.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   16.6027   -4.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   15.9071   -3.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   16.5833   -3.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   15.8560   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   14.5166   -2.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   13.9029   -3.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   12.5487   -3.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   12.2799   -4.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   13.4799   -4.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   14.5145   -3.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   13.5895   -4.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   11.2603   -4.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   11.8550   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   16.4274   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   16.0816   -4.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   18.4804   -4.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   19.5494   -4.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   17.9467   -4.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   18.3745   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   19.7546   -4.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   18.2951   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   17.3163   -6.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   18.9090   -7.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   20.2983   -7.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   20.6499   -7.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   20.5283   -7.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   20.7965   -6.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   18.3368   -8.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   18.0726   -6.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   18.1844   -7.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   18.0644   -8.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0195   18.3947   -6.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   18.1860   -5.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (515) 
15

>  <CG3:LigDesolv>  (515) 
3.681092

>  <CG3:Clash>  (515) 
0.165772

>  <Binding Affinity Score>  (515) 
-24.02

>  <CG4:HB>  (515) 
-2.416985

>  <FredScore>  (515) 
-11.291602

>  <CG3:Steric>  (515) 
-11.548287

>  <CG3:LigDesolvHB>  (515) 
-3.159316

>  <ID>  (515) 
14

>  <Unaligned Pharm. Score>  (515) 
37.58

>  <CG3:ProDesolv>  (515) 
1.986122

>  <IC50>  (515) 
10001

>  <COVALENT_DIST>  (515) 
6.43

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9287   17.3983   -4.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   17.6051   -5.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   18.0866   -5.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   18.4488   -6.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   18.0254   -6.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   18.4380   -5.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   17.9631   -4.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   16.5159   -4.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   15.8253   -3.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   16.5065   -3.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   15.7840   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   14.4452   -2.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   13.8265   -3.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   12.4713   -3.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   12.1969   -3.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   13.3940   -3.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   14.4328   -3.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   13.4990   -4.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   11.1758   -3.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   11.7808   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   16.3594   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   15.9913   -4.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   18.4187   -4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   19.5077   -4.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   17.9851   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   18.3782   -3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   19.5304   -5.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   18.0416   -5.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   16.9350   -6.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   18.4466   -7.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   19.9435   -7.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   20.1855   -8.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   20.1865   -7.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   20.5240   -6.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   17.9164   -7.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   17.3140   -6.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   16.0709   -7.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   15.2932   -6.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   15.7960   -8.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   18.1161   -7.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (516) 
16

>  <CG3:LigDesolv>  (516) 
3.658638

>  <CG3:Clash>  (516) 
0.271163

>  <Binding Affinity Score>  (516) 
-25.99

>  <CG4:HB>  (516) 
-2.667835

>  <FredScore>  (516) 
-11.255203

>  <CG3:Steric>  (516) 
-11.135134

>  <CG3:LigDesolvHB>  (516) 
-3.443159

>  <ID>  (516) 
14

>  <Unaligned Pharm. Score>  (516) 
37.32

>  <CG3:ProDesolv>  (516) 
2.061122

>  <IC50>  (516) 
10001

>  <COVALENT_DIST>  (516) 
6.99

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6287   16.5875   -5.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   17.5219   -6.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   18.3648   -5.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   19.4825   -6.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   19.7878   -5.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   18.5026   -4.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   17.8068   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   16.3738   -3.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   15.7604   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   16.5114   -3.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   15.8627   -3.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   14.5384   -3.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   13.8481   -3.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   12.4865   -3.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   12.1297   -3.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   13.2798   -3.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   14.3744   -3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   13.3176   -4.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   11.0907   -3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   11.8444   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   16.4928   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   15.7974   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   18.1437   -3.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   19.0610   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   17.3422   -3.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   18.1256   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   18.7335   -4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   17.8311   -5.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   20.2766   -5.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   20.4722   -4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   20.7447   -6.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   21.5427   -6.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   20.5402   -6.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   21.0523   -5.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   19.2130   -7.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   17.7549   -7.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   17.1314   -8.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   16.4664   -8.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   17.2623   -9.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   18.4256   -7.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (517) 
17

>  <CG3:LigDesolv>  (517) 
3.77756

>  <CG3:Clash>  (517) 
0.201598

>  <Binding Affinity Score>  (517) 
-22.91

>  <CG4:HB>  (517) 
-2.474706

>  <FredScore>  (517) 
-11.16544

>  <CG3:Steric>  (517) 
-11.365623

>  <CG3:LigDesolvHB>  (517) 
-3.27898

>  <ID>  (517) 
14

>  <Unaligned Pharm. Score>  (517) 
37.62

>  <CG3:ProDesolv>  (517) 
1.974712

>  <IC50>  (517) 
10001

>  <COVALENT_DIST>  (517) 
5.64

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9158   16.9669   -6.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   17.1918   -5.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   17.7078   -5.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   18.1729   -6.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   17.7970   -6.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   18.1486   -5.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   17.5699   -4.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   16.1224   -4.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   15.4389   -3.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   16.1279   -3.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   15.4121   -2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   14.0733   -2.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   13.4467   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   12.0896   -3.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   11.8065   -4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   13.0001   -4.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   14.0456   -3.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   13.0984   -4.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   10.7825   -4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   11.4032   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   15.9935   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   15.5919   -4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   17.9791   -4.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   19.0560   -4.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   17.4741   -3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   17.9418   -3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   19.2391   -5.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   17.7865   -5.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   16.7184   -6.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   18.2902   -7.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   19.6773   -7.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   19.9956   -7.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   19.8898   -7.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   20.2191   -6.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   17.6807   -7.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   16.9013   -4.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   15.9144   -4.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   15.3401   -5.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029   15.6539   -3.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   17.4962   -3.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (518) 
18

>  <CG3:LigDesolv>  (518) 
3.538376

>  <CG3:Clash>  (518) 
0.281803

>  <Binding Affinity Score>  (518) 
-26.35

>  <CG4:HB>  (518) 
-2.514845

>  <FredScore>  (518) 
-11.150526

>  <CG3:Steric>  (518) 
-11.163698

>  <CG3:LigDesolvHB>  (518) 
-2.963035

>  <ID>  (518) 
14

>  <Unaligned Pharm. Score>  (518) 
38.5

>  <CG3:ProDesolv>  (518) 
1.670873

>  <IC50>  (518) 
10001

>  <COVALENT_DIST>  (518) 
8.27

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1691   17.0843   -3.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   16.9800   -4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   17.3724   -4.9169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   17.3461   -6.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   16.8341   -6.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   17.5097   -5.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   17.4295   -4.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   16.0556   -3.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   15.4298   -3.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   16.1590   -3.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   15.4990   -2.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   14.1823   -2.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   13.5137   -3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   12.1647   -3.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   11.8293   -4.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   12.9806   -4.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   14.0537   -3.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   13.0332   -4.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   10.8028   -4.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   11.5170   -3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   16.1117   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   15.5348   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   17.9687   -4.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   19.0513   -4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   17.8119   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   18.0241   -3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   18.5628   -6.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   17.0513   -5.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   15.7510   -6.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   16.9768   -7.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   18.7219   -6.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   18.6752   -8.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   19.0173   -6.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   19.4542   -6.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   16.6526   -6.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   16.3900   -5.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690   16.9923   -5.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482   17.8994   -5.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   16.6071   -6.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967   15.4841   -6.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (519) 
19

>  <CG3:LigDesolv>  (519) 
4.255029

>  <CG3:Clash>  (519) 
0.356562

>  <Binding Affinity Score>  (519) 
-26.14

>  <CG4:HB>  (519) 
-2.63338

>  <FredScore>  (519) 
-11.122287

>  <CG3:Steric>  (519) 
-11.42021

>  <CG3:LigDesolvHB>  (519) 
-3.477233

>  <ID>  (519) 
14

>  <Unaligned Pharm. Score>  (519) 
37.74

>  <CG3:ProDesolv>  (519) 
1.796945

>  <IC50>  (519) 
10001

>  <COVALENT_DIST>  (519) 
8.09

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0317   20.4031   -6.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   19.3375   -5.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   18.9595   -5.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   19.9469   -6.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   19.3395   -6.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   17.8516   -6.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   17.4310   -5.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   16.0262   -4.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   15.5436   -4.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   16.4041   -4.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   15.8811   -3.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   14.5902   -3.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   13.7871   -3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   12.4247   -3.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   11.9353   -3.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   12.9998   -4.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   14.1783   -4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   12.9269   -4.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   10.8746   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   11.8669   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   16.5969   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   15.3695   -5.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   17.6748   -5.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   17.6651   -4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   16.8284   -5.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   18.0098   -4.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   17.6409   -6.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   17.2625   -7.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   19.5030   -7.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   19.9020   -6.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   20.7671   -4.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   21.5313   -5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   21.2415   -4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   20.1127   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   20.6751   -6.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174   18.3888   -5.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   17.9196   -6.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   18.2343   -7.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651   17.2217   -6.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   18.0989   -4.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (520) 
20

>  <CG3:LigDesolv>  (520) 
2.943753

>  <CG3:Clash>  (520) 
0.220314

>  <Binding Affinity Score>  (520) 
-25.78

>  <CG4:HB>  (520) 
-2.464126

>  <FredScore>  (520) 
-11.098399

>  <CG3:Steric>  (520) 
-10.2154

>  <CG3:LigDesolvHB>  (520) 
-3.387128

>  <ID>  (520) 
14

>  <Unaligned Pharm. Score>  (520) 
37.71

>  <CG3:ProDesolv>  (520) 
1.804187

>  <IC50>  (520) 
10001

>  <COVALENT_DIST>  (520) 
7.1

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7557   17.2724   -7.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   17.4974   -6.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   18.0134   -5.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   18.4784   -7.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   18.1026   -7.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   18.4541   -5.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   17.8755   -4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   16.4280   -4.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   15.7445   -4.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   16.4335   -3.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   15.7176   -3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   14.3789   -3.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   13.7523   -3.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   12.3951   -3.7429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   12.1121   -4.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   13.3057   -4.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   14.3512   -4.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   13.4040   -4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   11.0881   -4.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   11.7088   -3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   16.2991   -2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   15.8975   -4.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   18.2847   -4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   19.3616   -4.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   17.7797   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   18.2474   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   19.5447   -5.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   18.0920   -5.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   17.0240   -7.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   18.5958   -7.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   19.9829   -7.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   20.3011   -8.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   20.1954   -7.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   20.5247   -6.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   17.9863   -7.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   17.2068   -4.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   16.2199   -4.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   15.6457   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   15.9595   -4.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   17.8018   -3.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (521) 
21

>  <CG3:LigDesolv>  (521) 
3.563216

>  <CG3:Clash>  (521) 
0.275685

>  <Binding Affinity Score>  (521) 
-26.39

>  <CG4:HB>  (521) 
-2.618708

>  <FredScore>  (521) 
-11.068092

>  <CG3:Steric>  (521) 
-10.721183

>  <CG3:LigDesolvHB>  (521) 
-3.349628

>  <ID>  (521) 
14

>  <Unaligned Pharm. Score>  (521) 
37.69

>  <CG3:ProDesolv>  (521) 
1.782525

>  <IC50>  (521) 
10001

>  <COVALENT_DIST>  (521) 
7.87

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6478   17.0902   -7.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   17.2188   -6.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   18.1494   -6.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   19.1155   -7.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   19.5292   -6.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   18.3532   -6.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   17.8752   -4.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   16.4502   -4.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   15.8955   -4.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   16.7004   -3.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   16.1078   -3.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   14.7942   -2.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   14.0486   -3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   12.6816   -3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   12.2617   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   13.3761   -4.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   14.5139   -3.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   13.3625   -4.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   11.2088   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   12.0765   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   16.7802   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   15.8343   -4.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   18.1917   -4.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   19.1965   -4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   17.4937   -4.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   18.3729   -3.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   18.6536   -5.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   17.5341   -6.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   19.8679   -7.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   20.3586   -5.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   20.3563   -7.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   21.0414   -8.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   20.0626   -7.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   20.8510   -6.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   18.6558   -8.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   16.3276   -5.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   15.0080   -5.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   14.6047   -6.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   14.3033   -4.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   16.7674   -4.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (522) 
22

>  <CG3:LigDesolv>  (522) 
3.729021

>  <CG3:Clash>  (522) 
0.165581

>  <Binding Affinity Score>  (522) 
-21.01

>  <CG4:HB>  (522) 
-2.303212

>  <FredScore>  (522) 
-10.938786

>  <CG3:Steric>  (522) 
-11.359192

>  <CG3:LigDesolvHB>  (522) 
-2.924696

>  <ID>  (522) 
14

>  <Unaligned Pharm. Score>  (522) 
37.14

>  <CG3:ProDesolv>  (522) 
1.753712

>  <IC50>  (522) 
10001

>  <COVALENT_DIST>  (522) 
7.9

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.1163   15.5748   -5.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   16.2624   -5.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   16.7380   -5.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   16.5495   -7.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   16.1677   -7.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   17.0711   -6.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   17.1547   -4.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   15.8756   -4.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   15.4371   -3.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   16.3366   -3.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   15.8558   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   14.5741   -3.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   13.7309   -3.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   12.3659   -3.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   11.8300   -3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   12.8672   -4.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   14.0765   -3.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   12.7562   -4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   10.7599   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   11.8359   -3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   16.6020   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   15.2791   -4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   17.5612   -4.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   18.6001   -5.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   17.5237   -3.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   17.8998   -4.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   18.0782   -6.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   16.7058   -6.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   15.1288   -6.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   16.1919   -8.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   17.7895   -7.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   17.6187   -8.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   17.9866   -7.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   18.6472   -7.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   15.7212   -7.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096   16.6129   -3.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421   17.3037   -3.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163   17.5993   -4.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237   17.5903   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096   16.3007   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (523) 
23

>  <CG3:LigDesolv>  (523) 
3.557934

>  <CG3:Clash>  (523) 
0.30738

>  <Binding Affinity Score>  (523) 
-25.82

>  <CG4:HB>  (523) 
-2.348026

>  <FredScore>  (523) 
-10.910509

>  <CG3:Steric>  (523) 
-11.264795

>  <CG3:LigDesolvHB>  (523) 
-3.112461

>  <ID>  (523) 
14

>  <Unaligned Pharm. Score>  (523) 
37.81

>  <CG3:ProDesolv>  (523) 
1.94946

>  <IC50>  (523) 
10001

>  <COVALENT_DIST>  (523) 
8.78

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3399   19.6367   -6.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   18.6625   -6.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   17.8450   -6.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   18.1097   -7.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   16.8271   -8.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   16.0898   -6.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   16.3218   -5.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   15.1427   -4.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   14.8203   -4.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   15.8053   -3.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   15.4367   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   14.1953   -3.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   13.2632   -3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   11.9100   -3.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   11.2654   -3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   12.2198   -4.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   13.4899   -3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   12.0151   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   10.1865   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   11.4570   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   16.2494   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   14.5284   -4.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   16.6813   -5.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   16.9349   -4.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   15.8001   -5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   17.1501   -5.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   16.4125   -7.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   15.0098   -7.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   16.1526   -8.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   17.0502   -8.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   19.2181   -7.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   19.4131   -8.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   20.1250   -6.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   18.9066   -6.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   18.4775   -8.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   18.3208   -4.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   17.1268   -4.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   16.4246   -5.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131   16.8188   -4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991   19.0477   -4.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (524) 
24

>  <CG3:LigDesolv>  (524) 
2.997897

>  <CG3:Clash>  (524) 
0.253499

>  <Binding Affinity Score>  (524) 
-18.28

>  <CG4:HB>  (524) 
-2.132164

>  <FredScore>  (524) 
-10.880565

>  <CG3:Steric>  (524) 
-10.816763

>  <CG3:LigDesolvHB>  (524) 
-2.870764

>  <ID>  (524) 
14

>  <Unaligned Pharm. Score>  (524) 
37.23

>  <CG3:ProDesolv>  (524) 
1.68773

>  <IC50>  (524) 
10001

>  <COVALENT_DIST>  (524) 
7.74

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7933   16.1615   -6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   16.7774   -5.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   17.1662   -6.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   16.9773   -7.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   16.4892   -7.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   17.3045   -6.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   17.3906   -5.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   16.0866   -4.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   15.5485   -4.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   16.3680   -3.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   15.7914   -3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   14.4811   -3.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   13.7206   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   12.3526   -3.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   11.9151   -4.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   13.0193   -4.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   14.1687   -4.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   12.9914   -4.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   10.8586   -4.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   11.7578   -3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   16.4752   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   15.5493   -4.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   17.9032   -5.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   18.9553   -5.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   17.8658   -4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   18.0771   -4.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   18.3174   -7.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   16.8649   -6.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   15.4371   -7.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   16.5125   -8.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   18.2568   -8.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   18.0885   -9.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   18.5312   -8.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   19.0631   -7.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   16.2036   -8.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   17.1346   -4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479   17.9054   -4.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   18.2596   -5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   18.2012   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491   16.7623   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (525) 
25

>  <CG3:LigDesolv>  (525) 
3.492092

>  <CG3:Clash>  (525) 
0.289975

>  <Binding Affinity Score>  (525) 
-24.6

>  <CG4:HB>  (525) 
-2.329134

>  <FredScore>  (525) 
-10.874079

>  <CG3:Steric>  (525) 
-11.065647

>  <CG3:LigDesolvHB>  (525) 
-3.166366

>  <ID>  (525) 
14

>  <Unaligned Pharm. Score>  (525) 
37.99

>  <CG3:ProDesolv>  (525) 
1.905003

>  <IC50>  (525) 
10001

>  <COVALENT_DIST>  (525) 
7.97

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5209   16.8501   -6.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   16.9009   -5.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   17.8625   -5.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   18.9601   -5.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   19.4255   -5.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   18.2444   -5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   17.5901   -3.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   16.1735   -3.9606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   15.6547   -3.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   16.4891   -3.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   15.9311   -3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   14.6271   -3.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   13.8511   -3.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   12.4844   -3.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   12.0284   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   13.1192   -3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   14.2794   -3.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   13.0753   -4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   10.9698   -3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   11.9024   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   16.6265   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   15.5357   -4.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   17.8023   -3.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   18.7480   -3.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   17.0071   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   18.0264   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   18.5861   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   17.5111   -6.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   19.8891   -6.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   20.1740   -4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   20.1470   -5.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   20.9311   -6.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   19.8257   -6.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   20.5317   -4.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   18.6100   -6.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   15.8736   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   14.5885   -4.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   14.3116   -5.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   13.7892   -3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   16.1889   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (526) 
26

>  <CG3:LigDesolv>  (526) 
3.313082

>  <CG3:Clash>  (526) 
0.335685

>  <Binding Affinity Score>  (526) 
-24.92

>  <CG4:HB>  (526) 
-2.387637

>  <FredScore>  (526) 
-10.728424

>  <CG3:Steric>  (526) 
-10.269748

>  <CG3:LigDesolvHB>  (526) 
-3.177809

>  <ID>  (526) 
14

>  <Unaligned Pharm. Score>  (526) 
37.6

>  <CG3:ProDesolv>  (526) 
1.458003

>  <IC50>  (526) 
10001

>  <COVALENT_DIST>  (526) 
8.88

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5796   16.1778   -8.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   16.3064   -6.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   17.2370   -6.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   18.2031   -7.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   18.6168   -6.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   17.4408   -6.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   16.9628   -5.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   15.5378   -4.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   14.9830   -4.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   15.7879   -3.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   15.1954   -3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   13.8818   -3.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   13.1362   -3.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   11.7692   -3.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   11.3493   -4.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   12.4637   -4.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   13.6015   -4.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   12.4501   -4.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   10.2964   -4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   11.1641   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   15.8678   -3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   14.9219   -5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   17.2792   -5.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   18.2841   -4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   16.5813   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   17.4605   -4.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   17.7412   -5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   16.6217   -6.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   18.9555   -7.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   19.4462   -6.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   19.4439   -7.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   20.1289   -8.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   19.1502   -8.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   19.9386   -6.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   17.7434   -8.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   15.4152   -5.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   14.0956   -5.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   13.6923   -6.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   13.3909   -5.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   15.8550   -4.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (527) 
27

>  <CG3:LigDesolv>  (527) 
3.949681

>  <CG3:Clash>  (527) 
0.367949

>  <Binding Affinity Score>  (527) 
-25.64

>  <CG4:HB>  (527) 
-2.521364

>  <FredScore>  (527) 
-10.682141

>  <CG3:Steric>  (527) 
-11.266934

>  <CG3:LigDesolvHB>  (527) 
-3.194

>  <ID>  (527) 
14

>  <Unaligned Pharm. Score>  (527) 
-1.0

>  <CG3:ProDesolv>  (527) 
1.982528

>  <IC50>  (527) 
10001

>  <COVALENT_DIST>  (527) 
8.55

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4090   17.1617   -3.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   16.7596   -4.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   17.0522   -5.5949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   16.6427   -7.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   16.1006   -7.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   17.0053   -6.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   17.3215   -5.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   16.1245   -4.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   15.6277   -4.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   16.4762   -4.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   15.9396   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   14.6452   -3.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   13.8545   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   12.4924   -3.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   12.0176   -3.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   13.0912   -4.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   14.2604   -4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   13.0304   -4.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   10.9594   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   11.9255   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   16.6458   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   15.6336   -4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   17.8839   -5.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   18.8792   -5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   18.0128   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   18.0624   -5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   17.9421   -7.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   16.5331   -6.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   15.1057   -6.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   15.9573   -8.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   17.7935   -7.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   17.4634   -8.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   18.1043   -7.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   18.6331   -7.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   15.8292   -7.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   15.9007   -5.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2896   16.3877   -5.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482   17.3984   -5.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   15.8055   -6.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812   14.8980   -5.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (528) 
28

>  <CG3:LigDesolv>  (528) 
3.8274

>  <CG3:Clash>  (528) 
0.287271

>  <Binding Affinity Score>  (528) 
-24.46

>  <CG4:HB>  (528) 
-2.407532

>  <FredScore>  (528) 
-10.665158

>  <CG3:Steric>  (528) 
-11.013767

>  <CG3:LigDesolvHB>  (528) 
-3.411449

>  <ID>  (528) 
14

>  <Unaligned Pharm. Score>  (528) 
37.26

>  <CG3:ProDesolv>  (528) 
2.052919

>  <IC50>  (528) 
10001

>  <COVALENT_DIST>  (528) 
8.77

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.0695   14.6679   -6.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   15.4244   -5.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   15.9589   -5.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   15.7423   -7.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   15.4446   -7.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   16.4311   -6.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   16.5428   -5.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   15.3035   -4.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   14.9563   -3.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   15.9240   -3.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   15.5315   -3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   14.2806   -2.9784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   13.3666   -3.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   12.0098   -3.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   11.3877   -3.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   12.3603   -4.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   13.6185   -3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   12.1752   -4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   10.3097   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   11.5402   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   16.3307   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   14.6653   -4.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   16.8646   -5.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   17.8811   -5.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   16.8492   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   17.3421   -4.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   17.4196   -7.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   16.1258   -6.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   14.4283   -6.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   15.4473   -8.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   16.9272   -8.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   16.7335   -9.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   17.0630   -8.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   17.8297   -7.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   14.8655   -7.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   15.7960   -4.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599   16.4221   -4.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6252   16.6507   -4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860   16.7201   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   15.5514   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (529) 
29

>  <CG3:LigDesolv>  (529) 
3.724073

>  <CG3:Clash>  (529) 
0.457065

>  <Binding Affinity Score>  (529) 
-25.94

>  <CG4:HB>  (529) 
-2.40747

>  <FredScore>  (529) 
-10.517606

>  <CG3:Steric>  (529) 
-11.028246

>  <CG3:LigDesolvHB>  (529) 
-3.087834

>  <ID>  (529) 
14

>  <Unaligned Pharm. Score>  (529) 
-1.0

>  <CG3:ProDesolv>  (529) 
1.824805

>  <IC50>  (529) 
10001

>  <COVALENT_DIST>  (529) 
9.24

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.1178   17.0294   -5.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   17.1473   -5.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291   17.4533   -5.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   17.1681   -7.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   16.6053   -7.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   17.4181   -6.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   17.6055   -5.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   16.3349   -4.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   15.7665   -4.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   16.5612   -3.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   15.9555   -3.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   14.6373   -3.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   13.9023   -3.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   12.5340   -3.6215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   12.1270   -3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   13.2510   -4.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   14.3816   -4.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   13.2484   -4.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   11.0751   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   11.9198   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   16.6200   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   15.8454   -4.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   18.1910   -4.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043   19.2258   -5.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   18.2259   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   18.2883   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   18.4018   -7.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   16.9284   -6.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   15.5706   -6.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   16.5558   -8.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   18.4120   -7.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   18.1744   -8.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   18.7394   -7.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   19.2090   -7.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085   16.4024   -7.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   16.9589   -3.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   15.9948   -3.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   15.3643   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   15.8080   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   17.6074   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (530) 
30

>  <CG3:LigDesolv>  (530) 
3.299341

>  <CG3:Clash>  (530) 
0.318154

>  <Binding Affinity Score>  (530) 
-25.9

>  <CG4:HB>  (530) 
-2.340922

>  <FredScore>  (530) 
-10.247659

>  <CG3:Steric>  (530) 
-9.998555

>  <CG3:LigDesolvHB>  (530) 
-3.35385

>  <ID>  (530) 
14

>  <Unaligned Pharm. Score>  (530) 
-1.0

>  <CG3:ProDesolv>  (530) 
1.828173

>  <IC50>  (530) 
10001

>  <COVALENT_DIST>  (530) 
8.42

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.2137   15.5067   -5.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206   15.7685   -5.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   16.1859   -5.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   15.8621   -7.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   15.4461   -7.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   16.4057   -6.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   16.6303   -5.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   15.4139   -4.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   14.9995   -4.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   15.9183   -3.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   15.4607   -3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   14.1859   -3.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   13.3228   -3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   11.9586   -3.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   11.3990   -3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   12.4199   -4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   13.6436   -3.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   12.2889   -4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   10.3257   -3.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   11.4443   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   16.2220   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   14.8448   -4.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   17.0685   -5.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   18.0749   -5.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   17.1326   -3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   17.4101   -4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   17.3684   -7.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   16.0196   -6.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   14.4400   -6.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   15.3683   -8.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   17.0259   -8.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   16.7559   -9.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   17.2460   -7.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   17.9057   -7.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   15.0079   -7.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   15.6381   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   14.7871   -3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   14.2046   -3.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   14.6478   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   16.2359   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (531) 
31

>  <CG3:LigDesolv>  (531) 
3.402146

>  <CG3:Clash>  (531) 
0.513288

>  <Binding Affinity Score>  (531) 
-30.42

>  <CG4:HB>  (531) 
-2.499085

>  <FredScore>  (531) 
-10.175176

>  <CG3:Steric>  (531) 
-10.005735

>  <CG3:LigDesolvHB>  (531) 
-3.423353

>  <ID>  (531) 
14

>  <Unaligned Pharm. Score>  (531) 
-1.0

>  <CG3:ProDesolv>  (531) 
1.837564

>  <IC50>  (531) 
10001

>  <COVALENT_DIST>  (531) 
9.29

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4887   20.0353   -5.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   19.0286   -5.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   18.6143   -5.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   19.5012   -5.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   18.7528   -6.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   17.3047   -6.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   17.0934   -4.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   15.7226   -4.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   15.2523   -4.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   16.0928   -4.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   15.5832   -3.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   14.3235   -3.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   13.5390   -3.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   12.2094   -3.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   11.7311   -3.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   12.7694   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   13.9200   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   12.6975   -3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   10.6959   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   11.6656   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   16.2822   -3.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   15.0814   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   17.4026   -4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   17.5486   -3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   16.5190   -4.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   17.7524   -4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   17.0466   -6.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   16.6320   -6.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   18.7727   -7.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   19.3085   -6.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   20.4629   -4.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   21.1509   -5.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   21.0261   -4.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   19.8966   -4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   20.1453   -6.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   18.1980   -4.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0652   17.6556   -5.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644   17.8265   -6.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8151   17.0372   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   18.0509   -3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (532) 
32

>  <CG3:LigDesolv>  (532) 
3.110295

>  <CG3:Clash>  (532) 
0.383866

>  <Binding Affinity Score>  (532) 
-22.18

>  <CG4:HB>  (532) 
-2.420454

>  <FredScore>  (532) 
-10.154217

>  <CG3:Steric>  (532) 
-9.24614

>  <CG3:LigDesolvHB>  (532) 
-3.473777

>  <ID>  (532) 
14

>  <Unaligned Pharm. Score>  (532) 
37.14

>  <CG3:ProDesolv>  (532) 
1.491991

>  <IC50>  (532) 
10001

>  <COVALENT_DIST>  (532) 
7.89

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7426   16.4609   -4.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   17.4432   -5.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   18.2942   -4.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   19.4698   -5.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   19.7969   -5.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   18.5174   -4.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   17.7379   -3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   16.3194   -3.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   15.6881   -3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   16.4063   -3.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   15.7412   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   14.4289   -3.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   13.7712   -3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   12.4291   -3.8148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   12.1042   -4.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   13.2555   -4.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   14.3175   -3.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   13.3152   -4.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   11.0844   -4.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   11.7790   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   16.3450   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   15.7674   -4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   18.0216   -3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   18.9022   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   17.1772   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   18.0224   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   18.7660   -4.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   17.8944   -5.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   20.3450   -6.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   20.4351   -4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   20.6966   -5.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   21.5385   -6.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   20.4811   -5.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   20.9461   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   19.2580   -6.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   17.7291   -6.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   17.3876   -7.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424   16.9082   -6.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273   17.5715   -7.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   18.2082   -7.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (533) 
33

>  <CG3:LigDesolv>  (533) 
3.908632

>  <CG3:Clash>  (533) 
0.262782

>  <Binding Affinity Score>  (533) 
-26.0

>  <CG4:HB>  (533) 
-2.486014

>  <FredScore>  (533) 
-10.130709

>  <CG3:Steric>  (533) 
-10.779617

>  <CG3:LigDesolvHB>  (533) 
-2.925759

>  <ID>  (533) 
14

>  <Unaligned Pharm. Score>  (533) 
37.61

>  <CG3:ProDesolv>  (533) 
1.889269

>  <IC50>  (533) 
10001

>  <COVALENT_DIST>  (533) 
6.76

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.8506   18.4992   -7.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   17.5784   -6.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   16.9113   -6.6831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   17.2731   -7.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   16.0825   -8.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   15.4687   -7.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   15.6466   -5.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   14.5179   -5.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   14.3650   -4.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   15.4584   -4.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   15.2542   -3.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   14.0866   -3.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   13.0406   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   11.7222   -3.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   10.9316   -3.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   11.7557   -4.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   13.0952   -4.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   11.4202   -4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    9.8543   -3.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   11.3847   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   16.1505   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   13.8090   -4.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   15.8100   -5.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   16.0332   -4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   14.8580   -6.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   16.5478   -5.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   15.9254   -7.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   14.3974   -7.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   15.3080   -8.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   16.3792   -9.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   18.5075   -7.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   18.7680   -8.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   19.3416   -7.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   18.2932   -6.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   17.5459   -8.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   17.1339   -5.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   15.8725   -5.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   15.1913   -6.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3855   15.4878   -4.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709   17.8427   -4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (534) 
34

>  <CG3:LigDesolv>  (534) 
3.084678

>  <CG3:Clash>  (534) 
0.345432

>  <Binding Affinity Score>  (534) 
-15.45

>  <CG4:HB>  (534) 
-2.020317

>  <FredScore>  (534) 
-10.096136

>  <CG3:Steric>  (534) 
-10.739231

>  <CG3:LigDesolvHB>  (534) 
-2.777763

>  <ID>  (534) 
14

>  <Unaligned Pharm. Score>  (534) 
-1.0

>  <CG3:ProDesolv>  (534) 
2.011066

>  <IC50>  (534) 
10001

>  <COVALENT_DIST>  (534) 
8.54

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.1437   17.6933   -4.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   18.5363   -5.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   18.3097   -5.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   19.4564   -5.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   19.1154   -5.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   17.6448   -5.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   16.9616   -4.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   15.5807   -4.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   15.1890   -4.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   16.1216   -3.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   15.6861   -3.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   14.4220   -3.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   13.5444   -3.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   12.1858   -3.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   11.6072   -4.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   12.6101   -4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   13.8421   -4.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   12.4618   -4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   10.5348   -4.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   11.6871   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   16.4580   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   14.8707   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   17.0133   -4.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250   16.8036   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   16.1971   -5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   17.4686   -3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   17.5729   -5.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   17.1332   -6.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   19.4260   -6.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   19.7362   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   20.1233   -3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   21.0029   -3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   20.4188   -3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   19.4231   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   20.2240   -5.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   19.8856   -5.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894   20.0144   -6.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281   19.1388   -7.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   20.9774   -7.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   20.7348   -4.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (535) 
35

>  <CG3:LigDesolv>  (535) 
3.609493

>  <CG3:Clash>  (535) 
0.326225

>  <Binding Affinity Score>  (535) 
-23.41

>  <CG4:HB>  (535) 
-2.387583

>  <FredScore>  (535) 
-10.082472

>  <CG3:Steric>  (535) 
-10.413261

>  <CG3:LigDesolvHB>  (535) 
-3.013135

>  <ID>  (535) 
14

>  <Unaligned Pharm. Score>  (535) 
37.44

>  <CG3:ProDesolv>  (535) 
1.795791

>  <IC50>  (535) 
10001

>  <COVALENT_DIST>  (535) 
6.16

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0462   19.5163   -5.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   20.0903   -5.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   19.5475   -5.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   20.4105   -5.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   19.6796   -6.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   18.1675   -6.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   17.7785   -4.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   16.3452   -4.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   15.7043   -4.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   16.4267   -3.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   15.7519   -3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   14.4262   -3.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   13.7651   -3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   12.4101   -3.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   12.0857   -3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   13.2500   -4.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   14.3201   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   13.3131   -4.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   11.0568   -3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   11.7517   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   16.3594   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   15.7905   -4.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   18.2037   -4.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   18.2071   -3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   17.4396   -5.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   18.2711   -3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   17.8279   -6.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   17.6624   -6.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   19.8879   -7.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   20.1179   -5.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   21.1394   -4.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   21.8181   -4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   21.7057   -3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   20.4137   -3.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   21.2082   -6.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   21.4508   -5.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   21.6251   -7.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   20.7774   -7.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   22.5985   -7.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   22.2711   -5.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (536) 
36

>  <CG3:LigDesolv>  (536) 
3.865793

>  <CG3:Clash>  (536) 
0.269303

>  <Binding Affinity Score>  (536) 
-22.86

>  <CG4:HB>  (536) 
-2.605503

>  <FredScore>  (536) 
-9.605935

>  <CG3:Steric>  (536) 
-9.781708

>  <CG3:LigDesolvHB>  (536) 
-3.525318

>  <ID>  (536) 
14

>  <Unaligned Pharm. Score>  (536) 
37.84

>  <CG3:ProDesolv>  (536) 
2.171497

>  <IC50>  (536) 
10001

>  <COVALENT_DIST>  (536) 
4.27

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2366   16.2914   -6.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   16.5390   -6.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   17.1251   -6.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   17.5187   -7.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   17.2147   -7.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   17.7073   -5.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   17.1974   -4.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   15.7615   -4.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   15.1470   -4.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   15.8969   -3.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   15.2472   -3.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   13.9229   -3.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   13.2337   -3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   11.8725   -3.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   11.5171   -3.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   12.6675   -4.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   13.7611   -3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   12.7063   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   10.4787   -3.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   11.2299   -3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   15.8765   -3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   15.1863   -4.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   17.5344   -5.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   18.6175   -4.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   17.0774   -4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   17.6665   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   18.8041   -5.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   17.3937   -5.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   16.1303   -7.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   17.6601   -7.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   18.9897   -7.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   19.2518   -8.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   19.1463   -8.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   19.6195   -6.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   16.9346   -8.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   16.1813   -8.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   17.0844   -9.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   18.0626   -8.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   16.8805  -10.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   15.1956   -8.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (537) 
37

>  <CG3:LigDesolv>  (537) 
3.479853

>  <CG3:Clash>  (537) 
0.431652

>  <Binding Affinity Score>  (537) 
-26.39

>  <CG4:HB>  (537) 
-2.541165

>  <FredScore>  (537) 
-9.514956

>  <CG3:Steric>  (537) 
-9.901021

>  <CG3:LigDesolvHB>  (537) 
-3.228415

>  <ID>  (537) 
14

>  <Unaligned Pharm. Score>  (537) 
38.04

>  <CG3:ProDesolv>  (537) 
2.24414

>  <IC50>  (537) 
10001

>  <COVALENT_DIST>  (537) 
6.82

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6364   16.6474   -4.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989   16.6621   -5.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   17.1914   -5.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   17.2935   -7.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   16.9275   -7.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   17.6298   -6.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   17.4151   -4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   16.0253   -4.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   15.4855   -4.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   16.2690   -4.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   15.6925   -3.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   14.4140   -3.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   13.6883   -3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   12.3578   -3.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   11.9490   -3.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   13.0334   -3.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   14.1409   -3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   13.0199   -3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   10.9243   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   11.7690   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   16.3471   -3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   15.4261   -4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   17.8105   -4.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   18.8962   -4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   17.5598   -3.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   18.0282   -4.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   18.7050   -6.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   17.2721   -6.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   15.8411   -7.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   17.1654   -8.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   18.6830   -7.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   18.7280   -8.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   18.8750   -7.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   19.4365   -7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   16.5788   -7.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   16.0692   -6.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   14.7835   -6.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364   14.1907   -5.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509   14.2922   -7.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   16.6925   -7.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (538) 
38

>  <CG3:LigDesolv>  (538) 
3.693808

>  <CG3:Clash>  (538) 
0.41487

>  <Binding Affinity Score>  (538) 
-24.7

>  <CG4:HB>  (538) 
-2.493659

>  <FredScore>  (538) 
-9.39075

>  <CG3:Steric>  (538) 
-9.270366

>  <CG3:LigDesolvHB>  (538) 
-3.589313

>  <ID>  (538) 
14

>  <Unaligned Pharm. Score>  (538) 
37.18

>  <CG3:ProDesolv>  (538) 
1.853909

>  <IC50>  (538) 
10001

>  <COVALENT_DIST>  (538) 
8.7

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.5692   21.6902   -5.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   20.5986   -4.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   19.5779   -5.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   19.7795   -6.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   18.4502   -7.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   17.4235   -6.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   17.5934   -4.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   16.3011   -4.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   15.6430   -3.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   16.3567   -3.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   15.6651   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   14.3297   -3.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   13.6779   -3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   12.3168   -3.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   12.0054   -3.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   13.1844   -4.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   14.2502   -3.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   13.2600   -4.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   10.9741   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   11.6461   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   16.2660   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   15.8641   -3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   18.2755   -4.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   18.4653   -3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   17.5913   -4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   18.2068   -4.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   17.5012   -6.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   16.4048   -6.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   18.0242   -7.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   18.6216   -8.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   20.5827   -6.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   20.7449   -7.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   21.5429   -5.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   20.0333   -5.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   20.3797   -7.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   20.3397   -3.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   19.3220   -3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   18.7002   -4.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356   19.0823   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   20.9821   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (539) 
39

>  <CG3:LigDesolv>  (539) 
2.979767

>  <CG3:Clash>  (539) 
0.39507

>  <Binding Affinity Score>  (539) 
-25.85

>  <CG4:HB>  (539) 
-2.557229

>  <FredScore>  (539) 
-9.390598

>  <CG3:Steric>  (539) 
-9.300281

>  <CG3:LigDesolvHB>  (539) 
-3.358333

>  <ID>  (539) 
14

>  <Unaligned Pharm. Score>  (539) 
-1.0

>  <CG3:ProDesolv>  (539) 
2.450408

>  <IC50>  (539) 
10001

>  <COVALENT_DIST>  (539) 
6.41

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5986   16.3517   -5.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   16.8398   -6.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   17.5622   -5.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   18.2325   -6.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   18.1239   -6.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   18.4929   -5.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   17.7046   -4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   16.3021   -4.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   15.7955   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   16.6261   -3.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   16.0804   -2.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   14.7925   -2.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   14.0195   -3.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   12.6679   -3.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   12.2103   -4.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   13.2848   -4.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   14.4363   -3.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   13.2360   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   11.1623   -4.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   12.0964   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   16.7724   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   15.6672   -4.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   17.8486   -4.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   18.8758   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   17.2023   -3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   18.0821   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   19.5661   -5.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   18.3205   -5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   17.0950   -6.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   18.7612   -7.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   19.6869   -6.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   20.1529   -7.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   19.7133   -7.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   20.2313   -6.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   17.7355   -7.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818   16.6367   -7.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   15.3908   -7.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   14.5468   -7.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   15.1781   -8.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   17.5036   -8.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (540) 
40

>  <CG3:LigDesolv>  (540) 
3.789412

>  <CG3:Clash>  (540) 
0.28358

>  <Binding Affinity Score>  (540) 
-22.09

>  <CG4:HB>  (540) 
-2.146732

>  <FredScore>  (540) 
-9.137201

>  <CG3:Steric>  (540) 
-10.437129

>  <CG3:LigDesolvHB>  (540) 
-2.500972

>  <ID>  (540) 
14

>  <Unaligned Pharm. Score>  (540) 
37.07

>  <CG3:ProDesolv>  (540) 
1.874641

>  <IC50>  (540) 
10001

>  <COVALENT_DIST>  (540) 
7.61

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2313   16.8405   -4.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   16.9434   -5.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   17.5355   -5.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   17.7399   -6.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   17.4423   -6.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   18.1163   -5.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   17.7964   -4.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   16.3938   -4.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   15.7983   -3.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   16.5360   -4.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   15.9060   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   14.6127   -3.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   13.9342   -3.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   12.6034   -3.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   12.2506   -3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   13.3717   -3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   14.4443   -3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   13.4050   -3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   11.2345   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   11.9787   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   16.5247   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   15.8283   -3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   18.1249   -4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   19.2101   -4.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   17.8008   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   18.3900   -3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   19.2028   -5.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   17.8061   -5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   16.3563   -6.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   17.7543   -7.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   19.1478   -7.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   19.2676   -8.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   19.2930   -7.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   19.8864   -6.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   17.0413   -7.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   16.3924   -6.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   17.1852   -7.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186   18.2156   -7.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   16.8382   -8.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078   15.3597   -7.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (541) 
41

>  <CG3:LigDesolv>  (541) 
3.930258

>  <CG3:Clash>  (541) 
0.377289

>  <Binding Affinity Score>  (541) 
-23.19

>  <CG4:HB>  (541) 
-2.564578

>  <FredScore>  (541) 
-8.980526

>  <CG3:Steric>  (541) 
-9.61145

>  <CG3:LigDesolvHB>  (541) 
-3.271253

>  <ID>  (541) 
14

>  <Unaligned Pharm. Score>  (541) 
36.25

>  <CG3:ProDesolv>  (541) 
2.159208

>  <IC50>  (541) 
10001

>  <COVALENT_DIST>  (541) 
7.14

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9661   17.4039   -5.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   18.2194   -5.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   18.9693   -5.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   19.9414   -5.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   20.1107   -5.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   18.7847   -4.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   18.2760   -3.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   16.8277   -3.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   16.0699   -3.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   16.6846   -3.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   15.8979   -3.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   14.5513   -3.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   14.0005   -3.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   12.6569   -3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   12.4586   -3.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   13.6935   -3.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   14.6772   -3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   13.8594   -3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   11.4580   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   11.9250   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   16.4209   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   16.3523   -3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   18.7926   -3.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   19.7644   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   18.1029   -3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   18.6111   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   18.9150   -4.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   18.0429   -5.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   20.4647   -6.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   20.8586   -4.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   21.2999   -6.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   21.9877   -6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   21.1826   -6.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   21.6994   -5.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   19.5821   -6.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   18.4048   -7.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   17.6365   -8.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   16.8910   -7.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   17.7257   -9.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   19.1591   -7.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (542) 
42

>  <CG3:LigDesolv>  (542) 
3.754506

>  <CG3:Clash>  (542) 
0.3674

>  <Binding Affinity Score>  (542) 
-19.58

>  <CG4:HB>  (542) 
-2.627098

>  <FredScore>  (542) 
-8.797328

>  <CG3:Steric>  (542) 
-9.524717

>  <CG3:LigDesolvHB>  (542) 
-3.361429

>  <ID>  (542) 
14

>  <Unaligned Pharm. Score>  (542) 
36.39

>  <CG3:ProDesolv>  (542) 
2.59401

>  <IC50>  (542) 
10001

>  <COVALENT_DIST>  (542) 
4.88

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.0701   20.9915   -4.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   19.9307   -4.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   18.8692   -4.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   19.0057   -5.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   18.3782   -6.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   16.9151   -6.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   16.7614   -5.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   15.3549   -5.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   14.8607   -4.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   15.7122   -4.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   15.1780   -3.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   13.8834   -3.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   13.0896   -3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   11.7265   -3.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   11.2483   -4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   12.3209   -4.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   13.4928   -4.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   12.2575   -4.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   10.1889   -4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   11.1611   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   15.8867   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   14.7049   -5.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   17.4602   -4.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   17.4581   -3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   16.9321   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   17.1967   -5.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   16.5279   -7.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   16.3056   -6.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   18.4254   -7.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   18.9335   -7.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   20.4066   -5.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   20.3716   -6.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   20.7725   -4.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   21.0774   -5.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   18.3631   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   19.7729   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   20.3863   -2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   20.9885   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   20.3083   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   19.1638   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (543) 
43

>  <CG3:LigDesolv>  (543) 
3.166173

>  <CG3:Clash>  (543) 
0.556056

>  <Binding Affinity Score>  (543) 
-24.27

>  <CG4:HB>  (543) 
-2.518579

>  <FredScore>  (543) 
-8.594045

>  <CG3:Steric>  (543) 
-8.41048

>  <CG3:LigDesolvHB>  (543) 
-3.339562

>  <ID>  (543) 
14

>  <Unaligned Pharm. Score>  (543) 
-1.0

>  <CG3:ProDesolv>  (543) 
1.952345

>  <IC50>  (543) 
10001

>  <COVALENT_DIST>  (543) 
5.55

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8469   22.0361   -6.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   20.9845   -5.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   19.8735   -5.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   19.9220   -7.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   18.5258   -7.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   17.5178   -6.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   17.8219   -5.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   16.5843   -4.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   15.8674   -4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   16.5160   -3.7405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   15.7687   -3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   14.4330   -3.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   13.8471   -3.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   12.5036   -3.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896   12.2642   -3.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   13.4721   -4.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   14.4815   -3.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   13.6034   -4.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   11.2571   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   11.7983   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   16.3182   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   16.2331   -4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   18.6205   -5.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   18.8999   -4.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   17.9781   -5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   18.4057   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   17.5011   -6.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   16.5003   -7.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   18.1476   -8.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   18.5826   -8.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   20.6442   -6.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   20.6950   -7.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   21.6515   -6.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   20.1012   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   20.5121   -7.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   20.8801   -4.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   19.9307   -4.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   19.2512   -5.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612   19.8044   -3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   21.5764   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (544) 
44

>  <CG3:LigDesolv>  (544) 
3.430944

>  <CG3:Clash>  (544) 
0.371882

>  <Binding Affinity Score>  (544) 
-21.47

>  <CG4:HB>  (544) 
-2.325639

>  <FredScore>  (544) 
-8.558892

>  <CG3:Steric>  (544) 
-9.101089

>  <CG3:LigDesolvHB>  (544) 
-3.249842

>  <ID>  (544) 
14

>  <Unaligned Pharm. Score>  (544) 
37.66

>  <CG3:ProDesolv>  (544) 
2.314852

>  <IC50>  (544) 
10001

>  <COVALENT_DIST>  (544) 
5.33

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0412   17.5073   -5.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   18.3228   -5.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   19.0728   -5.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   20.0448   -6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   20.2141   -5.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   18.8881   -4.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   18.3794   -3.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   16.9312   -3.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   16.1733   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   16.7880   -3.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   16.0013   -3.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   14.6548   -3.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   14.1039   -3.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   12.7603   -3.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   12.5620   -3.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   13.7969   -3.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   14.7806   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   13.9628   -3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   11.5614   -3.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   12.0284   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   16.5243   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   16.4557   -3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   18.8960   -3.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   19.8678   -3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   18.2063   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   18.7145   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   19.0184   -4.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   18.1463   -5.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   20.5681   -6.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   20.9620   -4.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   21.4033   -6.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   22.0912   -6.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   21.2860   -6.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   21.8028   -5.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   19.6855   -7.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   18.5082   -7.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   17.7400   -8.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   16.9944   -7.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   17.8291   -9.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   19.2625   -7.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (545) 
45

>  <CG3:LigDesolv>  (545) 
3.761262

>  <CG3:Clash>  (545) 
0.336642

>  <Binding Affinity Score>  (545) 
-19.55

>  <CG4:HB>  (545) 
-2.524718

>  <FredScore>  (545) 
-8.529057

>  <CG3:Steric>  (545) 
-9.429834

>  <CG3:LigDesolvHB>  (545) 
-3.238059

>  <ID>  (545) 
14

>  <Unaligned Pharm. Score>  (545) 
36.36

>  <CG3:ProDesolv>  (545) 
2.56565

>  <IC50>  (545) 
10001

>  <COVALENT_DIST>  (545) 
4.83

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9966   21.5274   -4.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   20.4666   -3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   19.4052   -4.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   19.5416   -5.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   18.9142   -6.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   17.4511   -6.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   17.2973   -5.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   15.8909   -4.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   15.3966   -4.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   16.2481   -3.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   15.7140   -3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   14.4194   -3.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   13.6256   -3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   12.2624   -3.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   11.7843   -3.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   12.8568   -4.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   14.0287   -4.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   12.7935   -4.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   10.7248   -3.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   11.6970   -3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   16.4227   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   15.2408   -5.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   17.9961   -3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   17.9940   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   17.4680   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   17.7326   -5.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   17.0639   -7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   16.8415   -6.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456   18.9613   -7.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   19.4694   -6.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   20.9425   -5.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   20.9075   -5.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   21.3084   -4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   21.6133   -5.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   18.8991   -4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   20.3088   -2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   20.9222   -2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   21.5245   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   20.8442   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   19.6997   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (546) 
46

>  <CG3:LigDesolv>  (546) 
3.049237

>  <CG3:Clash>  (546) 
0.534315

>  <Binding Affinity Score>  (546) 
-23.94

>  <CG4:HB>  (546) 
-2.594889

>  <FredScore>  (546) 
-8.332808

>  <CG3:Steric>  (546) 
-8.054741

>  <CG3:LigDesolvHB>  (546) 
-3.344267

>  <ID>  (546) 
14

>  <Unaligned Pharm. Score>  (546) 
37.81

>  <CG3:ProDesolv>  (546) 
2.077536

>  <IC50>  (546) 
10001

>  <COVALENT_DIST>  (546) 
5.56

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5074   21.8259   -5.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   20.7764   -5.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   19.6607   -5.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   19.7627   -6.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   18.8694   -6.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   17.4002   -5.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   17.1980   -5.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   16.0203   -4.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   15.3136   -4.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   15.9573   -4.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   15.2205   -3.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   13.8998   -3.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   13.3181   -3.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   11.9890   -3.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   11.7496   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   12.9428   -3.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   13.9430   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   13.0705   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   10.7530   -3.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   11.2929   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   15.7658   -3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   15.7052   -4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   18.4103   -4.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   18.2608   -4.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   18.4933   -3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   17.0091   -6.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   16.8569   -6.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   16.9346   -5.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   19.2509   -5.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   18.9460   -6.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   19.4908   -7.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   19.6110   -8.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   20.1919   -7.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   18.4756   -7.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   20.7978   -6.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   20.6921   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   21.0826   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   21.4546   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   21.0443   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   20.3159   -4.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (547) 
47

>  <CG3:LigDesolv>  (547) 
4.13116

>  <CG3:Clash>  (547) 
0.335318

>  <Binding Affinity Score>  (547) 
-18.31

>  <CG4:HB>  (547) 
-2.584964

>  <FredScore>  (547) 
-8.165442

>  <CG3:Steric>  (547) 
-9.613499

>  <CG3:LigDesolvHB>  (547) 
-3.171633

>  <ID>  (547) 
14

>  <Unaligned Pharm. Score>  (547) 
37.55

>  <CG3:ProDesolv>  (547) 
2.738177

>  <IC50>  (547) 
10001

>  <COVALENT_DIST>  (547) 
5.17

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.8380   17.9249   -6.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   18.7308   -6.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   18.4550   -6.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   19.5638   -6.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   19.1615   -6.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   17.6775   -6.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   17.0364   -5.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   15.6409   -5.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   15.2096   -4.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   16.1147   -3.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   15.6409   -3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   14.3614   -2.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   13.5124   -3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   12.1478   -3.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   11.6050   -4.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   12.6372   -4.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   13.8506   -4.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   12.5203   -5.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   10.5340   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   11.6225   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   16.3915   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   14.9511   -5.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   17.1453   -5.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   16.9675   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   16.3329   -6.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   17.5440   -4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   17.5645   -6.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   17.1642   -7.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   19.4575   -7.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   19.7576   -5.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   20.2439   -4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   21.0970   -4.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   20.5823   -4.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   19.5367   -3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   20.3394   -6.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   20.0881   -7.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   20.2240   -8.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   19.3482   -9.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   21.1931   -8.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   20.9372   -6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (548) 
48

>  <CG3:LigDesolv>  (548) 
3.411923

>  <CG3:Clash>  (548) 
0.225123

>  <Binding Affinity Score>  (548) 
-16.2

>  <CG4:HB>  (548) 
-1.956414

>  <FredScore>  (548) 
-8.07313

>  <CG3:Steric>  (548) 
-9.454245

>  <CG3:LigDesolvHB>  (548) 
-2.060331

>  <ID>  (548) 
14

>  <Unaligned Pharm. Score>  (548) 
37.58

>  <CG3:ProDesolv>  (548) 
1.760814

>  <IC50>  (548) 
10001

>  <COVALENT_DIST>  (548) 
5.19

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.7113   21.5097   -4.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   20.5139   -4.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   19.6467   -4.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   19.9832   -5.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   19.2374   -6.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   17.7267   -6.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   17.3933   -5.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   15.9811   -4.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   15.2772   -4.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   15.9145   -4.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   15.1807   -3.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   13.8687   -3.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   13.2930   -3.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   11.9733   -3.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   11.7379   -3.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   12.9241   -4.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   13.9159   -4.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   13.0529   -4.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   10.7487   -3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   11.2807   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   15.7207   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   15.4898   -5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   18.2128   -3.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   18.0646   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   17.8887   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   17.6071   -5.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   17.2293   -7.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   17.3258   -6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   19.4374   -7.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   19.5911   -7.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   21.4675   -5.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   21.5784   -6.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   21.9393   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   21.9459   -5.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   19.5453   -4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   20.2183   -2.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   20.5677   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   21.0598   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   20.3775   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   19.7258   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (549) 
49

>  <CG3:LigDesolv>  (549) 
4.154347

>  <CG3:Clash>  (549) 
0.392644

>  <Binding Affinity Score>  (549) 
-25.27

>  <CG4:HB>  (549) 
-2.46393

>  <FredScore>  (549) 
-7.370304

>  <CG3:Steric>  (549) 
-9.141659

>  <CG3:LigDesolvHB>  (549) 
-2.762982

>  <ID>  (549) 
14

>  <Unaligned Pharm. Score>  (549) 
38.05

>  <CG3:ProDesolv>  (549) 
2.451276

>  <IC50>  (549) 
10001

>  <COVALENT_DIST>  (549) 
5.87

$$$$
14
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3539   18.8673   -3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   18.8195   -4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   17.7049   -5.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   17.7757   -6.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   16.3948   -6.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   15.3480   -6.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   15.6140   -5.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   14.3563   -5.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   14.2371   -4.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   15.3350   -4.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   15.1644   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   14.0276   -3.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   12.9754   -3.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   11.6826   -3.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   10.8763   -3.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   11.6640   -4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   12.9971   -4.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   11.3090   -4.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    9.8150   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   11.3716   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   16.0634   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   13.5261   -5.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   16.4294   -4.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   16.6798   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   15.8097   -4.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   16.1703   -6.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   15.3164   -7.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   14.3447   -6.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481   16.0438   -6.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   16.4676   -7.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   18.4676   -7.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   18.5364   -8.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   19.4669   -7.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   17.8930   -7.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797   18.3972   -6.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   20.0299   -4.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   21.1629   -4.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   21.1864   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   22.0834   -5.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   19.9671   -5.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 31  1  0
  4 35  1  0
  5  6  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7  8  1  0
  7 23  1  0
  7 26  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 23 24  1  0
 23 25  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (550) 
50

>  <CG3:LigDesolv>  (550) 
4.048637

>  <CG3:Clash>  (550) 
0.634699

>  <Binding Affinity Score>  (550) 
-15.89

>  <CG4:HB>  (550) 
-1.941352

>  <FredScore>  (550) 
-6.165815

>  <CG3:Steric>  (550) 
-7.943088

>  <CG3:LigDesolvHB>  (550) 
-2.846521

>  <ID>  (550) 
14

>  <Unaligned Pharm. Score>  (550) 
-1.0

>  <CG3:ProDesolv>  (550) 
1.881811

>  <IC50>  (550) 
10001

>  <COVALENT_DIST>  (550) 
4.91

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0398   19.3279   -7.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   19.7497   -6.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   18.9581   -5.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   17.5261   -5.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   16.8962   -4.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   17.0578   -4.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   18.4238   -4.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   19.4501   -5.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   19.7687   -4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   20.3614   -5.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   18.2748   -6.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   17.5868   -6.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   19.2436   -6.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   17.8864   -6.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066   18.8229   -4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   16.2512   -4.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   16.9178   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   15.4901   -4.4142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   15.0166   -4.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   15.8895   -3.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   15.3752   -3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   14.0822   -3.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   13.2666   -3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   11.8990   -3.6807 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   11.3965   -4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   12.4579   -4.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   13.6479   -4.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   12.3754   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   10.3299   -4.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   11.3461   -3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   16.1008   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   14.8224   -4.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   17.3837   -3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   17.0573   -6.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   17.3435   -5.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   21.1955   -6.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   21.8677   -7.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   21.3533   -8.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   22.9301   -7.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   21.6734   -5.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 18  1  0
  5 33  1  0
  6  7  1  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 21 22  2  0
 21 31  1  0
 22 23  1  0
 23 24  1  0
 23 27  2  0
 24 25  1  0
 24 30  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (551) 
1

>  <AlignmentState>  (551) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (551) 
3.82221

>  <CG3:Clash>  (551) 
0.21293

>  <Binding Affinity Score>  (551) 
-17.95

>  <CG4:HB>  (551) 
-2.453869

>  <FredScore>  (551) 
-11.327426

>  <CG3:Steric>  (551) 
-11.555875

>  <CG3:LigDesolvHB>  (551) 
-3.315384

>  <ID>  (551) 
15

>  <Unaligned Pharm. Score>  (551) 
47.74

>  <CG3:ProDesolv>  (551) 
1.962562

>  <IC50>  (551) 
60

>  <COVALENT_DIST>  (551) 
1.03

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0386   18.7351   -7.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   19.1348   -7.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   18.3145   -6.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   17.0125   -5.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   16.9583   -4.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   17.3390   -4.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   18.7098   -4.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   18.7251   -6.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   19.7210   -6.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   18.0237   -6.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   19.0648   -4.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   19.0756   -3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   20.0484   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   18.3278   -5.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   19.4709   -4.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   16.5805   -4.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   17.3646   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   15.6245   -3.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   15.1493   -3.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   16.0077   -3.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   15.4924   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   14.2110   -3.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   13.4095   -3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   12.0561   -3.6313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   11.5653   -4.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   12.6202   -4.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   13.7936   -3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   12.5441   -4.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   10.5107   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   11.5046   -3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   16.2061   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   15.0117   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   17.6538   -3.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   16.2501   -6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   16.8063   -6.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   20.5887   -7.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   21.3144   -8.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   20.8365   -9.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   22.3857   -8.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   21.0290   -6.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 18  1  0
  5 33  1  0
  6  7  1  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 21 22  2  0
 21 31  1  0
 22 23  1  0
 23 24  1  0
 23 27  2  0
 24 25  1  0
 24 30  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (552) 
2

>  <AlignmentState>  (552) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (552) 
4.283645

>  <CG3:Clash>  (552) 
0.312049

>  <Binding Affinity Score>  (552) 
-22.75

>  <CG4:HB>  (552) 
-2.473961

>  <FredScore>  (552) 
-11.119143

>  <CG3:Steric>  (552) 
-12.055835

>  <CG3:LigDesolvHB>  (552) 
-3.142419

>  <ID>  (552) 
15

>  <Unaligned Pharm. Score>  (552) 
47.46

>  <CG3:ProDesolv>  (552) 
1.957377

>  <IC50>  (552) 
60

>  <COVALENT_DIST>  (552) 
1.15

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1158   20.0755   -6.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   20.0800   -6.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   18.9632   -5.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   17.5924   -5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   17.0040   -4.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   15.6167   -4.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   15.2117   -3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   16.1385   -3.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   15.6902   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   14.4180   -3.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   13.5466   -3.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   12.1824   -3.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   11.6131   -3.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   12.6276   -3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   13.8574   -3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   12.4885   -4.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   10.5382   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   11.6743   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   16.4578   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   14.9094   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   17.1085   -4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   18.5605   -4.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   19.1141   -5.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   20.1650   -5.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   18.5729   -6.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   18.6583   -4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   18.2861   -3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   19.6960   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   18.0637   -4.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   19.1697   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   16.4673   -4.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   16.7492   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   17.5480   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   17.0040   -6.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   17.5607   -5.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   21.3645   -6.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   22.3979   -5.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   22.2877   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   23.3659   -5.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   21.4353   -6.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (553) 
3

>  <CG3:LigDesolv>  (553) 
3.592589

>  <CG3:Clash>  (553) 
0.306279

>  <Binding Affinity Score>  (553) 
-21.65

>  <CG4:HB>  (553) 
-2.727326

>  <FredScore>  (553) 
-10.847272

>  <CG3:Steric>  (553) 
-10.690546

>  <CG3:LigDesolvHB>  (553) 
-3.424772

>  <ID>  (553) 
15

>  <Unaligned Pharm. Score>  (553) 
46.76

>  <CG3:ProDesolv>  (553) 
2.096503

>  <IC50>  (553) 
60

>  <COVALENT_DIST>  (553) 
2.44

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3692   19.4356   -7.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   19.3751   -7.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   18.2575   -6.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   16.9560   -6.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   16.5004   -5.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   15.1635   -4.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   14.8874   -4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   15.9003   -4.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   15.5768   -3.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   14.3574   -3.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3959   -3.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   12.0542   -3.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   11.3711   -3.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   12.2886   -4.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   13.5755   -4.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   12.0487   -4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   10.2943   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   11.6333   -3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   16.4109   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   14.3935   -4.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   16.5196   -5.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   17.9045   -5.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   18.3260   -6.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   19.3351   -7.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   17.6587   -7.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   17.9094   -5.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   17.6337   -4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   18.9030   -5.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190   17.1950   -6.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   18.6336   -4.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   15.7623   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   16.2622   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   17.1702   -4.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   16.2464   -7.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   16.9951   -6.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   20.5772   -7.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   21.7161   -7.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   21.7497   -6.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   22.6316   -7.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   20.5041   -8.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (554) 
4

>  <CG3:LigDesolv>  (554) 
3.79397

>  <CG3:Clash>  (554) 
0.233851

>  <Binding Affinity Score>  (554) 
-16.51

>  <CG4:HB>  (554) 
-2.23308

>  <FredScore>  (554) 
-10.637793

>  <CG3:Steric>  (554) 
-10.718254

>  <CG3:LigDesolvHB>  (554) 
-3.468051

>  <ID>  (554) 
15

>  <Unaligned Pharm. Score>  (554) 
37.29

>  <CG3:ProDesolv>  (554) 
1.753773

>  <IC50>  (554) 
60

>  <COVALENT_DIST>  (554) 
2.04

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0164   20.2622   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   20.1623   -4.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   18.9809   -5.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   17.6768   -5.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   16.5717   -4.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   15.2906   -4.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   14.8342   -4.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   15.7201   -4.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   15.2224   -3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   13.9353   -3.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   13.1062   -3.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   11.7402   -3.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   11.2215   -4.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   12.2706   -4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   13.4698   -4.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   12.1741   -4.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   10.1534   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   11.1987   -3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   15.9580   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   14.7009   -5.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   16.5499   -4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   17.9300   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   19.0079   -5.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   19.9950   -5.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   18.8487   -6.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286   17.9283   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488   17.1763   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   18.9064   -4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   17.7011   -6.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   18.1619   -3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   16.2583   -5.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   15.8001   -4.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   16.7408   -3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   17.4820   -6.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   17.6966   -5.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   21.3832   -4.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   22.4335   -5.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   22.3829   -6.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   23.3574   -5.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   21.3955   -3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (555) 
5

>  <CG3:LigDesolv>  (555) 
3.154589

>  <CG3:Clash>  (555) 
0.338475

>  <Binding Affinity Score>  (555) 
-23.22

>  <CG4:HB>  (555) 
-2.479458

>  <FredScore>  (555) 
-10.600738

>  <CG3:Steric>  (555) 
-9.987892

>  <CG3:LigDesolvHB>  (555) 
-3.320201

>  <ID>  (555) 
15

>  <Unaligned Pharm. Score>  (555) 
-1.0

>  <CG3:ProDesolv>  (555) 
1.693749

>  <IC50>  (555) 
60

>  <COVALENT_DIST>  (555) 
3.25

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.6463   21.9073   -4.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   20.8056   -4.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   19.6497   -5.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   18.3330   -5.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   17.2321   -4.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   15.9428   -4.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   15.4439   -4.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   16.2963   -4.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   15.7577   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   14.4577   -3.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   13.6633   -3.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   12.2953   -3.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   11.8180   -4.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   12.8962   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   14.0707   -4.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   12.8349   -4.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   10.7552   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   11.7260   -3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   16.4672   -3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   15.3802   -5.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   17.2569   -4.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   18.6478   -4.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   19.7210   -5.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   20.7142   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   19.5870   -6.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   18.6935   -4.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242   17.9440   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868   19.6784   -4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   18.4910   -6.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   18.8556   -3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   16.9912   -5.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   16.5083   -4.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   17.3755   -3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   18.1609   -6.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   18.3183   -5.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   20.7086   -4.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   20.4043   -3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   20.2328   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   20.3188   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   20.8870   -5.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (556) 
6

>  <CG3:LigDesolv>  (556) 
2.599101

>  <CG3:Clash>  (556) 
0.283213

>  <Binding Affinity Score>  (556) 
-22.41

>  <CG4:HB>  (556) 
-2.278539

>  <FredScore>  (556) 
-10.520548

>  <CG3:Steric>  (556) 
-9.762344

>  <CG3:LigDesolvHB>  (556) 
-3.29285

>  <ID>  (556) 
15

>  <Unaligned Pharm. Score>  (556) 
37.88

>  <CG3:ProDesolv>  (556) 
1.930871

>  <IC50>  (556) 
60

>  <COVALENT_DIST>  (556) 
4.52

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4276   19.4730   -7.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   19.9864   -6.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   19.2820   -5.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   17.8312   -5.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   17.2752   -4.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   15.8465   -4.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   15.2760   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   16.0694   -3.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   15.4620   -3.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   14.1430   -3.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   13.4093   -3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   12.0408   -3.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   11.6354   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   12.7608   -3.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   13.8905   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   12.7597   -4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   10.5836   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   11.4253   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   16.1255   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   15.2373   -4.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   17.5669   -3.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   18.9602   -4.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   19.8837   -4.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   20.1911   -3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   20.8129   -5.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   18.8520   -5.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   18.2399   -5.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   19.8438   -6.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   18.3941   -6.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   19.4338   -3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   16.7946   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   17.4754   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   17.7384   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   17.3841   -6.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   17.5567   -5.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   21.4509   -6.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   22.0758   -7.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   21.5103   -8.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   23.1488   -7.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   21.9802   -5.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (557) 
7

>  <CG3:LigDesolv>  (557) 
3.780435

>  <CG3:Clash>  (557) 
0.358448

>  <Binding Affinity Score>  (557) 
-22.14

>  <CG4:HB>  (557) 
-2.692788

>  <FredScore>  (557) 
-10.426629

>  <CG3:Steric>  (557) 
-10.795443

>  <CG3:LigDesolvHB>  (557) 
-3.537811

>  <ID>  (557) 
15

>  <Unaligned Pharm. Score>  (557) 
47.99

>  <CG3:ProDesolv>  (557) 
2.460531

>  <IC50>  (557) 
60

>  <COVALENT_DIST>  (557) 
0.96

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8410   21.6221   -3.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   20.6717   -4.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   19.5605   -4.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   18.2076   -5.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   17.1562   -4.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   15.8348   -4.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   15.2619   -4.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   16.0501   -3.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   15.4404   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   14.1238   -3.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   13.3954   -3.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   12.0304   -3.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   11.6300   -3.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   12.7550   -4.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   13.8793   -4.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   12.7572   -4.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   10.5816   -4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   11.4140   -3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   16.0997   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   15.3060   -5.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   17.2760   -4.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   18.7011   -4.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   19.7229   -5.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   20.7389   -5.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   19.5972   -6.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   18.8407   -5.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   18.1271   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   19.8494   -4.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   18.6469   -6.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   18.9025   -3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   17.0220   -5.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   16.5617   -4.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   17.2897   -3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   18.0380   -6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   18.1265   -4.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   20.7203   -4.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   21.9087   -4.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   22.8190   -4.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   22.0087   -5.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   19.7909   -4.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (558) 
8

>  <CG3:LigDesolv>  (558) 
3.011838

>  <CG3:Clash>  (558) 
0.317623

>  <Binding Affinity Score>  (558) 
-20.68

>  <CG4:HB>  (558) 
-2.527303

>  <FredScore>  (558) 
-10.257266

>  <CG3:Steric>  (558) 
-10.425431

>  <CG3:LigDesolvHB>  (558) 
-3.10386

>  <ID>  (558) 
15

>  <Unaligned Pharm. Score>  (558) 
38.17

>  <CG3:ProDesolv>  (558) 
2.469867

>  <IC50>  (558) 
60

>  <COVALENT_DIST>  (558) 
3.7

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.0934   21.7847   -4.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   20.6830   -4.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   19.5271   -4.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   18.2105   -5.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   17.1096   -4.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   15.8203   -4.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   15.3214   -4.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   16.1738   -3.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   15.6351   -3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   14.3352   -3.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   13.5408   -3.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   12.1727   -3.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   11.6955   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   12.7737   -4.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   13.9481   -4.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   12.7124   -4.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   10.6326   -4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   11.6035   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   16.3447   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   15.2577   -5.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   17.1343   -4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   18.5253   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   19.5984   -5.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   20.5917   -4.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   19.4644   -6.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296   18.5709   -4.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   17.8215   -4.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   19.5559   -4.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587   18.3685   -5.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   18.7331   -3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   16.8686   -5.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   16.3858   -4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   17.2530   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   18.0384   -6.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   18.1958   -4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   20.5861   -4.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   20.2818   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   20.1103   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   20.1963   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   20.7645   -5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (559) 
9

>  <CG3:LigDesolv>  (559) 
2.784519

>  <CG3:Clash>  (559) 
0.393676

>  <Binding Affinity Score>  (559) 
-27.55

>  <CG4:HB>  (559) 
-2.628423

>  <FredScore>  (559) 
-10.246414

>  <CG3:Steric>  (559) 
-9.72112

>  <CG3:LigDesolvHB>  (559) 
-3.422103

>  <ID>  (559) 
15

>  <Unaligned Pharm. Score>  (559) 
-1.0

>  <CG3:ProDesolv>  (559) 
2.347037

>  <IC50>  (559) 
60

>  <COVALENT_DIST>  (559) 
4.87

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1669   18.4091   -8.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   18.8088   -7.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   17.9885   -6.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   16.6865   -6.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   16.6323   -4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   15.2985   -4.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   14.8233   -3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   15.6818   -3.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   15.1664   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   13.8851   -3.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   13.0835   -3.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   11.7301   -3.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   11.2393   -4.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   12.2942   -4.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   13.4677   -3.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   12.2181   -4.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   10.1847   -4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   11.1786   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   15.8801   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   14.6858   -3.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   17.0130   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   18.3838   -4.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   18.3991   -6.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   19.3950   -6.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   17.6977   -7.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   18.7388   -4.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427   18.7496   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   19.7224   -5.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   18.0018   -5.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   19.1449   -4.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   16.2545   -4.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   17.0386   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   17.3278   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   15.9241   -6.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   16.4803   -6.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   20.2627   -7.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   20.9884   -8.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   20.5105   -9.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   22.0597   -8.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   20.7030   -6.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (560) 
10

>  <CG3:LigDesolv>  (560) 
4.085758

>  <CG3:Clash>  (560) 
0.401035

>  <Binding Affinity Score>  (560) 
-22.77

>  <CG4:HB>  (560) 
-2.389051

>  <FredScore>  (560) 
-10.239798

>  <CG3:Steric>  (560) 
-11.574726

>  <CG3:LigDesolvHB>  (560) 
-2.812545

>  <ID>  (560) 
15

>  <Unaligned Pharm. Score>  (560) 
-1.0

>  <CG3:ProDesolv>  (560) 
2.049731

>  <IC50>  (560) 
60

>  <COVALENT_DIST>  (560) 
1.4

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.6812   21.3078   -5.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   20.1841   -5.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   19.0417   -5.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   17.6570   -5.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   16.9349   -4.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   15.5446   -4.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   15.1024   -4.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   15.9930   -3.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   15.5092   -3.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   14.2321   -3.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   13.3977   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   12.0392   -3.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   11.5115   -4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   12.5474   -4.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   13.7474   -4.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   12.4417   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   10.4474   -4.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   11.5081   -3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   16.2482   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   14.8639   -4.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   17.0298   -4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   18.4953   -4.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   19.1836   -5.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   20.2408   -5.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   18.7352   -6.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   18.5903   -4.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   18.1207   -3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727   19.6353   -4.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   18.0837   -5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   19.0147   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   16.4720   -5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   16.5702   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   17.3877   -3.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   17.1622   -6.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   17.6230   -5.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   20.0430   -6.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   19.6027   -7.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   19.3546   -8.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   19.4784   -8.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   20.3001   -6.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (561) 
11

>  <CG3:LigDesolv>  (561) 
3.226378

>  <CG3:Clash>  (561) 
0.271453

>  <Binding Affinity Score>  (561) 
-15.6

>  <CG4:HB>  (561) 
-2.073837

>  <FredScore>  (561) 
-10.209084

>  <CG3:Steric>  (561) 
-10.668789

>  <CG3:LigDesolvHB>  (561) 
-2.902819

>  <ID>  (561) 
15

>  <Unaligned Pharm. Score>  (561) 
37.6

>  <CG3:ProDesolv>  (561) 
1.938531

>  <IC50>  (561) 
60

>  <COVALENT_DIST>  (561) 
2.36

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7310   20.8348   -6.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   19.6920   -6.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   18.5391   -6.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   17.1879   -6.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   16.5592   -4.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   15.1888   -4.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   14.8328   -4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   15.7944   -3.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   15.3934   -3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   14.1392   -3.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   13.2316   -3.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   11.8736   -3.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   11.2594   -4.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   12.2384   -4.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   13.4924   -4.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   12.0602   -4.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   10.1818   -4.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   11.3982   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   16.1880   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   14.4560   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   16.5977   -4.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   18.0319   -5.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   18.6269   -6.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   19.6663   -6.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   18.0804   -7.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751   18.0647   -5.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   17.6635   -4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   19.0902   -5.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697   17.4641   -6.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   18.6456   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   15.9482   -5.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   16.2106   -4.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   17.1099   -3.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   16.5979   -6.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   17.2022   -5.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   19.5379   -7.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   18.9840   -8.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   18.6549   -8.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   18.8442   -8.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   19.8780   -6.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (562) 
12

>  <CG3:LigDesolv>  (562) 
3.131972

>  <CG3:Clash>  (562) 
0.296542

>  <Binding Affinity Score>  (562) 
-16.82

>  <CG4:HB>  (562) 
-2.181507

>  <FredScore>  (562) 
-10.207061

>  <CG3:Steric>  (562) 
-10.364617

>  <CG3:LigDesolvHB>  (562) 
-2.941981

>  <ID>  (562) 
15

>  <Unaligned Pharm. Score>  (562) 
37.36

>  <CG3:ProDesolv>  (562) 
1.852532

>  <IC50>  (562) 
60

>  <COVALENT_DIST>  (562) 
2.8

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.0758   20.1471   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   19.8879   -4.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   18.6322   -5.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   17.4262   -5.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   16.2355   -4.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   15.0434   -4.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   14.7507   -4.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   15.7569   -4.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   15.4171   -3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   14.1867   -3.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   13.2325   -3.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   11.8830   -3.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   11.2111   -4.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   12.1439   -4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   13.4287   -4.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   11.9153   -4.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   10.1305   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   11.4499   -3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   16.2463   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   14.3922   -5.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   16.0140   -4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   17.2993   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   18.4668   -5.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   19.3896   -5.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   18.2925   -6.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   17.0997   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   16.2851   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848   18.0117   -4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3222   16.8577   -6.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   17.5411   -3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   15.7024   -5.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   15.2049   -4.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   16.4232   -3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   17.2288   -6.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   17.5854   -5.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   20.9883   -4.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   22.0686   -5.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   22.1293   -6.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   22.9086   -5.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   20.8910   -3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (563) 
13

>  <CG3:LigDesolv>  (563) 
2.82684

>  <CG3:Clash>  (563) 
0.394217

>  <Binding Affinity Score>  (563) 
-17.26

>  <CG4:HB>  (563) 
-2.226455

>  <FredScore>  (563) 
-10.124619

>  <CG3:Steric>  (563) 
-9.498737

>  <CG3:LigDesolvHB>  (563) 
-3.089822

>  <ID>  (563) 
15

>  <Unaligned Pharm. Score>  (563) 
37.16

>  <CG3:ProDesolv>  (563) 
1.469338

>  <IC50>  (563) 
60

>  <COVALENT_DIST>  (563) 
3.98

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3278   20.2396   -6.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   19.1757   -6.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   17.9420   -6.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   16.6472   -6.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   15.9087   -4.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   14.5898   -4.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   14.3496   -4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   15.3823   -3.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   15.0937   -3.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   13.8927   -3.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   12.9101   -3.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   11.5791   -3.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   10.8674   -4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   11.7557   -4.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   13.0536   -4.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   11.4894   -4.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    9.7936   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   11.1830   -3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   15.9429   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   13.8051   -5.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   15.7868   -4.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   17.1681   -5.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   17.8761   -6.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   18.8798   -6.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   17.3335   -7.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   17.0436   -5.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129   16.5629   -4.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187   18.0321   -5.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998   16.4454   -6.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   17.7753   -4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   15.1335   -5.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   15.3221   -4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   16.4585   -3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   16.0708   -6.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   16.7718   -5.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   19.2141   -6.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   20.3222   -5.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   21.1760   -5.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   20.4105   -5.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   18.3426   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (564) 
14

>  <CG3:LigDesolv>  (564) 
3.209622

>  <CG3:Clash>  (564) 
0.363168

>  <Binding Affinity Score>  (564) 
-21.1

>  <CG4:HB>  (564) 
-2.137788

>  <FredScore>  (564) 
-9.956963

>  <CG3:Steric>  (564) 
-10.406712

>  <CG3:LigDesolvHB>  (564) 
-2.889028

>  <ID>  (564) 
15

>  <Unaligned Pharm. Score>  (564) 
-1.0

>  <CG3:ProDesolv>  (564) 
1.903775

>  <IC50>  (564) 
60

>  <COVALENT_DIST>  (564) 
2.99

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7044   20.8606   -4.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   19.9047   -4.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   18.6951   -4.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   17.3841   -5.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   16.3313   -4.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   15.0340   -4.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   14.6242   -4.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   15.5393   -3.9435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   15.0868   -3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   13.8206   -3.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   12.9608   -3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   11.6050   -3.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   11.0466   -3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   12.0595   -3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   13.2771   -3.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   11.9273   -4.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    9.9796   -3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   11.0955   -2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   15.8450   -3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   14.3963   -5.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   16.2774   -4.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   17.6675   -4.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   18.6924   -5.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   19.6899   -4.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   18.4570   -6.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   17.6297   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   16.9172   -3.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183   18.6168   -4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   17.3278   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   17.9746   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   15.9119   -5.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   15.5700   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   16.5765   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   17.1138   -6.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   17.4331   -4.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   20.0580   -5.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   21.2740   -5.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902   22.1302   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   21.4497   -6.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   19.1802   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (565) 
15

>  <CG3:LigDesolv>  (565) 
3.20559

>  <CG3:Clash>  (565) 
0.560446

>  <Binding Affinity Score>  (565) 
-21.96

>  <CG4:HB>  (565) 
-2.371913

>  <FredScore>  (565) 
-9.859876

>  <CG3:Steric>  (565) 
-9.957745

>  <CG3:LigDesolvHB>  (565) 
-3.420103

>  <ID>  (565) 
15

>  <Unaligned Pharm. Score>  (565) 
-1.0

>  <CG3:ProDesolv>  (565) 
2.12385

>  <IC50>  (565) 
60

>  <COVALENT_DIST>  (565) 
2.99

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1338   19.7949   -7.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   18.8026   -6.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   17.7868   -6.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   16.5649   -5.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   16.3627   -4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   15.0891   -3.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   14.7497   -3.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   15.7152   -3.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   15.3306   -3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   14.0899   -3.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   13.1776   -3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   11.8304   -3.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   11.2071   -3.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   12.1694   -3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   13.4222   -3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   11.9810   -3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   10.1358   -4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   11.3676   -3.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   16.1278   -3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   14.4153   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   16.4104   -4.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   17.7121   -4.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   17.8800   -6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   18.8344   -6.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   17.0895   -6.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   17.7349   -4.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   17.6411   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214   18.6728   -5.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498   16.9072   -5.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   18.5572   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   15.5502   -4.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   16.3387   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   17.1529   -3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   15.7316   -6.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   16.5967   -5.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   18.6818   -6.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   18.6195   -5.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   18.6577   -4.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   18.5304   -5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   18.6471   -7.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (566) 
16

>  <CG3:LigDesolv>  (566) 
3.817023

>  <CG3:Clash>  (566) 
0.3804

>  <Binding Affinity Score>  (566) 
-22.34

>  <CG4:HB>  (566) 
-2.063648

>  <FredScore>  (566) 
-9.773634

>  <CG3:Steric>  (566) 
-11.263243

>  <CG3:LigDesolvHB>  (566) 
-2.271972

>  <ID>  (566) 
15

>  <Unaligned Pharm. Score>  (566) 
37.06

>  <CG3:ProDesolv>  (566) 
1.627806

>  <IC50>  (566) 
60

>  <COVALENT_DIST>  (566) 
3.83

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3830   20.1979   -6.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   19.1274   -6.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   17.9080   -6.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   16.6049   -6.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   15.8972   -5.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   14.5696   -4.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   14.3152   -4.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   15.3415   -4.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   15.0390   -3.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   13.8293   -3.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   12.8536   -3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   11.5167   -3.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   10.8152   -4.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   11.7160   -4.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   13.0113   -4.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   11.4596   -5.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    9.7388   -4.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   11.1105   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   15.8835   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   13.7895   -5.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   15.8012   -5.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   17.1904   -5.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   17.8669   -6.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   18.8763   -6.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   17.3133   -7.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   17.0905   -5.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   16.6323   -4.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   18.0848   -5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   16.4820   -6.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   17.8087   -4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   15.1390   -6.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   15.3590   -4.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   16.4573   -4.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   16.0158   -7.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   16.7126   -6.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   19.1407   -6.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   20.2454   -6.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   21.1147   -5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   20.3157   -6.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   18.2543   -6.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (567) 
17

>  <CG3:LigDesolv>  (567) 
3.158345

>  <CG3:Clash>  (567) 
0.319326

>  <Binding Affinity Score>  (567) 
-16.09

>  <CG4:HB>  (567) 
-2.101769

>  <FredScore>  (567) 
-9.771511

>  <CG3:Steric>  (567) 
-10.170732

>  <CG3:LigDesolvHB>  (567) 
-2.927112

>  <ID>  (567) 
15

>  <Unaligned Pharm. Score>  (567) 
-1.0

>  <CG3:ProDesolv>  (567) 
1.950433

>  <IC50>  (567) 
60

>  <COVALENT_DIST>  (567) 
2.84

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3113   21.2770   -4.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   20.2988   -5.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   19.1248   -5.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   17.7830   -5.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   16.7613   -4.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   15.4374   -5.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   14.9634   -4.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   15.8268   -4.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   15.3125   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   14.0280   -3.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   13.2216   -3.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   11.8640   -3.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   11.3693   -3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   12.4253   -4.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   13.6041   -4.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   12.3467   -4.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   10.3112   -3.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   11.3128   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   16.0303   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   14.8301   -5.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   16.7856   -5.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   18.2048   -5.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   19.1971   -6.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   20.2137   -5.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   18.9758   -7.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   18.2449   -5.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   17.5548   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   19.2518   -5.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   17.9570   -6.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   18.4995   -4.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   16.4365   -6.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   16.0992   -4.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   16.9911   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   17.5221   -6.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   17.7765   -5.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   20.3829   -5.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   21.5764   -5.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   22.4649   -5.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   21.7018   -5.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   19.4744   -5.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (568) 
18

>  <CG3:LigDesolv>  (568) 
2.993511

>  <CG3:Clash>  (568) 
0.287566

>  <Binding Affinity Score>  (568) 
-19.28

>  <CG4:HB>  (568) 
-2.300632

>  <FredScore>  (568) 
-9.552119

>  <CG3:Steric>  (568) 
-10.22739

>  <CG3:LigDesolvHB>  (568) 
-2.615401

>  <ID>  (568) 
15

>  <Unaligned Pharm. Score>  (568) 
-1.0

>  <CG3:ProDesolv>  (568) 
2.310226

>  <IC50>  (568) 
60

>  <COVALENT_DIST>  (568) 
3.03

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3944   21.5908   -6.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   20.4200   -6.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   19.4140   -6.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   17.9972   -5.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   17.5069   -4.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   16.0834   -4.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   15.5333   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   16.3431   -3.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   15.7553   -3.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   14.4420   -3.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   13.6914   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   12.3234   -3.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   11.8979   -3.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   13.0096   -4.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   14.1516   -3.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   12.9915   -4.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   10.8433   -3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   11.7212   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   16.4316   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   15.4622   -4.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   17.8002   -4.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   19.2922   -5.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   19.7450   -6.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   20.8206   -6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   19.2419   -7.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   19.5777   -5.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   19.2752   -4.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   20.6422   -5.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   19.0224   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   19.8661   -4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   17.2051   -5.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   17.5069   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   18.0095   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   17.4364   -6.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   17.8317   -5.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   20.0595   -6.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   20.9859   -6.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   21.9847   -5.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   20.7813   -6.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   19.0530   -6.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (569) 
19

>  <CG3:LigDesolv>  (569) 
3.349451

>  <CG3:Clash>  (569) 
0.34694

>  <Binding Affinity Score>  (569) 
-20.28

>  <CG4:HB>  (569) 
-2.453945

>  <FredScore>  (569) 
-9.470346

>  <CG3:Steric>  (569) 
-9.911199

>  <CG3:LigDesolvHB>  (569) 
-3.298422

>  <ID>  (569) 
15

>  <Unaligned Pharm. Score>  (569) 
38.16

>  <CG3:ProDesolv>  (569) 
2.496828

>  <IC50>  (569) 
60

>  <COVALENT_DIST>  (569) 
3.22

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2362   19.5473   -6.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   19.1566   -6.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   17.9447   -6.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   16.6899   -5.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   16.0957   -4.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   14.8024   -4.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   14.6365   -3.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   15.7224   -3.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   15.5056   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   14.3318   -3.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   13.2938   -3.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   11.9720   -3.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   11.1919   -3.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   12.0263   -3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   13.3614   -3.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   11.7006   -4.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   10.1139   -3.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   11.6256   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   16.3962   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   13.9788   -4.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   15.9493   -4.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   17.2915   -4.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834   17.8548   -6.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   18.8351   -6.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   17.2033   -6.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3310   17.1350   -4.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228   16.7592   -3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   18.0986   -4.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617   16.4337   -5.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   18.0031   -3.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   15.1977   -5.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   15.5935   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   16.7532   -3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   16.0058   -6.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   16.8418   -5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   20.0418   -7.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   19.5903   -8.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   18.5887   -8.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   20.1933   -9.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   21.0344   -7.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (570) 
20

>  <CG3:LigDesolv>  (570) 
3.028559

>  <CG3:Clash>  (570) 
0.398712

>  <Binding Affinity Score>  (570) 
-15.19

>  <CG4:HB>  (570) 
-1.982291

>  <FredScore>  (570) 
-9.412127

>  <CG3:Steric>  (570) 
-9.965177

>  <CG3:LigDesolvHB>  (570) 
-2.475605

>  <ID>  (570) 
15

>  <Unaligned Pharm. Score>  (570) 
-1.0

>  <CG3:ProDesolv>  (570) 
1.583676

>  <IC50>  (570) 
60

>  <COVALENT_DIST>  (570) 
3.54

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4070   19.6183   -5.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   18.4894   -5.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   18.1866   -5.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   16.8434   -5.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   16.7725   -4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   15.3875   -4.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   14.9738   -3.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   15.8895   -3.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   15.4330   -3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   14.1621   -3.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   13.3019   -3.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   11.9419   -3.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   11.3845   -3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   12.4024   -3.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   13.6220   -3.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   12.2720   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   10.3146   -3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   11.4290   -3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   16.1918   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   14.6887   -4.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   17.4681   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   18.9446   -3.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   19.2647   -4.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   19.4872   -5.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   20.1672   -4.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   19.3359   -2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   19.1463   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   20.3938   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   18.7507   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   19.5728   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   16.9438   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   17.4165   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   17.2687   -5.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   16.1612   -4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   16.4942   -6.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   17.3670   -6.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   17.4386   -6.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   18.3093   -5.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667   16.6472   -6.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   16.5154   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (571) 
21

>  <CG3:LigDesolv>  (571) 
2.940331

>  <CG3:Clash>  (571) 
0.544697

>  <Binding Affinity Score>  (571) 
-26.97

>  <CG4:HB>  (571) 
-2.471906

>  <FredScore>  (571) 
-9.402603

>  <CG3:Steric>  (571) 
-8.767787

>  <CG3:LigDesolvHB>  (571) 
-3.381999

>  <ID>  (571) 
15

>  <Unaligned Pharm. Score>  (571) 
-1.0

>  <CG3:ProDesolv>  (571) 
1.73406

>  <IC50>  (571) 
60

>  <COVALENT_DIST>  (571) 
7.61

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7520   21.2777   -6.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   20.0575   -6.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   19.2104   -5.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   17.7786   -5.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   17.0675   -4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   15.6645   -4.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   15.1807   -3.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   16.0400   -3.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   15.5160   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   14.2252   -3.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   13.4233   -3.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   12.0614   -3.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   11.5732   -4.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   12.6383   -4.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   13.8156   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   12.5664   -4.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   10.5129   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   11.5029   -3.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   16.2307   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   15.0068   -4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   17.2093   -3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   18.5991   -4.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   19.6425   -4.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   19.9030   -3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   20.5794   -4.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   18.5235   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511   17.8210   -5.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   19.5061   -5.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   18.1889   -6.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   18.9453   -3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   16.4348   -4.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   17.0028   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   17.5053   -3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   17.3614   -6.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   17.6085   -5.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   19.4407   -6.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   20.1512   -7.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   21.1641   -6.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   19.7530   -7.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   18.4283   -7.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (572) 
22

>  <CG3:LigDesolv>  (572) 
3.322155

>  <CG3:Clash>  (572) 
0.445654

>  <Binding Affinity Score>  (572) 
-21.36

>  <CG4:HB>  (572) 
-2.493457

>  <FredScore>  (572) 
-9.401407

>  <CG3:Steric>  (572) 
-9.99887

>  <CG3:LigDesolvHB>  (572) 
-3.11562

>  <ID>  (572) 
15

>  <Unaligned Pharm. Score>  (572) 
-1.0

>  <CG3:ProDesolv>  (572) 
2.438731

>  <IC50>  (572) 
60

>  <COVALENT_DIST>  (572) 
2.84

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2893   15.6101   -7.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   16.0695   -6.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   16.8209   -5.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   17.1228   -6.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   16.9075   -5.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   15.4859   -4.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   14.9111   -4.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   15.6894   -3.9758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   15.0784   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   13.7690   -3.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   13.0503   -3.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   11.6943   -3.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   11.3023   -3.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   12.4235   -4.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   13.5368   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   12.4304   -4.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   10.2618   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   11.0784   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   15.7297   -3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   14.8884   -4.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   17.6448   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   18.3067   -3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   17.3622   -4.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   17.8779   -4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   16.4942   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   18.7643   -2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   19.4609   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   19.2588   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   17.9045   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   19.2055   -4.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   16.9353   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   18.4131   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   17.2639   -5.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   16.4634   -6.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   18.1553   -6.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389   15.8052   -5.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   15.6603   -6.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   15.7368   -7.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912   15.4650   -6.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186   15.7361   -4.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (573) 
23

>  <CG3:LigDesolv>  (573) 
3.766348

>  <CG3:Clash>  (573) 
0.549909

>  <Binding Affinity Score>  (573) 
-29.41

>  <CG4:HB>  (573) 
-2.495504

>  <FredScore>  (573) 
-9.374302

>  <CG3:Steric>  (573) 
-9.753255

>  <CG3:LigDesolvHB>  (573) 
-3.137426

>  <ID>  (573) 
15

>  <Unaligned Pharm. Score>  (573) 
-1.0

>  <CG3:ProDesolv>  (573) 
1.695626

>  <IC50>  (573) 
60

>  <COVALENT_DIST>  (573) 
8.78

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.8237   17.6734   -8.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   18.6024   -7.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   18.4582   -6.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   17.1868   -5.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   17.2347   -4.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   16.0227   -4.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   15.5479   -3.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   16.4180   -3.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   15.9025   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   14.6109   -3.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   13.7980   -3.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   12.4323   -3.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   11.9325   -3.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   12.9936   -3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   14.1807   -3.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   12.9129   -4.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   10.8677   -3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   11.8790   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   16.6259   -3.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   15.4996   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   18.4508   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   19.7428   -4.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   19.6546   -5.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   20.5596   -5.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   19.5924   -4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   20.9534   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   21.0178   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   21.8634   -4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   20.8564   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   19.8729   -5.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   18.3570   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   18.4990   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   17.2803   -5.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   17.0283   -4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   16.3468   -6.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   19.9655   -7.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   20.2391   -8.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   19.4673   -8.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   21.2210   -8.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   20.7081   -7.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (574) 
24

>  <CG3:LigDesolv>  (574) 
3.712448

>  <CG3:Clash>  (574) 
0.361004

>  <Binding Affinity Score>  (574) 
-21.15

>  <CG4:HB>  (574) 
-2.534746

>  <FredScore>  (574) 
-9.367983

>  <CG3:Steric>  (574) 
-9.560761

>  <CG3:LigDesolvHB>  (574) 
-3.317519

>  <ID>  (574) 
15

>  <Unaligned Pharm. Score>  (574) 
37.2

>  <CG3:ProDesolv>  (574) 
1.971592

>  <IC50>  (574) 
60

>  <COVALENT_DIST>  (574) 
4.49

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9810   17.5227   -8.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   18.5009   -7.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   18.4344   -6.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   17.2057   -5.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   17.1767   -5.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   16.0245   -4.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   15.4623   -4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   16.2420   -4.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   15.6435   -3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   14.3458   -3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   13.6250   -3.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   12.2788   -3.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   11.8811   -3.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   12.9887   -3.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   14.0993   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   12.9884   -3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   10.8468   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   11.6729   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   16.2956   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   15.6132   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   18.4507   -4.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   19.6925   -5.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   19.6832   -5.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   20.5462   -6.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   19.7687   -4.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   20.9683   -4.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   20.9727   -4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   21.8391   -5.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   21.0174   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   19.6751   -6.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   18.5030   -3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   18.4336   -4.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   17.0747   -6.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   17.1946   -4.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   16.3124   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   19.8380   -8.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   20.1929   -8.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   19.5046   -8.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   21.1608   -9.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   20.4964   -8.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (575) 
25

>  <CG3:LigDesolv>  (575) 
3.987339

>  <CG3:Clash>  (575) 
0.321195

>  <Binding Affinity Score>  (575) 
-18.12

>  <CG4:HB>  (575) 
-2.577869

>  <FredScore>  (575) 
-9.265287

>  <CG3:Steric>  (575) 
-9.605601

>  <CG3:LigDesolvHB>  (575) 
-3.487024

>  <ID>  (575) 
15

>  <Unaligned Pharm. Score>  (575) 
37.42

>  <CG3:ProDesolv>  (575) 
2.096672

>  <IC50>  (575) 
60

>  <COVALENT_DIST>  (575) 
4.48

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5176   19.3167   -5.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   18.1878   -5.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   17.8850   -5.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   16.5418   -5.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   16.4709   -4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   15.0859   -4.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   14.6722   -3.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   15.5879   -3.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   15.1314   -3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   13.8605   -3.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   13.0003   -3.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   11.6403   -3.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   11.0829   -3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   12.1008   -3.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   13.3204   -3.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   11.9704   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   10.0130   -3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   11.1274   -3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   15.8902   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   14.3871   -4.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   17.1665   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   18.6430   -3.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   18.9631   -4.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   19.1856   -5.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   19.8656   -4.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   19.0343   -2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   18.8447   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   20.0922   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   18.4491   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   19.2712   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   16.6422   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   17.1149   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   16.9671   -5.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   15.8596   -4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   16.1926   -6.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145   17.0654   -6.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   17.1370   -6.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6374   18.0077   -5.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   16.3456   -6.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   16.2138   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (576) 
26

>  <CG3:LigDesolv>  (576) 
2.988768

>  <CG3:Clash>  (576) 
0.586479

>  <Binding Affinity Score>  (576) 
-25.15

>  <CG4:HB>  (576) 
-2.396658

>  <FredScore>  (576) 
-9.244446

>  <CG3:Steric>  (576) 
-8.704948

>  <CG3:LigDesolvHB>  (576) 
-3.372632

>  <ID>  (576) 
15

>  <Unaligned Pharm. Score>  (576) 
-1.0

>  <CG3:ProDesolv>  (576) 
1.654547

>  <IC50>  (576) 
60

>  <COVALENT_DIST>  (576) 
7.88

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5534   16.6172   -7.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   16.6679   -7.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   17.1709   -6.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   17.7058   -5.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   17.2196   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   15.8026   -3.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   15.2999   -3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   16.1492   -3.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   15.6069   -3.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   14.3059   -2.9750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   13.5147   -3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   12.1467   -3.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   11.6732   -3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   12.7539   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   13.9260   -3.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   12.6958   -3.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   10.6109   -3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   11.5750   -2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   16.3140   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073   15.1525   -3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   17.4629   -3.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   17.9954   -4.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   17.2241   -6.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   17.6614   -6.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   16.1781   -5.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   17.9395   -4.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   18.5210   -3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190   18.3497   -5.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070   16.9071   -4.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   19.0556   -4.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   16.5197   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   18.1753   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   17.7444   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   17.3800   -5.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   18.8022   -5.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   16.1553   -8.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   16.2338   -9.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   16.6680  -10.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   15.8748  -10.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   15.7295   -8.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (577) 
27

>  <CG3:LigDesolv>  (577) 
3.82765

>  <CG3:Clash>  (577) 
0.532862

>  <Binding Affinity Score>  (577) 
-22.91

>  <CG4:HB>  (577) 
-2.420327

>  <FredScore>  (577) 
-9.188953

>  <CG3:Steric>  (577) 
-9.394402

>  <CG3:LigDesolvHB>  (577) 
-3.472247

>  <ID>  (577) 
15

>  <Unaligned Pharm. Score>  (577) 
37.07

>  <CG3:ProDesolv>  (577) 
1.73751

>  <IC50>  (577) 
60

>  <COVALENT_DIST>  (577) 
6.21

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1959   17.2807   -8.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   18.1446   -7.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   17.9169   -6.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   16.5592   -6.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   16.5458   -5.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   15.1883   -4.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   14.8702   -4.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   15.8589   -4.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   15.4946   -3.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   14.2543   -3.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   13.3185   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   11.9653   -3.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   11.3163   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   12.2678   -4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   13.5406   -4.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   12.0592   -4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   10.2366   -3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   11.5152   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   16.3101   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   14.4358   -5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   17.1626   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   18.3857   -4.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999   18.9401   -5.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   19.4383   -5.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   19.7148   -5.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   18.0660   -3.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   17.7280   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934   18.9572   -3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815   17.2821   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   19.1906   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   16.3985   -3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   17.4575   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   17.1233   -5.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   15.9834   -5.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   16.0672   -7.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   19.5223   -7.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   19.7031   -8.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   18.8472   -9.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   20.6901   -8.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   20.3504   -7.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (578) 
28

>  <CG3:LigDesolv>  (578) 
3.956774

>  <CG3:Clash>  (578) 
0.441288

>  <Binding Affinity Score>  (578) 
-24.93

>  <CG4:HB>  (578) 
-2.395503

>  <FredScore>  (578) 
-9.029129

>  <CG3:Steric>  (578) 
-9.974008

>  <CG3:LigDesolvHB>  (578) 
-3.140965

>  <ID>  (578) 
15

>  <Unaligned Pharm. Score>  (578) 
-1.0

>  <CG3:ProDesolv>  (578) 
2.083284

>  <IC50>  (578) 
60

>  <COVALENT_DIST>  (578) 
5.06

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4757   18.6737   -8.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   19.4960   -7.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   19.1748   -6.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   17.8226   -5.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   17.5525   -4.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   16.2714   -4.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   15.5375   -3.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   16.1758   -3.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   15.4123   -3.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   14.0689   -2.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   13.4939   -3.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   12.1466   -3.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   11.9211   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   13.1422   -3.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   14.1452   -3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   13.2862   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   10.9135   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   11.4298   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   15.9539   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   15.8983   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   18.6476   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   20.0281   -4.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   20.2590   -5.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   21.2247   -5.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   20.2959   -4.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   21.1291   -3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   20.9663   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   22.0995   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   21.1194   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   20.0663   -5.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   18.6263   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   18.4667   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   17.5037   -5.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   17.7680   -4.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   17.0559   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   20.9230   -7.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   21.4624   -8.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   20.8556   -8.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   22.5043   -8.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   21.4955   -7.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (579) 
29

>  <CG3:LigDesolv>  (579) 
3.653616

>  <CG3:Clash>  (579) 
0.433063

>  <Binding Affinity Score>  (579) 
-21.91

>  <CG4:HB>  (579) 
-2.607162

>  <FredScore>  (579) 
-9.018688

>  <CG3:Steric>  (579) 
-9.500339

>  <CG3:LigDesolvHB>  (579) 
-3.205993

>  <ID>  (579) 
15

>  <Unaligned Pharm. Score>  (579) 
37.77

>  <CG3:ProDesolv>  (579) 
2.208126

>  <IC50>  (579) 
60

>  <COVALENT_DIST>  (579) 
2.39

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8096   18.4406   -8.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   17.3860   -7.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   17.2203   -6.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   15.9632   -5.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   16.1596   -5.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   14.9421   -4.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   14.6236   -4.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   15.6119   -3.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   15.2472   -3.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   14.0069   -3.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   13.0714   -3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   11.7183   -3.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   11.0697   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   12.0214   -4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   13.2939   -4.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   11.8133   -4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    9.9901   -4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   11.2679   -3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   16.0624   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   14.2933   -4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   17.3231   -4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   18.6051   -4.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   18.3672   -5.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   19.2717   -6.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   18.1481   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   19.7538   -3.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   19.9280   -3.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   20.6606   -4.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   19.5052   -3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   18.8882   -5.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   17.0814   -3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   17.4869   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   16.3612   -5.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   15.6493   -5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   15.1741   -6.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   16.2142   -8.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   16.1146   -9.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570   16.8858   -9.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   15.2780  -10.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   15.4657   -8.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (580) 
30

>  <CG3:LigDesolv>  (580) 
3.268562

>  <CG3:Clash>  (580) 
0.501994

>  <Binding Affinity Score>  (580) 
-22.86

>  <CG4:HB>  (580) 
-2.255584

>  <FredScore>  (580) 
-8.908344

>  <CG3:Steric>  (580) 
-9.152283

>  <CG3:LigDesolvHB>  (580) 
-3.207912

>  <ID>  (580) 
15

>  <Unaligned Pharm. Score>  (580) 
-1.0

>  <CG3:ProDesolv>  (580) 
1.936879

>  <IC50>  (580) 
60

>  <COVALENT_DIST>  (580) 
7.29

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.4091   16.1527   -9.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   16.6416   -8.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   16.6722   -7.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   17.2584   -5.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   16.6584   -4.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   15.2711   -4.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   14.8831   -4.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   15.8224   -3.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   15.3905   -3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   14.1242   -3.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   13.2398   -3.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   11.8773   -3.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   11.2921   -3.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   12.2945   -4.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   13.5332   -3.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   12.1417   -4.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   10.2159   -3.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   11.3805   -3.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   16.1678   -2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   14.5547   -4.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   16.7496   -4.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   16.7871   -6.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   16.0842   -7.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   16.1103   -8.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   15.0247   -6.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046   16.1962   -6.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338   16.7389   -5.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   16.2738   -7.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   15.1479   -5.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   17.8533   -6.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   15.8893   -4.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   17.6521   -4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   17.2050   -3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   17.0966   -5.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   18.3493   -5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   17.2538   -8.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   16.7664   -9.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   15.9344   -9.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   17.1736   -9.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   18.0820   -7.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (581) 
31

>  <CG3:LigDesolv>  (581) 
3.860715

>  <CG3:Clash>  (581) 
0.580229

>  <Binding Affinity Score>  (581) 
-29.38

>  <CG4:HB>  (581) 
-2.450174

>  <FredScore>  (581) 
-8.842587

>  <CG3:Steric>  (581) 
-9.576

>  <CG3:LigDesolvHB>  (581) 
-3.69003

>  <ID>  (581) 
15

>  <Unaligned Pharm. Score>  (581) 
-1.0

>  <CG3:ProDesolv>  (581) 
2.432674

>  <IC50>  (581) 
60

>  <COVALENT_DIST>  (581) 
5.22

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5017   21.1981   -7.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   20.0484   -7.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   19.4552   -6.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   18.1044   -5.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   17.6556   -4.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   16.2372   -4.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   15.7003   -3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   16.5194   -3.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   15.9443   -3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   14.6362   -3.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   13.8760   -3.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   12.5100   -3.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   12.0725   -3.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   13.1745   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   14.3227   -3.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   13.1459   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   11.0175   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   11.9167   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   16.6277   -3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   15.6094   -4.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   17.9574   -4.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   19.4601   -4.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   20.2252   -5.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   20.5198   -4.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   21.1564   -5.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   19.6583   -5.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   19.1489   -4.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   20.7201   -5.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   19.2491   -6.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   19.8961   -3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   17.3806   -5.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   17.6337   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   18.1928   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   17.4262   -6.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   18.0376   -5.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   19.2310   -8.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   19.4519   -9.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   20.2201   -9.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   18.8849  -10.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   18.4740   -7.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (582) 
32

>  <CG3:LigDesolv>  (582) 
3.365426

>  <CG3:Clash>  (582) 
0.432746

>  <Binding Affinity Score>  (582) 
-22.79

>  <CG4:HB>  (582) 
-2.371116

>  <FredScore>  (582) 
-8.803715

>  <CG3:Steric>  (582) 
-8.952563

>  <CG3:LigDesolvHB>  (582) 
-3.478049

>  <ID>  (582) 
15

>  <Unaligned Pharm. Score>  (582) 
37.31

>  <CG3:ProDesolv>  (582) 
2.199842

>  <IC50>  (582) 
60

>  <COVALENT_DIST>  (582) 
2.81

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2590   20.2835   -5.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   20.1709   -5.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   18.9574   -5.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   17.6180   -5.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   16.7256   -4.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   15.3843   -4.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   15.0106   -4.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   15.9186   -4.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   15.5025   -4.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   14.2798   -3.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   13.4248   -3.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   12.1090   -3.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   11.5430   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   12.5102   -3.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   13.7071   -4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   12.3617   -3.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   10.5037   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   11.6300   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   16.2539   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   14.6866   -5.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   16.6885   -4.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   18.1106   -4.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   18.9725   -5.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   19.9978   -5.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   18.5932   -6.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980   18.0804   -4.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633   17.4867   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   19.0934   -4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494   17.6392   -5.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   18.5600   -3.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   16.1885   -5.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   16.1044   -3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   17.1126   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   17.2009   -6.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   17.6685   -5.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   21.4136   -5.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   22.2681   -6.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   22.0461   -7.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   23.1966   -6.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   21.6000   -4.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (583) 
33

>  <CG3:LigDesolv>  (583) 
3.52176

>  <CG3:Clash>  (583) 
0.389061

>  <Binding Affinity Score>  (583) 
-16.15

>  <CG4:HB>  (583) 
-2.490885

>  <FredScore>  (583) 
-8.738352

>  <CG3:Steric>  (583) 
-8.640471

>  <CG3:LigDesolvHB>  (583) 
-3.27324

>  <ID>  (583) 
15

>  <Unaligned Pharm. Score>  (583) 
46.25

>  <CG3:ProDesolv>  (583) 
1.755424

>  <IC50>  (583) 
60

>  <COVALENT_DIST>  (583) 
2.51

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1455   17.0524   -8.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   18.0050   -8.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   17.8893   -6.7926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   16.5428   -6.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   16.5567   -5.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   15.2064   -4.9222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   14.8315   -4.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   15.7538   -4.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   15.3358   -3.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   14.0987   -3.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   13.2300   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   11.8977   -3.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   11.3211   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   12.2981   -4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   13.5122   -4.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   12.1448   -4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   10.2681   -3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   11.4150   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   16.0989   -3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   14.5034   -5.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   17.4139   -4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   18.6934   -4.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   19.0190   -5.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   19.3689   -6.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   19.8493   -6.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   18.6099   -3.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   18.4346   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   19.5429   -4.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   17.7920   -4.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   19.5443   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   16.8159   -3.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   17.6912   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   16.9674   -5.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   16.1309   -5.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   15.8808   -7.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   19.3671   -8.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   19.5545   -9.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   18.7151   -9.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   20.5308   -9.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   20.1789   -8.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (584) 
34

>  <CG3:LigDesolv>  (584) 
3.941141

>  <CG3:Clash>  (584) 
0.511695

>  <Binding Affinity Score>  (584) 
-23.06

>  <CG4:HB>  (584) 
-2.455785

>  <FredScore>  (584) 
-8.711605

>  <CG3:Steric>  (584) 
-9.489091

>  <CG3:LigDesolvHB>  (584) 
-3.405481

>  <ID>  (584) 
15

>  <Unaligned Pharm. Score>  (584) 
-1.0

>  <CG3:ProDesolv>  (584) 
2.185915

>  <IC50>  (584) 
60

>  <COVALENT_DIST>  (584) 
4.92

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9976   17.0199   -8.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   17.9981   -7.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   17.9316   -6.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   16.7029   -5.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   16.6738   -4.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   15.5216   -4.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   14.9594   -3.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   15.7391   -3.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   15.1407   -3.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   13.8430   -3.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   13.1222   -3.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   11.7760   -3.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   11.3783   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   12.4859   -3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   13.5964   -3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   12.4855   -3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   10.3440   -3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   11.1701   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   15.7928   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   15.1104   -3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   17.9478   -4.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   19.1897   -5.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   19.1803   -5.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   20.0434   -6.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   19.2659   -4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   20.4654   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   20.4699   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   21.3362   -4.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   20.5145   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   19.1723   -5.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   18.0001   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   17.9307   -3.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   16.5719   -5.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   16.6917   -4.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   15.8095   -6.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   19.3352   -8.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   19.6900   -8.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801   19.0017   -8.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   20.6580   -8.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   19.9936   -8.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (585) 
35

>  <CG3:LigDesolv>  (585) 
4.010223

>  <CG3:Clash>  (585) 
0.43161

>  <Binding Affinity Score>  (585) 
-17.54

>  <CG4:HB>  (585) 
-2.524852

>  <FredScore>  (585) 
-8.675875

>  <CG3:Steric>  (585) 
-9.273885

>  <CG3:LigDesolvHB>  (585) 
-3.379141

>  <ID>  (585) 
15

>  <Unaligned Pharm. Score>  (585) 
-1.0

>  <CG3:ProDesolv>  (585) 
2.06017

>  <IC50>  (585) 
60

>  <COVALENT_DIST>  (585) 
4.72

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3277   20.3931   -7.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   19.2190   -6.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   18.8041   -6.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   17.3983   -6.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   17.2262   -5.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   15.8279   -4.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   15.2750   -4.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   16.0577   -4.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   15.4684   -3.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   14.1774   -3.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   13.4531   -3.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   12.1120   -3.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   11.7086   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   12.8073   -4.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   13.9183   -4.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   12.8010   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   10.6770   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   11.5130   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   16.1226   -3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   15.2275   -4.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   18.0570   -3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   19.5541   -4.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   19.8100   -5.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   19.8573   -6.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   20.7855   -5.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   20.1730   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   20.0221   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   21.2407   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   19.7038   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   20.0713   -3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   17.6948   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   17.9328   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   17.5604   -5.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   16.8641   -5.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   16.9353   -7.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   18.1660   -7.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   18.4161   -7.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949   19.3787   -7.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8826   17.6837   -8.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   17.2185   -7.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (586) 
36

>  <CG3:LigDesolv>  (586) 
3.069752

>  <CG3:Clash>  (586) 
0.425736

>  <Binding Affinity Score>  (586) 
-24.26

>  <CG4:HB>  (586) 
-2.554165

>  <FredScore>  (586) 
-8.662849

>  <CG3:Steric>  (586) 
-8.131646

>  <CG3:LigDesolvHB>  (586) 
-3.482938

>  <ID>  (586) 
15

>  <Unaligned Pharm. Score>  (586) 
38.06

>  <CG3:ProDesolv>  (586) 
2.010411

>  <IC50>  (586) 
60

>  <COVALENT_DIST>  (586) 
6.24

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8266   19.1523   -7.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   19.9404   -6.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   19.5702   -5.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   18.1989   -5.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   17.8862   -4.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   16.5842   -3.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   15.8230   -3.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   16.4344   -3.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   15.6449   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   14.2984   -3.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   13.7509   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   12.4081   -3.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   12.2135   -3.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   13.4499   -3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   14.4307   -3.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   13.6185   -3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   11.2141   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   11.6745   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   16.1654   -2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   16.2168   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   18.9415   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   20.3441   -4.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   20.6175   -4.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   21.6000   -5.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   20.6411   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   21.4059   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   21.2137   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   22.3924   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   21.3812   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   20.3966   -4.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   18.9025   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   18.7321   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   17.8516   -5.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   18.1324   -4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   17.4606   -5.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   21.3796   -7.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   21.9496   -7.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   21.3584   -7.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   23.0018   -7.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   21.9357   -7.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (587) 
37

>  <CG3:LigDesolv>  (587) 
3.639298

>  <CG3:Clash>  (587) 
0.424773

>  <Binding Affinity Score>  (587) 
-19.52

>  <CG4:HB>  (587) 
-2.671921

>  <FredScore>  (587) 
-8.597836

>  <CG3:Steric>  (587) 
-8.731393

>  <CG3:LigDesolvHB>  (587) 
-3.443466

>  <ID>  (587) 
15

>  <Unaligned Pharm. Score>  (587) 
37.35

>  <CG3:ProDesolv>  (587) 
2.184873

>  <IC50>  (587) 
60

>  <COVALENT_DIST>  (587) 
2.64

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.9762   20.7960   -7.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   19.6318   -6.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   19.2575   -5.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   17.8792   -5.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   17.6289   -4.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   16.3132   -3.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   15.6095   -3.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   16.2793   -3.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   15.5444   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   14.2029   -3.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   13.5959   -3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   12.2416   -3.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   11.9807   -3.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   13.1858   -3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   14.2156   -3.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   13.3020   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   10.9624   -3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   11.5429   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   16.1108   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   15.8912   -3.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   18.6830   -3.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   20.0941   -3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   20.3043   -4.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   21.2950   -5.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   20.2689   -3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   21.1510   -2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   21.0049   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   22.1448   -3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   21.0691   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   20.2047   -4.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   18.5886   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   18.5217   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   17.6526   -5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   17.7531   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   17.1472   -5.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   18.5589   -7.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   18.7902   -8.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   19.7529   -8.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   18.0420   -9.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   17.6121   -7.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (588) 
38

>  <CG3:LigDesolv>  (588) 
3.479233

>  <CG3:Clash>  (588) 
0.515069

>  <Binding Affinity Score>  (588) 
-21.26

>  <CG4:HB>  (588) 
-2.668856

>  <FredScore>  (588) 
-8.538069

>  <CG3:Steric>  (588) 
-8.59742

>  <CG3:LigDesolvHB>  (588) 
-3.404635

>  <ID>  (588) 
15

>  <Unaligned Pharm. Score>  (588) 
37.9

>  <CG3:ProDesolv>  (588) 
2.138541

>  <IC50>  (588) 
60

>  <COVALENT_DIST>  (588) 
4.56

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1579   21.3323   -7.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   20.1459   -6.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   19.6761   -5.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   18.2732   -5.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   17.8592   -4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   16.5230   -3.9401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   15.6957   -3.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   16.2347   -3.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   15.3824   -3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   14.0348   -3.2781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   13.5607   -3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   12.2367   -3.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   12.1223   -4.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   13.3918   -4.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   14.3102   -3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   13.6229   -4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   11.1493   -4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   11.4639   -3.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   15.8458   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   16.1817   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   18.8266   -3.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   20.2665   -3.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   20.6415   -4.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   21.6521   -4.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   20.6505   -3.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   21.2424   -2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   20.9793   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   22.2558   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   21.1994   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   20.3355   -4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   18.7632   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   18.5477   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   17.8411   -5.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   18.1955   -4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   17.5964   -5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   19.1542   -7.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   19.5175   -8.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   20.5264   -8.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   18.8341   -9.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   18.1576   -7.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (589) 
39

>  <CG3:LigDesolv>  (589) 
3.636104

>  <CG3:Clash>  (589) 
0.410738

>  <Binding Affinity Score>  (589) 
-20.38

>  <CG4:HB>  (589) 
-2.414359

>  <FredScore>  (589) 
-8.019708

>  <CG3:Steric>  (589) 
-9.37701

>  <CG3:LigDesolvHB>  (589) 
-2.570873

>  <ID>  (589) 
15

>  <Unaligned Pharm. Score>  (589) 
37.85

>  <CG3:ProDesolv>  (589) 
2.295693

>  <IC50>  (589) 
60

>  <COVALENT_DIST>  (589) 
3.66

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7745   20.6691   -7.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   19.4770   -7.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   18.8594   -6.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   17.4376   -5.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   17.2769   -4.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   15.8738   -4.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   15.3423   -4.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   16.1519   -4.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   15.5827   -3.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   14.2890   -3.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   13.5377   -3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   12.1868   -3.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   11.7548   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   12.8448   -4.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   13.9799   -3.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   12.8169   -4.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   10.7116   -3.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   11.5998   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   16.2582   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   15.2534   -4.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   18.0588   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   19.5334   -3.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   19.6522   -4.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   20.7042   -5.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   19.2780   -4.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   20.3038   -2.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   20.2321   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   21.3514   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   19.8861   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   19.9793   -4.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   17.6236   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   17.9861   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   17.6414   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   16.9821   -5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   16.9240   -6.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   18.6478   -8.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   18.0437   -8.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526   18.1647   -7.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   17.4222   -9.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   18.5508   -9.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (590) 
40

>  <CG3:LigDesolv>  (590) 
3.433985

>  <CG3:Clash>  (590) 
0.548463

>  <Binding Affinity Score>  (590) 
-22.72

>  <CG4:HB>  (590) 
-2.554459

>  <FredScore>  (590) 
-7.943809

>  <CG3:Steric>  (590) 
-7.903758

>  <CG3:LigDesolvHB>  (590) 
-3.514042

>  <ID>  (590) 
15

>  <Unaligned Pharm. Score>  (590) 
38.01

>  <CG3:ProDesolv>  (590) 
2.046003

>  <IC50>  (590) 
60

>  <COVALENT_DIST>  (590) 
5.09

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0224   19.2383   -7.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   19.9677   -6.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   19.5140   -5.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   18.1073   -4.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   17.8014   -4.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   16.4528   -3.7284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   15.7186   -3.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   16.3547   -3.3297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   15.5910   -3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   14.2494   -3.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   13.6765   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   12.3313   -3.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   12.1076   -3.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   13.3278   -3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   14.3283   -3.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   13.4728   -4.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   11.1017   -4.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   11.6146   -3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   16.1308   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   16.0300   -3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   18.7875   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   20.2321   -3.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   20.4977   -4.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   21.5143   -4.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   20.4286   -3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   21.2211   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   21.0371   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   22.2397   -2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   21.1033   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   20.3776   -4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   18.6531   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   18.5901   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   17.8601   -5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   17.9498   -4.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   17.4250   -5.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   21.4268   -6.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   21.9766   -6.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   21.3549   -6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   23.0419   -7.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   22.0135   -6.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (591) 
41

>  <CG3:LigDesolv>  (591) 
3.504393

>  <CG3:Clash>  (591) 
0.489279

>  <Binding Affinity Score>  (591) 
-18.45

>  <CG4:HB>  (591) 
-2.557556

>  <FredScore>  (591) 
-7.676472

>  <CG3:Steric>  (591) 
-8.457481

>  <CG3:LigDesolvHB>  (591) 
-2.867844

>  <ID>  (591) 
15

>  <Unaligned Pharm. Score>  (591) 
37.37

>  <CG3:ProDesolv>  (591) 
2.212739

>  <IC50>  (591) 
60

>  <COVALENT_DIST>  (591) 
3.08

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7239   19.4376   -7.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   20.1462   -6.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   19.6656   -5.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   18.2520   -4.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   17.8965   -4.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   16.5426   -3.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   15.7704   -3.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   16.3666   -3.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   15.5667   -2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   14.2228   -2.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   13.6906   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   12.3545   -3.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   12.1756   -3.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   13.4158   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   14.3824   -3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   13.5961   -4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   11.1835   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   11.6149   -3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   16.0749   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   16.1455   -3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   18.8582   -3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   20.3108   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   20.6263   -4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   21.6483   -4.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   20.5729   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   21.2773   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   21.0577   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   22.3011   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   21.1734   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   20.4415   -4.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   18.7355   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   18.6251   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   17.9404   -4.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   18.1113   -4.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   17.5849   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   21.6091   -6.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   22.1989   -7.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   21.6063   -7.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   23.2691   -7.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   22.1660   -6.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (592) 
42

>  <CG3:LigDesolv>  (592) 
3.665701

>  <CG3:Clash>  (592) 
0.507928

>  <Binding Affinity Score>  (592) 
-19.94

>  <CG4:HB>  (592) 
-2.62176

>  <FredScore>  (592) 
-7.660377

>  <CG3:Steric>  (592) 
-8.174022

>  <CG3:LigDesolvHB>  (592) 
-3.174286

>  <ID>  (592) 
15

>  <Unaligned Pharm. Score>  (592) 
37.68

>  <CG3:ProDesolv>  (592) 
2.136062

>  <IC50>  (592) 
60

>  <COVALENT_DIST>  (592) 
2.74

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5196   19.7815   -6.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   19.5507   -6.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   18.2775   -6.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   17.0026   -6.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   16.1012   -5.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   14.8120   -5.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   14.5773   -4.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   15.5764   -4.8189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   15.2951   -4.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   14.1310   -3.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   13.1805   -3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   11.8908   -3.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   11.2034   -3.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   12.0649   -4.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   13.3214   -4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   11.8084   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   10.1635   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   11.5062   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   16.1168   -4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   14.0445   -6.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   15.9159   -6.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   17.2771   -6.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   18.1503   -7.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   19.1367   -7.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   17.7075   -8.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   17.0968   -6.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206   16.4970   -5.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   18.0688   -6.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   16.5938   -7.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   17.7857   -5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   15.3516   -7.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   15.3298   -5.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   16.5538   -4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   16.5306   -7.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   17.1616   -6.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   20.7094   -7.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   21.5369   -8.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   21.3544   -8.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   22.4044   -8.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   20.8583   -6.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (593) 
43

>  <CG3:LigDesolv>  (593) 
3.730664

>  <CG3:Clash>  (593) 
0.369285

>  <Binding Affinity Score>  (593) 
-16.79

>  <CG4:HB>  (593) 
-2.132406

>  <FredScore>  (593) 
-7.380031

>  <CG3:Steric>  (593) 
-8.648606

>  <CG3:LigDesolvHB>  (593) 
-2.64903

>  <ID>  (593) 
15

>  <Unaligned Pharm. Score>  (593) 
36.88

>  <CG3:ProDesolv>  (593) 
1.950062

>  <IC50>  (593) 
60

>  <COVALENT_DIST>  (593) 
2.12

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0517   21.1539   -7.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   19.9462   -7.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   19.3776   -6.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   17.9292   -6.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   17.5897   -5.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   16.1803   -4.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   15.4711   -4.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.1006   -4.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   15.3622   -3.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   14.0523   -3.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   13.4844   -3.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   12.1687   -3.4076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   11.9411   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   13.1284   -4.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   14.1127   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   13.2628   -4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   10.9560   -3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   11.4736   -3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   15.8961   -3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   15.6931   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   18.4258   -3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   19.9373   -4.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   20.2491   -5.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   20.1787   -6.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   21.2826   -5.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   20.6816   -3.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   20.4847   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   21.7524   -3.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   20.3461   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   20.3203   -3.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   18.1774   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   18.1811   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   17.8074   -5.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   17.5125   -5.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   17.4488   -7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   19.0249   -7.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   19.4468   -7.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   20.4505   -7.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   18.8172   -8.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   18.0313   -7.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (594) 
44

>  <CG3:LigDesolv>  (594) 
4.04037

>  <CG3:Clash>  (594) 
0.46193

>  <Binding Affinity Score>  (594) 
-22.39

>  <CG4:HB>  (594) 
-2.643167

>  <FredScore>  (594) 
-7.220469

>  <CG3:Steric>  (594) 
-8.002177

>  <CG3:LigDesolvHB>  (594) 
-3.345701

>  <ID>  (594) 
15

>  <Unaligned Pharm. Score>  (594) 
37.99

>  <CG3:ProDesolv>  (594) 
2.268276

>  <IC50>  (594) 
60

>  <COVALENT_DIST>  (594) 
4.86

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9358   19.4073   -6.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   19.1158   -6.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   17.8149   -6.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   16.5810   -6.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   15.5908   -5.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   14.3447   -5.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   14.1535   -5.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   15.1995   -4.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   14.9594   -4.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   13.7967   -3.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   12.7986   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   11.4973   -3.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   10.7576   -3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   11.5971   -4.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   12.8938   -4.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   11.2998   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    9.7010   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   11.1385   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   15.8181   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   13.5752   -6.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154   15.3298   -6.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856   16.6502   -6.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   17.6144   -7.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   18.5711   -7.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   17.2159   -8.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   16.3980   -6.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6293   15.7330   -6.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   17.3404   -7.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551   15.9379   -7.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   17.1132   -5.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   14.8046   -7.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   14.6780   -5.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   16.0009   -4.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   16.1586   -7.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   16.7881   -6.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   20.2275   -7.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   21.1174   -7.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   21.0187   -8.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   21.9550   -8.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   20.2925   -6.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (595) 
45

>  <CG3:LigDesolv>  (595) 
3.647436

>  <CG3:Clash>  (595) 
0.426873

>  <Binding Affinity Score>  (595) 
-17.24

>  <CG4:HB>  (595) 
-1.935456

>  <FredScore>  (595) 
-6.609223

>  <CG3:Steric>  (595) 
-8.412048

>  <CG3:LigDesolvHB>  (595) 
-2.377815

>  <ID>  (595) 
15

>  <Unaligned Pharm. Score>  (595) 
35.88

>  <CG3:ProDesolv>  (595) 
2.041788

>  <IC50>  (595) 
60

>  <COVALENT_DIST>  (595) 
2.73

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.4297   17.4761   -8.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   17.8281   -7.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   17.0060   -6.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   15.8521   -6.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   15.9423   -4.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   14.7311   -3.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   14.4776   -3.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   15.5069   -3.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   15.2052   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   13.9937   -3.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   13.0151   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   11.6759   -3.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   10.9717   -3.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   11.8732   -3.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   13.1717   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   11.6151   -4.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    9.8932   -3.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   11.2698   -3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   16.0521   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   14.0367   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   16.1482   -4.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   17.3726   -4.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   17.2469   -6.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   18.1464   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   16.3994   -6.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   17.5444   -4.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   17.6586   -3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   18.4287   -5.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   16.6704   -4.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   18.2689   -4.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   15.2562   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   16.2845   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   16.7845   -4.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   14.9552   -6.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   15.7809   -6.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   19.2239   -7.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   19.8396   -8.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   19.3164   -9.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   20.8636   -9.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   19.7123   -6.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (596) 
46

>  <CG3:LigDesolv>  (596) 
4.432022

>  <CG3:Clash>  (596) 
0.647954

>  <Binding Affinity Score>  (596) 
-17.31

>  <CG4:HB>  (596) 
-2.07103

>  <FredScore>  (596) 
-6.421127

>  <CG3:Steric>  (596) 
-8.285079

>  <CG3:LigDesolvHB>  (596) 
-2.873031

>  <ID>  (596) 
15

>  <Unaligned Pharm. Score>  (596) 
-1.0

>  <CG3:ProDesolv>  (596) 
1.728037

>  <IC50>  (596) 
60

>  <COVALENT_DIST>  (596) 
3.35

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4093   22.3787   -6.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   21.2770   -6.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   20.5358   -5.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   19.0699   -5.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   18.5098   -4.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   17.0885   -4.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   16.2145   -3.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   16.6825   -3.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   15.7868   -3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   14.4569   -3.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   14.0539   -3.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   12.7649   -3.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   12.7228   -3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   14.0036   -3.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   14.8543   -3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   14.2864   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   11.7866   -3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   11.9684   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   16.1935   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   16.7206   -4.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   19.2042   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   20.7249   -3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   21.2460   -4.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   22.3235   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   21.0973   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   21.4257   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   21.0645   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   22.5007   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   21.2197   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   20.9530   -3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   18.9651   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   18.8357   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   18.6542   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   18.8451   -4.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   18.5952   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   20.7074   -7.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   20.4446   -7.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   20.6489   -6.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   20.0261   -8.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   20.5172   -8.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (597) 
47

>  <CG3:LigDesolv>  (597) 
4.515529

>  <CG3:Clash>  (597) 
0.506999

>  <Binding Affinity Score>  (597) 
-20.99

>  <CG4:HB>  (597) 
-2.53928

>  <FredScore>  (597) 
-6.043293

>  <CG3:Steric>  (597) 
-7.804102

>  <CG3:LigDesolvHB>  (597) 
-3.370663

>  <ID>  (597) 
15

>  <Unaligned Pharm. Score>  (597) 
36.3

>  <CG3:ProDesolv>  (597) 
2.648225

>  <IC50>  (597) 
60

>  <COVALENT_DIST>  (597) 
2.29

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3226   20.0510   -7.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   20.5073   -6.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   19.7473   -4.9383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   18.2832   -4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   17.8839   -4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   16.4445   -3.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   15.7313   -3.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   16.3855   -3.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   15.6418   -3.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   14.3050   -3.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   13.7135   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   12.3675   -3.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   12.1223   -3.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   13.3289   -3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   14.3436   -3.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   13.4561   -3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   11.1124   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   11.6642   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027   16.1958   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   15.9384   -4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   18.5424   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   20.0657   -2.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   20.4245   -3.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   21.5104   -3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   20.1126   -3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   20.7209   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   20.4786   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   21.8017   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   20.3570   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   20.4537   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   18.1497   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   18.2986   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   18.1901   -4.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   17.8956   -4.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   17.8484   -5.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   21.9654   -5.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   22.7852   -6.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   22.3792   -7.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   23.8647   -6.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   22.3323   -5.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (598) 
48

>  <CG3:LigDesolv>  (598) 
3.823694

>  <CG3:Clash>  (598) 
0.668522

>  <Binding Affinity Score>  (598) 
-18.51

>  <CG4:HB>  (598) 
-2.712086

>  <FredScore>  (598) 
-5.823382

>  <CG3:Steric>  (598) 
-6.41648

>  <CG3:LigDesolvHB>  (598) 
-3.552713

>  <ID>  (598) 
15

>  <Unaligned Pharm. Score>  (598) 
37.07

>  <CG3:ProDesolv>  (598) 
2.36568

>  <IC50>  (598) 
60

>  <COVALENT_DIST>  (598) 
2.35

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0106   20.2786   -8.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   20.7766   -7.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   20.1575   -6.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   18.7113   -6.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   18.2211   -5.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   16.8297   -4.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   15.9766   -4.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   16.4377   -4.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   15.5635   -3.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   14.2616   -3.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   13.8642   -3.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   12.6015   -3.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   12.5571   -3.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   13.8096   -4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   14.6449   -4.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   14.0839   -4.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   11.6397   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   11.8235   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   15.9640   -3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   16.4675   -5.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   19.0476   -3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   20.5407   -4.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   20.9916   -5.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   22.0451   -5.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   20.9110   -4.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   21.3742   -2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   21.0604   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   22.4277   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   21.2386   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   20.7004   -4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   18.8848   -3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   18.7226   -3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   18.2951   -5.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   18.5492   -5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   18.1396   -7.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   22.1295   -7.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   22.3038   -7.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   21.4606   -7.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   23.2730   -7.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   22.9454   -8.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (599) 
49

>  <CG3:LigDesolv>  (599) 
4.684246

>  <CG3:Clash>  (599) 
0.48182

>  <Binding Affinity Score>  (599) 
-17.67

>  <CG4:HB>  (599) 
-2.318007

>  <FredScore>  (599) 
-5.23049

>  <CG3:Steric>  (599) 
-8.455614

>  <CG3:LigDesolvHB>  (599) 
-2.640488

>  <ID>  (599) 
15

>  <Unaligned Pharm. Score>  (599) 
37.14

>  <CG3:ProDesolv>  (599) 
3.017553

>  <IC50>  (599) 
60

>  <COVALENT_DIST>  (599) 
1.32

$$$$
15
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.2161   18.5785   -6.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   18.9593   -5.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   19.3781   -4.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   19.3988   -5.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   18.8052   -4.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   17.3743   -4.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   16.4805   -4.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   16.9332   -3.8173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   16.0184   -3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   14.6823   -3.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   14.2952   -3.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   13.0049   -3.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   12.9819   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   14.2764   -4.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   15.1159   -3.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   14.5754   -4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   12.0478   -3.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   12.1955   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   16.4132   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   17.0176   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   19.4382   -3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   20.4128   -2.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   19.8300   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   20.5690   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   18.9518   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   20.7807   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   21.2248   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   21.4959   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   19.8878   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   21.3429   -3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   18.6380   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   19.9662   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   18.9571   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   18.8234   -6.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   20.4173   -5.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   18.9720   -4.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   19.1804   -5.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   19.3371   -6.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   19.2009   -5.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   18.8122   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (600) 
50

>  <CG3:LigDesolv>  (600) 
4.198995

>  <CG3:Clash>  (600) 
0.642404

>  <Binding Affinity Score>  (600) 
-23.53

>  <CG4:HB>  (600) 
-2.3159

>  <FredScore>  (600) 
-5.095881

>  <CG3:Steric>  (600) 
-6.423691

>  <CG3:LigDesolvHB>  (600) 
-3.378567

>  <ID>  (600) 
15

>  <Unaligned Pharm. Score>  (600) 
35.74

>  <CG3:ProDesolv>  (600) 
2.180878

>  <IC50>  (600) 
60

>  <COVALENT_DIST>  (600) 
6.1

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.2633   20.2322   -6.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   20.0846   -6.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   18.8861   -6.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   17.5943   -5.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   17.0540   -4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   15.6338   -4.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   15.1123   -3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   15.9473   -3.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   15.3867   -3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   14.0795   -3.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   13.3031   -3.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   11.9335   -3.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   11.4779   -3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   12.5719   -4.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   13.7337   -3.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   12.5292   -4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   10.4174   -3.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   11.3493   -3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   16.0828   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   14.9944   -4.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   17.3045   -4.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   17.6391   -5.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   18.8640   -6.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   19.7889   -6.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   18.8601   -7.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   17.8780   -5.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   18.0883   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   16.9926   -5.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   18.7247   -5.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   16.7884   -6.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   16.4031   -4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   18.1109   -3.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   17.5334   -3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   16.9169   -6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   17.6697   -5.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   21.2523   -6.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   22.3458   -6.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   22.3677   -5.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   23.2347   -6.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   21.1922   -7.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (601) 
1

>  <AlignmentState>  (601) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (601) 
3.543912

>  <CG3:Clash>  (601) 
0.14705

>  <Binding Affinity Score>  (601) 
-21.74

>  <CG4:HB>  (601) 
-2.785594

>  <FredScore>  (601) 
-11.956318

>  <CG3:Steric>  (601) 
-11.433675

>  <CG3:LigDesolvHB>  (601) 
-3.381927

>  <ID>  (601) 
16

>  <Unaligned Pharm. Score>  (601) 
47.25

>  <CG3:ProDesolv>  (601) 
1.953916

>  <IC50>  (601) 
2021

>  <COVALENT_DIST>  (601) 
2.02

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.6311   19.2803   -6.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   19.6189   -6.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   18.7542   -6.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   17.3299   -5.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   16.7603   -4.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   15.3646   -4.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   14.9329   -4.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   15.8395   -3.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   15.3654   -3.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   14.0842   -3.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   13.2338   -3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   11.8673   -3.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   11.3234   -3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   12.3568   -4.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   13.5720   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   12.2394   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   10.2510   -3.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   11.3416   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   16.1173   -3.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   14.6726   -4.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   16.9165   -4.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   17.9993   -5.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   19.1726   -5.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   19.7440   -4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   19.8708   -6.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810   18.4813   -5.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   19.2095   -5.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   17.6369   -5.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   18.9437   -4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   17.5429   -6.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   15.9587   -4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   17.1363   -3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   17.2910   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   16.8244   -6.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   17.1596   -5.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   21.0465   -6.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   21.7758   -7.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   21.3208   -8.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   22.8277   -7.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   21.4644   -5.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (602) 
2

>  <CG3:LigDesolv>  (602) 
3.80427

>  <CG3:Clash>  (602) 
0.303434

>  <Binding Affinity Score>  (602) 
-24.58

>  <CG4:HB>  (602) 
-2.663211

>  <FredScore>  (602) 
-11.901041

>  <CG3:Steric>  (602) 
-11.633089

>  <CG3:LigDesolvHB>  (602) 
-3.960593

>  <ID>  (602) 
16

>  <Unaligned Pharm. Score>  (602) 
-1.0

>  <CG3:ProDesolv>  (602) 
2.24815

>  <IC50>  (602) 
2021

>  <COVALENT_DIST>  (602) 
1.02

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3338   19.4755   -6.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   19.7495   -6.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   18.8356   -6.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   17.4368   -5.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   16.8545   -4.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   15.4864   -4.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   15.1400   -4.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   16.1093   -3.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   15.7176   -3.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   14.4661   -3.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   13.5505   -3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   12.1927   -3.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   11.5691   -3.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   12.5416   -4.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   13.8014   -3.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   12.3554   -4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   10.4902   -3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   11.7236   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   16.5182   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   14.7483   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   16.9174   -4.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   17.9480   -5.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   19.1770   -5.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   19.7661   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   19.8380   -6.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262   18.3516   -5.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   19.0421   -5.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   17.4676   -5.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   18.8350   -4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   17.4670   -6.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   15.9274   -4.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   17.1355   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   17.4273   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   16.8911   -6.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   17.3336   -5.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   21.1495   -6.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   21.8949   -7.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   21.4728   -8.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   22.9282   -7.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   21.5349   -6.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (603) 
3

>  <CG3:LigDesolv>  (603) 
3.801162

>  <CG3:Clash>  (603) 
0.228819

>  <Binding Affinity Score>  (603) 
-24.56

>  <CG4:HB>  (603) 
-2.555702

>  <FredScore>  (603) 
-11.704414

>  <CG3:Steric>  (603) 
-11.728074

>  <CG3:LigDesolvHB>  (603) 
-3.521297

>  <ID>  (603) 
16

>  <Unaligned Pharm. Score>  (603) 
47.52

>  <CG3:ProDesolv>  (603) 
2.070678

>  <IC50>  (603) 
2021

>  <COVALENT_DIST>  (603) 
1.02

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.2763   20.0649   -6.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   19.9173   -6.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   18.7189   -6.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   17.4271   -5.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   16.8867   -4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   15.4665   -4.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   14.9450   -4.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   15.7800   -3.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   15.2195   -3.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   13.9123   -3.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   13.1358   -3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   11.7662   -3.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   11.3107   -4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   12.4047   -4.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   13.5665   -4.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   12.3619   -4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   10.2501   -4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   11.1821   -3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   15.9155   -3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   14.8272   -4.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   17.1372   -4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   17.4718   -5.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   18.6967   -6.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   19.6216   -6.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   18.6928   -7.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   17.7107   -5.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709   17.9210   -6.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622   16.8254   -5.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   18.5574   -5.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   16.6211   -6.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   16.2359   -4.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   17.9436   -3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   17.3662   -3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   16.7497   -6.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   17.5025   -5.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   21.0851   -6.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   22.1785   -6.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   22.2005   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   23.0675   -6.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   21.0249   -7.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (604) 
4

>  <CG3:LigDesolv>  (604) 
3.542512

>  <CG3:Clash>  (604) 
0.184859

>  <Binding Affinity Score>  (604) 
-21.25

>  <CG4:HB>  (604) 
-2.777341

>  <FredScore>  (604) 
-11.548243

>  <CG3:Steric>  (604) 
-11.161646

>  <CG3:LigDesolvHB>  (604) 
-3.293249

>  <ID>  (604) 
16

>  <Unaligned Pharm. Score>  (604) 
47.01

>  <CG3:ProDesolv>  (604) 
1.956622

>  <IC50>  (604) 
2021

>  <COVALENT_DIST>  (604) 
1.95

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3024   20.4883   -5.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   20.2403   -5.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   18.9739   -5.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   17.7230   -5.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   17.0462   -4.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   15.6548   -4.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   15.2260   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   16.1304   -3.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   15.6593   -3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   14.3833   -3.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   13.5349   -3.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   12.1735   -3.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   11.6303   -4.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   12.6589   -4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   13.8705   -3.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   12.5409   -4.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   10.5616   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   11.6506   -3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   16.4092   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   14.9644   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   17.1492   -3.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   17.5125   -5.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   18.8335   -5.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   19.6857   -5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   18.8871   -6.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   17.6035   -5.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   17.8373   -5.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550   16.6531   -4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038   18.3855   -4.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   16.7234   -5.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   16.1832   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   17.8857   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   17.5140   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   17.0860   -6.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   17.8892   -5.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   21.3576   -6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   22.3926   -5.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   22.4047   -4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   23.2425   -5.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   21.3091   -7.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (605) 
5

>  <CG3:LigDesolv>  (605) 
3.501704

>  <CG3:Clash>  (605) 
0.166541

>  <Binding Affinity Score>  (605) 
-21.84

>  <CG4:HB>  (605) 
-2.465526

>  <FredScore>  (605) 
-11.516571

>  <CG3:Steric>  (605) 
-11.602695

>  <CG3:LigDesolvHB>  (605) 
-2.901917

>  <ID>  (605) 
16

>  <Unaligned Pharm. Score>  (605) 
37.66

>  <CG3:ProDesolv>  (605) 
1.785321

>  <IC50>  (605) 
2021

>  <COVALENT_DIST>  (605) 
3.03

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6019   20.8596   -6.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   19.8690   -6.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   18.6518   -6.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   17.4213   -5.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   16.9373   -4.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   15.5432   -4.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   15.1154   -3.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   16.0234   -3.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   15.5531   -3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   14.2747   -3.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   13.4227   -3.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   12.0583   -3.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   11.5120   -3.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   12.5416   -3.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   13.7571   -3.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   12.4216   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   10.4406   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   11.5355   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   16.3060   -3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   14.8502   -4.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   17.1108   -4.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   17.3181   -5.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   18.5348   -6.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   19.4552   -5.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   18.4494   -7.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   17.4823   -5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659   17.6026   -5.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   16.6021   -4.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   18.3603   -4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124   16.4338   -5.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   16.2127   -3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   17.9515   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   17.5002   -3.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   16.6791   -6.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   17.5639   -5.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   19.9835   -6.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   20.8113   -7.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   21.3866   -7.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   20.9382   -7.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   19.3931   -5.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (606) 
6

>  <CG3:LigDesolv>  (606) 
2.943323

>  <CG3:Clash>  (606) 
0.21159

>  <Binding Affinity Score>  (606) 
-16.94

>  <CG4:HB>  (606) 
-2.211072

>  <FredScore>  (606) 
-11.475322

>  <CG3:Steric>  (606) 
-11.14116

>  <CG3:LigDesolvHB>  (606) 
-3.116909

>  <ID>  (606) 
16

>  <Unaligned Pharm. Score>  (606) 
37.47

>  <CG3:ProDesolv>  (606) 
1.838907

>  <IC50>  (606) 
2021

>  <COVALENT_DIST>  (606) 
2.02

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4568   19.3709   -7.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   19.7095   -6.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   18.8449   -6.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   17.4205   -6.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   16.8509   -4.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   15.4552   -4.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   15.0235   -4.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   15.9301   -3.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   15.4560   -3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   14.1748   -3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   13.3244   -3.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   11.9579   -3.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   11.4141   -4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   12.4474   -4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   13.6627   -4.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   12.3300   -4.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   10.3416   -4.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   11.4322   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   16.2079   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   14.7632   -4.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   17.0072   -4.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   18.0899   -5.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   19.2632   -5.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   19.8346   -4.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   19.9614   -6.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   18.5719   -5.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340   19.3001   -5.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390   17.7275   -5.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   19.0343   -4.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003   17.6335   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   16.0494   -5.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   17.2269   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   17.3816   -3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   16.9150   -6.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   17.2502   -6.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   21.1371   -6.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   21.8664   -7.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   21.4114   -8.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   22.9183   -7.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   21.5550   -6.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (607) 
7

>  <CG3:LigDesolv>  (607) 
3.805741

>  <CG3:Clash>  (607) 
0.249298

>  <Binding Affinity Score>  (607) 
-22.06

>  <CG4:HB>  (607) 
-2.545876

>  <FredScore>  (607) 
-11.475044

>  <CG3:Steric>  (607) 
-11.234125

>  <CG3:LigDesolvHB>  (607) 
-3.843628

>  <ID>  (607) 
16

>  <Unaligned Pharm. Score>  (607) 
47.84

>  <CG3:ProDesolv>  (607) 
2.093546

>  <IC50>  (607) 
2021

>  <COVALENT_DIST>  (607) 
0.86

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0156   20.0571   -6.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   19.8257   -6.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   18.6012   -6.5750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   17.3712   -6.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   16.8691   -4.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   15.4757   -4.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   15.0529   -4.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   15.9654   -3.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   15.5000   -3.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   14.2226   -3.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   13.3660   -3.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   12.0012   -3.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   11.4495   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   12.4760   -4.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   13.6951   -4.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   12.3517   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   10.3771   -3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   11.4815   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   16.2564   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   14.7794   -4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   17.0305   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   17.2476   -6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   18.4761   -6.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   19.3895   -6.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   18.4010   -7.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057   17.3996   -6.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   17.5271   -7.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   16.5113   -5.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   18.2695   -5.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   16.3711   -6.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   16.1245   -4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   17.8624   -4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   17.4268   -3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   16.6361   -6.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   17.5203   -6.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   20.9152   -7.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   22.0470   -6.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   22.1564   -5.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   22.8825   -6.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   20.7684   -8.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (608) 
8

>  <CG3:LigDesolv>  (608) 
3.655312

>  <CG3:Clash>  (608) 
0.211653

>  <Binding Affinity Score>  (608) 
-23.87

>  <CG4:HB>  (608) 
-2.703795

>  <FredScore>  (608) 
-11.205037

>  <CG3:Steric>  (608) 
-10.883471

>  <CG3:LigDesolvHB>  (608) 
-3.44631

>  <ID>  (608) 
16

>  <Unaligned Pharm. Score>  (608) 
37.61

>  <CG3:ProDesolv>  (608) 
1.961574

>  <IC50>  (608) 
2021

>  <COVALENT_DIST>  (608) 
1.94

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7627   21.7420   -4.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   20.6955   -4.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   19.4543   -4.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   18.1993   -4.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   17.1241   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   15.8256   -4.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   15.3285   -4.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   16.1813   -3.7696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   15.6444   -3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   14.3459   -3.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   13.5510   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   12.1841   -3.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   11.7059   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   12.7823   -4.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   13.9566   -3.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   12.7199   -4.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   10.6437   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   11.6162   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   16.3542   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   15.2561   -5.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   17.1585   -4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   17.9485   -5.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   19.3812   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   20.0281   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   19.8028   -6.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363   17.9640   -5.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   18.5080   -6.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085   16.9440   -5.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   18.4512   -4.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   17.4558   -6.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   16.1311   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   17.5840   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   17.2679   -2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   17.9003   -5.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   18.3264   -4.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   20.7600   -3.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   21.6873   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   22.3782   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   21.7842   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   20.0538   -4.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (609) 
9

>  <CG3:LigDesolv>  (609) 
2.759205

>  <CG3:Clash>  (609) 
0.374457

>  <Binding Affinity Score>  (609) 
-27.33

>  <CG4:HB>  (609) 
-2.618675

>  <FredScore>  (609) 
-10.807688

>  <CG3:Steric>  (609) 
-9.971641

>  <CG3:LigDesolvHB>  (609) 
-3.452342

>  <ID>  (609) 
16

>  <Unaligned Pharm. Score>  (609) 
-1.0

>  <CG3:ProDesolv>  (609) 
2.101308

>  <IC50>  (609) 
2021

>  <COVALENT_DIST>  (609) 
4.75

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0373   16.8356   -7.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   17.1354   -7.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   17.6342   -6.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   17.9358   -4.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   17.1967   -3.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   15.7735   -3.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   15.1748   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   15.9311   -3.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   15.2970   -2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   13.9830   -3.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   13.2867   -3.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   11.9328   -3.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   11.5664   -4.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   12.7026   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   13.7984   -3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   12.7306   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   10.5313   -4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   11.3016   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   15.9310   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   15.1921   -4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   17.4605   -3.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   17.2078   -4.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   17.9523   -6.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   19.0256   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   17.6338   -7.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   17.6194   -4.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   17.4028   -5.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   17.0659   -3.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   18.6849   -4.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   16.1400   -5.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   16.7989   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   18.4898   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   17.5416   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   17.6287   -5.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   19.0069   -4.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   16.9573   -8.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   15.7367   -9.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   14.8948   -8.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   15.5431   -9.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   17.8213   -8.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (610) 
10

>  <CG3:LigDesolv>  (610) 
4.105186

>  <CG3:Clash>  (610) 
0.429601

>  <Binding Affinity Score>  (610) 
-25.75

>  <CG4:HB>  (610) 
-2.533066

>  <FredScore>  (610) 
-10.697979

>  <CG3:Steric>  (610) 
-11.503549

>  <CG3:LigDesolvHB>  (610) 
-3.035462

>  <ID>  (610) 
16

>  <Unaligned Pharm. Score>  (610) 
38.14

>  <CG3:ProDesolv>  (610) 
1.839312

>  <IC50>  (610) 
2021

>  <COVALENT_DIST>  (610) 
5.92

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2180   21.8931   -4.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   20.7898   -4.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   19.5908   -5.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   18.2668   -5.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   17.2886   -4.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   15.9366   -4.7634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   15.3326   -4.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   16.0877   -4.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   15.4485   -3.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   14.1304   -3.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   13.4356   -3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   12.0784   -3.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   11.7151   -3.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   12.8563   -4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   13.9523   -4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   12.8874   -4.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   10.6783   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   11.4435   -3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   16.0817   -3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   15.4109   -5.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   17.4693   -4.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   18.2653   -5.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   19.6375   -5.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   20.3634   -5.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   20.0259   -6.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   18.4267   -6.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   18.9718   -7.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2697   17.4468   -6.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   18.9775   -5.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   17.7122   -6.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   16.4817   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   17.9614   -3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   17.4340   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   17.9347   -6.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   18.3040   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   20.7344   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   21.6536   -3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   22.4252   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   21.6649   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   19.9498   -4.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (611) 
11

>  <CG3:LigDesolv>  (611) 
2.83505

>  <CG3:Clash>  (611) 
0.196265

>  <Binding Affinity Score>  (611) 
-25.34

>  <CG4:HB>  (611) 
-2.559785

>  <FredScore>  (611) 
-10.568064

>  <CG3:Steric>  (611) 
-9.99989

>  <CG3:LigDesolvHB>  (611) 
-3.382111

>  <ID>  (611) 
16

>  <Unaligned Pharm. Score>  (611) 
38.41

>  <CG3:ProDesolv>  (611) 
2.342409

>  <IC50>  (611) 
2021

>  <COVALENT_DIST>  (611) 
4.47

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3407   16.7402   -8.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   17.6078   -7.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   17.4019   -6.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   16.1364   -5.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   16.3297   -5.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   15.1066   -4.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   14.7834   -3.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   15.7682   -3.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   15.3988   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   14.1568   -3.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   13.2250   -3.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   11.8713   -3.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   11.2272   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   12.1824   -4.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   13.4524   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   11.9781   -4.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   10.1480   -3.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   11.4177   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   16.2113   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   14.4585   -4.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   17.4866   -4.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   18.7820   -4.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   18.5186   -5.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   19.4285   -5.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   18.2459   -4.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   19.4128   -5.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   20.3420   -6.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   19.6198   -5.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   18.7285   -6.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   19.5034   -3.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   17.2185   -3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   17.6588   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   16.5277   -5.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   15.8030   -5.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   15.3615   -6.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   18.9600   -8.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   19.3741   -9.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799   18.7219   -9.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   20.3561   -9.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   19.5810   -7.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (612) 
12

>  <CG3:LigDesolv>  (612) 
3.841936

>  <CG3:Clash>  (612) 
0.393841

>  <Binding Affinity Score>  (612) 
-22.7

>  <CG4:HB>  (612) 
-2.33844

>  <FredScore>  (612) 
-10.268811

>  <CG3:Steric>  (612) 
-11.118774

>  <CG3:LigDesolvHB>  (612) 
-3.106167

>  <ID>  (612) 
16

>  <Unaligned Pharm. Score>  (612) 
-1.0

>  <CG3:ProDesolv>  (612) 
2.058793

>  <IC50>  (612) 
2021

>  <COVALENT_DIST>  (612) 
4.62

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5358   20.3489   -5.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   20.4934   -5.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   19.4536   -5.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   18.0754   -5.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   17.1185   -4.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   15.7743   -4.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   15.3295   -4.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   16.2014   -4.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   15.7159   -3.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   14.4534   -3.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   13.6372   -3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   12.2965   -3.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   11.7844   -3.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   12.8120   -4.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   13.9909   -4.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   12.7147   -4.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   10.7358   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   11.7671   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   16.4399   -3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   15.1300   -5.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   17.1433   -4.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620   18.4152   -5.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   19.6409   -5.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   19.9177   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   20.5062   -5.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   18.6510   -5.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   19.5261   -5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183   17.7828   -5.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   18.8134   -4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   18.2575   -6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   16.2737   -5.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   17.0326   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   17.4074   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   17.8198   -6.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   17.9866   -5.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   21.8659   -5.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   22.7781   -4.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   22.5085   -4.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   23.8010   -4.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   22.0965   -5.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (613) 
13

>  <CG3:LigDesolv>  (613) 
3.463796

>  <CG3:Clash>  (613) 
0.257522

>  <Binding Affinity Score>  (613) 
-24.95

>  <CG4:HB>  (613) 
-2.926632

>  <FredScore>  (613) 
-10.267851

>  <CG3:Steric>  (613) 
-9.574121

>  <CG3:LigDesolvHB>  (613) 
-3.655681

>  <ID>  (613) 
16

>  <Unaligned Pharm. Score>  (613) 
47.44

>  <CG3:ProDesolv>  (613) 
2.167266

>  <IC50>  (613) 
2021

>  <COVALENT_DIST>  (613) 
2.94

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1033   19.2867   -7.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   19.6132   -6.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   18.7529   -6.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   17.3289   -5.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   16.7673   -4.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   15.3718   -4.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   14.9406   -4.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   15.8475   -3.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   15.3739   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   14.0929   -3.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   13.2422   -3.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   11.8758   -3.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   11.3315   -4.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   12.3645   -4.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   13.5799   -4.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   12.2468   -4.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   10.2591   -4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   11.3504   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   16.1260   -3.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   14.6796   -4.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   16.9262   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   18.0044   -5.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   19.1755   -5.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   19.7521   -4.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   19.8699   -6.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   18.4909   -4.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539   19.2157   -5.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0827   17.6478   -4.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377   18.9587   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   17.5426   -6.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   15.9676   -4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   17.1522   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   17.3022   -3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   16.8190   -6.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   17.1570   -5.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   21.0163   -6.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   21.2672   -4.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   20.4494   -4.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   22.2753   -4.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   21.8047   -6.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (614) 
14

>  <CG3:LigDesolv>  (614) 
3.739222

>  <CG3:Clash>  (614) 
0.275027

>  <Binding Affinity Score>  (614) 
-18.45

>  <CG4:HB>  (614) 
-2.399664

>  <FredScore>  (614) 
-10.261376

>  <CG3:Steric>  (614) 
-10.847129

>  <CG3:LigDesolvHB>  (614) 
-3.07669

>  <ID>  (614) 
16

>  <Unaligned Pharm. Score>  (614) 
37.42

>  <CG3:ProDesolv>  (614) 
2.047858

>  <IC50>  (614) 
2021

>  <COVALENT_DIST>  (614) 
2.64

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4157   17.6006   -8.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   16.8504   -7.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   16.7024   -6.3988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   15.4791   -5.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   15.7580   -5.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   14.5745   -4.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   14.3250   -4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   15.3593   -3.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   15.0614   -3.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   13.8493   -3.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   12.8657   -3.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   11.5246   -3.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   10.8151   -3.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   11.7150   -4.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   13.0180   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   11.4530   -4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    9.7345   -3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   11.1208   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   15.9122   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   13.8983   -4.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   16.9403   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   18.1893   -4.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   17.8410   -5.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   18.7177   -5.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   17.5534   -4.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   18.8404   -5.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   19.7370   -6.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   19.1076   -5.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   18.1431   -6.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   18.9247   -4.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   16.6654   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   17.1730   -3.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   15.9708   -5.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   15.1298   -5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   14.6885   -6.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   16.0507   -8.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   16.2090   -8.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   16.9156   -8.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   15.6504   -9.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   15.3565   -9.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (615) 
15

>  <CG3:LigDesolv>  (615) 
3.32369

>  <CG3:Clash>  (615) 
0.455597

>  <Binding Affinity Score>  (615) 
-21.77

>  <CG4:HB>  (615) 
-2.140758

>  <FredScore>  (615) 
-10.147058

>  <CG3:Steric>  (615) 
-10.630476

>  <CG3:LigDesolvHB>  (615) 
-3.03538

>  <ID>  (615) 
16

>  <Unaligned Pharm. Score>  (615) 
-1.0

>  <CG3:ProDesolv>  (615) 
1.880268

>  <IC50>  (615) 
2021

>  <COVALENT_DIST>  (615) 
6.48

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4971   18.7774   -7.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   17.7023   -7.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   17.4703   -6.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   16.1959   -5.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   16.3838   -4.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   15.1487   -4.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   14.8274   -3.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   15.8123   -3.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   15.4449   -3.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   14.2049   -3.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   13.2729   -3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   11.9209   -3.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   11.2759   -3.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   12.2289   -4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   13.4984   -3.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   12.0236   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   10.1978   -3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   11.4689   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   16.2574   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   14.4901   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   17.5180   -3.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   18.8230   -4.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   18.5652   -5.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   19.4831   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   18.2705   -4.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   19.4822   -5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   20.4170   -5.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   19.6844   -4.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   18.8177   -6.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   19.5250   -3.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   17.2266   -3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   17.6882   -3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   16.6041   -5.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   15.8413   -4.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   15.4388   -6.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   16.5817   -8.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   16.5271   -9.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742   17.2970   -9.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   15.7291  -10.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   15.8328   -8.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (616) 
16

>  <CG3:LigDesolv>  (616) 
3.267086

>  <CG3:Clash>  (616) 
0.413026

>  <Binding Affinity Score>  (616) 
-25.24

>  <CG4:HB>  (616) 
-2.310138

>  <FredScore>  (616) 
-10.076162

>  <CG3:Steric>  (616) 
-10.584723

>  <CG3:LigDesolvHB>  (616) 
-2.971292

>  <ID>  (616) 
16

>  <Unaligned Pharm. Score>  (616) 
-1.0

>  <CG3:ProDesolv>  (616) 
2.109877

>  <IC50>  (616) 
2021

>  <COVALENT_DIST>  (616) 
6.74

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3357   20.4038   -6.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   19.3385   -6.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   18.1167   -6.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   16.8218   -6.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   16.1601   -4.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   14.8273   -4.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   14.5698   -4.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   15.5971   -3.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   15.2915   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   14.0776   -3.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   13.1012   -3.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   11.7604   -3.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   11.0593   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   11.9642   -4.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   13.2618   -4.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   11.7091   -4.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    9.9802   -4.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   11.3515   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   16.1368   -3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   14.0468   -5.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   16.0814   -5.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   17.4459   -5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   18.0645   -6.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   19.0595   -6.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   17.4524   -7.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   18.3970   -4.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   19.3357   -4.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   17.9467   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   18.5901   -3.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242   17.2794   -5.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   15.3786   -5.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   15.6836   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   16.7365   -4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   16.1999   -7.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.9300   -6.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   19.3623   -6.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   20.4740   -6.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   21.3413   -5.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   20.5521   -5.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   18.4776   -6.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (617) 
17

>  <CG3:LigDesolv>  (617) 
3.126247

>  <CG3:Clash>  (617) 
0.301586

>  <Binding Affinity Score>  (617) 
-16.5

>  <CG4:HB>  (617) 
-2.115344

>  <FredScore>  (617) 
-10.063585

>  <CG3:Steric>  (617) 
-10.499965

>  <CG3:LigDesolvHB>  (617) 
-2.848186

>  <ID>  (617) 
16

>  <Unaligned Pharm. Score>  (617) 
-1.0

>  <CG3:ProDesolv>  (617) 
1.972076

>  <IC50>  (617) 
2021

>  <COVALENT_DIST>  (617) 
2.73

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0741   19.2490   -7.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   19.0845   -7.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   18.2315   -6.7046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   16.9750   -6.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   16.9695   -4.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   15.6638   -4.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   15.2402   -3.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   16.1436   -3.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   15.6777   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   14.4077   -2.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   13.5598   -3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   12.2039   -3.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   11.6595   -3.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   12.6819   -4.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   13.8906   -3.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   12.5615   -4.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   10.5946   -4.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   11.6852   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   16.4267   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   15.0328   -3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   17.3111   -4.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   18.6138   -5.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   18.5658   -6.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   19.5135   -7.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   17.7856   -7.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   19.8487   -4.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   20.7478   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   19.8741   -3.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   19.8092   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109   18.6947   -5.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   16.4976   -4.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   17.3848   -3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   17.6991   -4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   16.1639   -6.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   16.8117   -6.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   19.8504   -8.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   21.0439   -8.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   21.4376   -8.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   21.6530   -9.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   19.4246   -9.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (618) 
18

>  <CG3:LigDesolv>  (618) 
4.261944

>  <CG3:Clash>  (618) 
0.395689

>  <Binding Affinity Score>  (618) 
-18.28

>  <CG4:HB>  (618) 
-2.430025

>  <FredScore>  (618) 
-10.050306

>  <CG3:Steric>  (618) 
-10.677762

>  <CG3:LigDesolvHB>  (618) 
-3.468315

>  <ID>  (618) 
16

>  <Unaligned Pharm. Score>  (618) 
37.82

>  <CG3:ProDesolv>  (618) 
1.868163

>  <IC50>  (618) 
2021

>  <COVALENT_DIST>  (618) 
1.94

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.3180   19.9764   -6.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   20.1509   -6.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   19.1524   -6.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   17.7312   -5.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   17.2610   -4.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   15.8297   -4.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   15.2391   -4.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   16.0132   -3.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   15.3865   -3.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   14.0647   -3.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   13.3509   -3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   11.9852   -3.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   11.6021   -3.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   12.7392   -4.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   13.8530   -3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   12.7561   -4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   10.5560   -3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   11.3573   -3.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   16.0348   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   15.2353   -4.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   17.6018   -4.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   19.0870   -4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   19.5005   -6.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   20.5705   -6.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   18.9708   -6.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   19.9864   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   21.0223   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   19.6922   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   19.8892   -3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   19.2161   -4.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   17.0026   -5.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   17.3327   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   17.7379   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   17.1735   -6.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   17.5421   -5.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   21.5178   -6.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   22.5039   -5.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   22.2962   -5.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   23.5279   -5.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   21.6854   -7.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (619) 
19

>  <CG3:LigDesolv>  (619) 
3.69507

>  <CG3:Clash>  (619) 
0.499417

>  <Binding Affinity Score>  (619) 
-23.42

>  <CG4:HB>  (619) 
-3.110518

>  <FredScore>  (619) 
-9.941526

>  <CG3:Steric>  (619) 
-10.196834

>  <CG3:LigDesolvHB>  (619) 
-3.579261

>  <ID>  (619) 
16

>  <Unaligned Pharm. Score>  (619) 
-1.0

>  <CG3:ProDesolv>  (619) 
2.750598

>  <IC50>  (619) 
2021

>  <COVALENT_DIST>  (619) 
1.79

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9320   19.4756   -7.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   18.3730   -7.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   18.1695   -6.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   16.8689   -5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   16.8372   -4.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   15.6071   -4.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   15.0598   -3.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   15.8698   -3.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   15.2846   -3.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   13.9740   -3.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   13.2232   -3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   11.8574   -3.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   11.4308   -3.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   12.5395   -3.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   13.6807   -3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   12.5199   -4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   10.3777   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   11.2574   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   15.9610   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   15.1279   -3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   18.0341   -3.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   19.3707   -4.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   19.3318   -5.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   20.2642   -5.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   19.2524   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   19.7400   -5.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   20.7056   -6.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   19.7941   -5.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   18.9849   -6.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   20.1561   -3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   17.9446   -3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   18.0340   -3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   16.8411   -5.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   16.7296   -4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   16.0468   -6.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   17.1852   -8.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   17.2254   -9.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   18.1195   -9.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406   16.3849   -9.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   16.3119   -8.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (620) 
20

>  <CG3:LigDesolv>  (620) 
3.330127

>  <CG3:Clash>  (620) 
0.387977

>  <Binding Affinity Score>  (620) 
-24.73

>  <CG4:HB>  (620) 
-2.562363

>  <FredScore>  (620) 
-9.935883

>  <CG3:Steric>  (620) 
-9.896219

>  <CG3:LigDesolvHB>  (620) 
-3.395443

>  <ID>  (620) 
16

>  <Unaligned Pharm. Score>  (620) 
-1.0

>  <CG3:ProDesolv>  (620) 
2.200039

>  <IC50>  (620) 
2021

>  <COVALENT_DIST>  (620) 
6.17

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.4690   21.3398   -4.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   20.2391   -5.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   19.0749   -5.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   17.7497   -5.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   16.6823   -4.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   15.3767   -5.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   14.8889   -4.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   15.7475   -4.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   15.2197   -3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   13.9255   -3.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   13.1245   -3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   11.7597   -3.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   11.2737   -4.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   12.3427   -4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   13.5206   -4.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   12.2731   -5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   10.2118   -4.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   11.1983   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   15.9340   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   14.7943   -5.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   16.7054   -5.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   18.1097   -5.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   19.1335   -5.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   20.1419   -5.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   18.9229   -6.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   18.5165   -3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   19.4988   -3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   17.7919   -3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   18.5504   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   18.0883   -5.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   16.3795   -6.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   15.9923   -4.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   16.8563   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   17.5302   -6.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   17.7472   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   20.1527   -4.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   19.8692   -3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   19.7065   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   19.7923   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   20.3217   -5.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (621) 
21

>  <CG3:LigDesolv>  (621) 
2.780833

>  <CG3:Clash>  (621) 
0.370631

>  <Binding Affinity Score>  (621) 
-26.66

>  <CG4:HB>  (621) 
-2.451549

>  <FredScore>  (621) 
-9.901836

>  <CG3:Steric>  (621) 
-9.542984

>  <CG3:LigDesolvHB>  (621) 
-3.132222

>  <ID>  (621) 
16

>  <Unaligned Pharm. Score>  (621) 
-1.0

>  <CG3:ProDesolv>  (621) 
2.073454

>  <IC50>  (621) 
2021

>  <COVALENT_DIST>  (621) 
4.64

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.9875   21.1831   -5.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   20.1547   -5.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   18.8687   -5.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   17.6223   -5.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   16.6609   -4.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   15.3241   -5.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   14.8878   -4.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   15.7700   -4.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   15.2925   -3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   14.0292   -3.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   13.2025   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   11.8583   -3.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   11.3351   -3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   12.3591   -4.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   13.5472   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   12.2534   -4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   10.2821   -3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   11.3337   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   16.0246   -3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   14.6796   -5.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   16.6702   -5.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   17.2920   -6.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   18.7221   -6.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   19.4349   -6.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   19.0091   -7.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   17.2851   -6.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   17.7076   -7.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   16.2639   -6.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   17.8787   -5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   16.6910   -7.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   15.6381   -5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   17.2067   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   16.9411   -3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   17.1904   -6.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   17.8010   -5.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   20.2946   -5.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   21.3334   -4.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   22.0585   -4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   21.4900   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   19.5512   -5.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (622) 
22

>  <CG3:LigDesolv>  (622) 
2.915956

>  <CG3:Clash>  (622) 
0.286369

>  <Binding Affinity Score>  (622) 
-22.17

>  <CG4:HB>  (622) 
-2.480485

>  <FredScore>  (622) 
-9.888557

>  <CG3:Steric>  (622) 
-9.55893

>  <CG3:LigDesolvHB>  (622) 
-3.431715

>  <ID>  (622) 
16

>  <Unaligned Pharm. Score>  (622) 
-1.0

>  <CG3:ProDesolv>  (622) 
2.380249

>  <IC50>  (622) 
2021

>  <COVALENT_DIST>  (622) 
3.62

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8737   15.7862   -8.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   16.3012   -7.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   17.0539   -6.7392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   17.7249   -5.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   17.2868   -4.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   15.9024   -4.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   15.4943   -3.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   16.4130   -3.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   15.9619   -3.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   14.6938   -3.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   13.8305   -3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   12.4722   -3.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   11.9105   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   12.9237   -3.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   14.1451   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   12.7894   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   10.8411   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   11.9632   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   16.7229   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   15.2019   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   17.4577   -4.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   16.8100   -5.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   17.2699   -6.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   18.3140   -6.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   16.6805   -7.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   17.1286   -4.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314   16.6358   -5.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   16.7755   -3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625   18.2034   -4.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   15.7302   -5.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   16.9922   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   18.5240   -3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   17.8967   -3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   17.4606   -6.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   18.8121   -5.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   16.0988   -8.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   14.8543   -8.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   14.0112   -7.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   14.6422   -8.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   16.9649   -8.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (623) 
23

>  <CG3:LigDesolv>  (623) 
3.713136

>  <CG3:Clash>  (623) 
0.367981

>  <Binding Affinity Score>  (623) 
-20.34

>  <CG4:HB>  (623) 
-2.215113

>  <FredScore>  (623) 
-9.851883

>  <CG3:Steric>  (623) 
-10.690275

>  <CG3:LigDesolvHB>  (623) 
-2.767137

>  <ID>  (623) 
16

>  <Unaligned Pharm. Score>  (623) 
-1.0

>  <CG3:ProDesolv>  (623) 
1.739525

>  <IC50>  (623) 
2021

>  <COVALENT_DIST>  (623) 
6.5

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2496   16.8066   -8.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   17.4032   -6.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   16.9204   -5.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   15.6249   -5.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   15.8104   -5.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   14.5123   -4.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   14.3351   -4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   15.4130   -4.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   15.1853   -3.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   14.0073   -3.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   12.9776   -3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   11.6543   -3.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   10.8846   -3.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   11.7272   -4.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   13.0567   -4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   11.4105   -4.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    9.8072   -3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   11.3003   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   16.0696   -3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   13.6951   -5.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   16.6568   -3.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   17.9881   -4.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   17.7371   -4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   18.6878   -4.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   17.1852   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   18.9713   -4.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   19.9096   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   19.1564   -4.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   18.5526   -5.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   18.4491   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   16.0985   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   16.8462   -3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   16.2951   -5.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   15.0224   -4.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   15.0914   -6.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587   18.7252   -6.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680   18.8117   -7.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352   17.9209   -7.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7037   19.7542   -7.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   19.5907   -6.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (624) 
24

>  <CG3:LigDesolv>  (624) 
3.856776

>  <CG3:Clash>  (624) 
0.400622

>  <Binding Affinity Score>  (624) 
-15.54

>  <CG4:HB>  (624) 
-2.06198

>  <FredScore>  (624) 
-9.768024

>  <CG3:Steric>  (624) 
-10.545877

>  <CG3:LigDesolvHB>  (624) 
-3.026384

>  <ID>  (624) 
16

>  <Unaligned Pharm. Score>  (624) 
-1.0

>  <CG3:ProDesolv>  (624) 
1.60882

>  <IC50>  (624) 
2021

>  <COVALENT_DIST>  (624) 
6.87

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2191   18.2148   -7.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   17.4646   -7.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   17.3166   -6.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   16.0933   -5.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   16.3722   -4.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   15.1887   -4.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   14.9392   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   15.9735   -3.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   15.6755   -3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   14.4635   -3.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   13.4798   -3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   12.1388   -3.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   11.4293   -3.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   12.3292   -3.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   13.6322   -3.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   12.0671   -4.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   10.3486   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   11.7350   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   16.5264   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   14.5125   -3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   17.5545   -3.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   18.8035   -4.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   18.4552   -5.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   19.3319   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   18.1676   -4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   19.4546   -5.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   20.3512   -5.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   19.7218   -5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   18.7573   -6.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   19.5389   -3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   17.2796   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   17.7872   -3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   16.5850   -5.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   15.7440   -4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   15.3027   -6.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   16.6649   -8.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   16.8232   -8.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   17.5297   -8.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   16.2646   -9.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   15.9706   -9.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (625) 
25

>  <CG3:LigDesolv>  (625) 
3.224282

>  <CG3:Clash>  (625) 
0.383926

>  <Binding Affinity Score>  (625) 
-23.53

>  <CG4:HB>  (625) 
-2.167164

>  <FredScore>  (625) 
-9.754983

>  <CG3:Steric>  (625) 
-10.787668

>  <CG3:LigDesolvHB>  (625) 
-2.464875

>  <ID>  (625) 
16

>  <Unaligned Pharm. Score>  (625) 
-1.0

>  <CG3:ProDesolv>  (625) 
2.056516

>  <IC50>  (625) 
2021

>  <COVALENT_DIST>  (625) 
5.81

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6417   16.5488   -7.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   16.9536   -7.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   17.7658   -6.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   18.3195   -5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   17.9434   -4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   16.5213   -3.9675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   15.9401   -3.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   16.7141   -3.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   16.0969   -3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   14.7849   -3.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   14.0706   -3.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   12.7135   -3.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   12.3271   -3.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   13.4532   -3.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   14.5637   -3.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   13.4651   -3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   11.2867   -3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   12.0933   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   16.7449   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   15.9272   -3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   18.3208   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   17.7923   -4.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   18.1785   -6.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   19.2485   -6.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   17.6606   -7.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   18.3123   -4.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343   17.9025   -5.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   18.0100   -3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   19.3979   -4.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   16.7073   -4.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   17.9008   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   19.4118   -3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   18.4741   -3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   17.9135   -5.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   19.4079   -5.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   16.5517   -8.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   15.2527   -8.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   14.5109   -8.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   14.8959   -9.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   17.3208   -9.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (626) 
26

>  <CG3:LigDesolv>  (626) 
3.77411

>  <CG3:Clash>  (626) 
0.40239

>  <Binding Affinity Score>  (626) 
-19.34

>  <CG4:HB>  (626) 
-2.282607

>  <FredScore>  (626) 
-9.673068

>  <CG3:Steric>  (626) 
-10.098735

>  <CG3:LigDesolvHB>  (626) 
-3.349587

>  <ID>  (626) 
16

>  <Unaligned Pharm. Score>  (626) 
36.58

>  <CG3:ProDesolv>  (626) 
1.881361

>  <IC50>  (626) 
2021

>  <COVALENT_DIST>  (626) 
6.6

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5072   18.6685   -8.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   17.8358   -7.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   17.6895   -6.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   16.4350   -5.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   16.5861   -5.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   15.3882   -4.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   15.0060   -4.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   15.9484   -3.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   15.5221   -3.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   14.2587   -3.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   13.3710   -3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   12.0102   -3.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   11.4205   -3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   12.4182   -4.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   13.6586   -3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   12.2611   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   10.3448   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   11.5174   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   16.3018   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   14.8045   -4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   17.8043   -4.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   19.0883   -5.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   18.8668   -5.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   19.7643   -6.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   18.6904   -5.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   19.5916   -6.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   20.5175   -6.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   19.7727   -5.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   18.8453   -6.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   19.8690   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   17.6321   -3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   17.9391   -3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   16.6866   -6.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   16.1966   -5.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   15.6083   -6.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   16.9282   -8.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   16.9330   -9.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   17.5958   -8.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   16.2894   -9.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   16.2821   -9.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (627) 
27

>  <CG3:LigDesolv>  (627) 
3.20078

>  <CG3:Clash>  (627) 
0.433818

>  <Binding Affinity Score>  (627) 
-25.2

>  <CG4:HB>  (627) 
-2.458475

>  <FredScore>  (627) 
-9.573555

>  <CG3:Steric>  (627) 
-9.790862

>  <CG3:LigDesolvHB>  (627) 
-3.255321

>  <ID>  (627) 
16

>  <Unaligned Pharm. Score>  (627) 
-1.0

>  <CG3:ProDesolv>  (627) 
2.296504

>  <IC50>  (627) 
2021

>  <COVALENT_DIST>  (627) 
5.49

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5527   21.3945   -6.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   20.2600   -5.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   19.1607   -5.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   17.7881   -5.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   17.2633   -4.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   15.8652   -3.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   15.4259   -3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   16.3262   -3.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   15.8448   -3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   14.5617   -3.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   13.7177   -3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   12.3512   -3.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   11.8150   -3.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   12.8533   -3.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   14.0638   -3.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   12.7424   -3.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   10.7438   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   11.8206   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   16.5918   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   15.1779   -4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   17.4244   -3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   18.8630   -4.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   19.3365   -5.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   20.3789   -5.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   18.7438   -6.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   19.8237   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   20.8206   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   19.4817   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   19.8573   -2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   18.8601   -4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   16.7547   -4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   17.1216   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   17.8103   -3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   17.1748   -6.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   17.7292   -5.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   20.0545   -6.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   21.0701   -5.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   22.0274   -5.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   20.9803   -5.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   19.0855   -6.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (628) 
28

>  <CG3:LigDesolv>  (628) 
3.135508

>  <CG3:Clash>  (628) 
0.425118

>  <Binding Affinity Score>  (628) 
-19.35

>  <CG4:HB>  (628) 
-2.460052

>  <FredScore>  (628) 
-9.572502

>  <CG3:Steric>  (628) 
-9.750587

>  <CG3:LigDesolvHB>  (628) 
-3.283262

>  <ID>  (628) 
16

>  <Unaligned Pharm. Score>  (628) 
-1.0

>  <CG3:ProDesolv>  (628) 
2.360773

>  <IC50>  (628) 
2021

>  <COVALENT_DIST>  (628) 
2.75

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0222   19.1417   -7.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   19.3878   -6.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   18.4399   -6.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   17.0580   -6.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   16.4558   -5.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   15.1060   -4.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   14.8091   -4.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   15.8125   -3.9532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   15.4686   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   14.2365   -3.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   13.2853   -3.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   11.9352   -3.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   11.2670   -4.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   12.2029   -4.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   13.4858   -4.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   11.9776   -4.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   10.1865   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   11.4993   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   16.2956   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   14.3430   -5.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   16.4598   -5.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   17.4659   -6.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   18.7285   -6.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   19.3180   -5.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   19.3730   -7.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   17.8154   -6.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249   18.4885   -6.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665   16.9078   -6.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   18.3009   -5.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   16.9806   -7.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   15.4544   -5.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   16.6660   -4.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   17.0449   -4.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   16.4974   -7.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   16.9967   -6.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   20.7867   -6.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   21.0677   -5.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   20.2768   -4.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   22.0746   -4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   21.5479   -7.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (629) 
29

>  <CG3:LigDesolv>  (629) 
3.965979

>  <CG3:Clash>  (629) 
0.249641

>  <Binding Affinity Score>  (629) 
-12.33

>  <CG4:HB>  (629) 
-2.245023

>  <FredScore>  (629) 
-9.543964

>  <CG3:Steric>  (629) 
-10.542552

>  <CG3:LigDesolvHB>  (629) 
-2.914608

>  <ID>  (629) 
16

>  <Unaligned Pharm. Score>  (629) 
-1.0

>  <CG3:ProDesolv>  (629) 
1.942599

>  <IC50>  (629) 
2021

>  <COVALENT_DIST>  (629) 
2.44

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.0333   20.8280   -5.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   19.6798   -6.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   18.5333   -5.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   17.1901   -5.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   16.6283   -4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   15.2531   -4.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   14.8884   -3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   15.8447   -3.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   15.4353   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   14.1771   -3.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   13.2750   -3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   11.9150   -3.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   11.3081   -3.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   12.2940   -3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   13.5447   -3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   12.1224   -4.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   10.2303   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   11.4336   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   16.2257   -3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   14.5247   -4.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   16.6976   -3.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   18.1079   -4.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   18.6214   -5.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   19.6460   -5.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   18.0079   -6.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   19.0834   -3.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   20.0576   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   18.7107   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   19.1812   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   18.0398   -4.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   16.0030   -4.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   16.3704   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   17.1997   -3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   16.5599   -6.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   17.1964   -5.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   19.5118   -6.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   18.9336   -8.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   18.5954   -8.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   18.7825   -8.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   19.8616   -6.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (630) 
30

>  <CG3:LigDesolv>  (630) 
3.068219

>  <CG3:Clash>  (630) 
0.472304

>  <Binding Affinity Score>  (630) 
-22.58

>  <CG4:HB>  (630) 
-2.293619

>  <FredScore>  (630) 
-9.435573

>  <CG3:Steric>  (630) 
-9.322197

>  <CG3:LigDesolvHB>  (630) 
-3.174283

>  <ID>  (630) 
16

>  <Unaligned Pharm. Score>  (630) 
37.31

>  <CG3:ProDesolv>  (630) 
1.814003

>  <IC50>  (630) 
2021

>  <COVALENT_DIST>  (630) 
2.79

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1939   21.0786   -6.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   19.9512   -6.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   18.7916   -6.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   17.4272   -5.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   16.7638   -4.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   15.3781   -4.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   14.9720   -4.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   15.8952   -3.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   15.4460   -3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   14.1759   -2.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   13.3080   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   11.9467   -3.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   11.3805   -4.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   12.3943   -4.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   13.6202   -4.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   12.2571   -4.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   10.3082   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   11.4384   -3.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   16.2106   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   14.6738   -5.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   16.8397   -4.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   18.2743   -5.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   18.8891   -6.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   19.9286   -6.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   18.3486   -7.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   19.1507   -3.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   20.1446   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   18.7083   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   19.2273   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   18.2246   -5.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   16.2107   -5.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   16.4358   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   17.2621   -3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   16.8707   -6.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   17.4215   -5.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   19.8243   -6.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   20.8480   -5.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   21.7547   -5.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   20.8143   -5.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   18.9042   -6.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (631) 
31

>  <CG3:LigDesolv>  (631) 
3.324112

>  <CG3:Clash>  (631) 
0.376459

>  <Binding Affinity Score>  (631) 
-18.56

>  <CG4:HB>  (631) 
-2.386501

>  <FredScore>  (631) 
-9.431492

>  <CG3:Steric>  (631) 
-10.038414

>  <CG3:LigDesolvHB>  (631) 
-3.010468

>  <ID>  (631) 
16

>  <Unaligned Pharm. Score>  (631) 
-1.0

>  <CG3:ProDesolv>  (631) 
2.303319

>  <IC50>  (631) 
2021

>  <COVALENT_DIST>  (631) 
3.19

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6099   17.4502   -8.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   18.0777   -7.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   17.5656   -5.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   16.2011   -5.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   16.2284   -5.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   14.8792   -4.8129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   14.5602   -4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   15.5393   -4.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   15.1746   -3.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   13.9424   -3.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   13.0158   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   11.6722   -3.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   11.0311   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   11.9777   -4.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   13.2395   -4.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   11.7733   -4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    9.9596   -3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   11.2234   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   15.9823   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   14.1344   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   17.1139   -3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   18.5202   -4.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   18.4252   -4.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   19.4252   -4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   17.9808   -3.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   19.3644   -5.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   20.3599   -5.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   19.4429   -4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   18.8954   -6.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   19.0281   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   16.6515   -3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   17.1850   -3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   16.6034   -5.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   15.7056   -5.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   15.6295   -6.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   19.4726   -7.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   19.7119   -7.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9524   18.8898   -7.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984   20.7147   -7.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067   20.2657   -6.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (632) 
32

>  <CG3:LigDesolv>  (632) 
3.851075

>  <CG3:Clash>  (632) 
0.368038

>  <Binding Affinity Score>  (632) 
-19.46

>  <CG4:HB>  (632) 
-2.268397

>  <FredScore>  (632) 
-9.430432

>  <CG3:Steric>  (632) 
-9.707664

>  <CG3:LigDesolvHB>  (632) 
-3.290131

>  <ID>  (632) 
16

>  <Unaligned Pharm. Score>  (632) 
-1.0

>  <CG3:ProDesolv>  (632) 
1.616647

>  <IC50>  (632) 
2021

>  <COVALENT_DIST>  (632) 
5.7

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6130   17.6038   -8.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   18.2313   -7.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   17.7191   -6.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   16.3547   -5.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   16.3820   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   15.0327   -4.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   14.7138   -4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   15.6928   -4.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   15.3281   -3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   14.0959   -3.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   13.1694   -3.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   11.8258   -3.4612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   11.1846   -3.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   12.1313   -4.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   13.3931   -4.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   11.9268   -4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   10.1132   -3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   11.3769   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   16.1359   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   14.2880   -5.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   17.2675   -4.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   18.6737   -4.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   18.5787   -4.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   19.5787   -5.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   18.1343   -4.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   19.5179   -5.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   20.5134   -5.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   19.5964   -4.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   19.0489   -6.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   19.1817   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   16.8050   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   17.3385   -3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   16.7570   -6.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   15.8591   -5.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   15.7830   -6.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   19.6261   -7.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   19.8655   -7.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554   19.0433   -7.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   20.8682   -7.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097   20.4193   -7.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (633) 
33

>  <CG3:LigDesolv>  (633) 
3.882854

>  <CG3:Clash>  (633) 
0.320026

>  <Binding Affinity Score>  (633) 
-18.71

>  <CG4:HB>  (633) 
-2.280682

>  <FredScore>  (633) 
-9.409783

>  <CG3:Steric>  (633) 
-9.661807

>  <CG3:LigDesolvHB>  (633) 
-3.347797

>  <ID>  (633) 
16

>  <Unaligned Pharm. Score>  (633) 
-1.0

>  <CG3:ProDesolv>  (633) 
1.677623

>  <IC50>  (633) 
2021

>  <COVALENT_DIST>  (633) 
5.62

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3925   20.5299   -6.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   19.3082   -6.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   18.3832   -6.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   17.0195   -5.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   16.3613   -4.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   15.0081   -4.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   14.6987   -3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   15.6921   -3.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   15.3362   -3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   14.1004   -2.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   13.1595   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   11.8089   -3.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   11.1530   -3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   12.0974   -4.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   13.3729   -3.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   11.8826   -4.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   10.0740   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   11.3647   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   16.1553   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   14.2524   -4.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   16.3525   -4.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   17.6348   -5.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   18.7738   -5.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   19.0997   -4.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   19.6367   -5.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   18.0657   -4.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962   18.9400   -5.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   17.2557   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   18.3107   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   17.3998   -6.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   15.4954   -5.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   16.2024   -3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   16.9164   -3.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   16.4457   -6.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   17.0105   -5.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   18.7747   -8.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   18.0524   -9.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   17.8644   -8.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592   17.6346   -9.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   18.9832   -8.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (634) 
34

>  <CG3:LigDesolv>  (634) 
3.228878

>  <CG3:Clash>  (634) 
0.481314

>  <Binding Affinity Score>  (634) 
-22.57

>  <CG4:HB>  (634) 
-2.25662

>  <FredScore>  (634) 
-9.356621

>  <CG3:Steric>  (634) 
-9.638215

>  <CG3:LigDesolvHB>  (634) 
-2.997243

>  <ID>  (634) 
16

>  <Unaligned Pharm. Score>  (634) 
-1.0

>  <CG3:ProDesolv>  (634) 
1.825266

>  <IC50>  (634) 
2021

>  <COVALENT_DIST>  (634) 
3.64

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7931   15.9810   -5.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   16.2065   -5.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   17.0557   -5.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   17.3894   -5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   17.0903   -4.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   15.6583   -4.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   15.0494   -4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   15.8038   -3.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   15.1597   -3.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   13.8372   -3.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   13.1434   -3.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   11.7825   -3.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   11.4215   -3.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   12.5679   -4.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   13.6648   -4.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   12.6019   -4.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   10.3824   -3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   11.1437   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   15.7925   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   15.0785   -4.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   17.7618   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   17.4573   -3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   17.7481   -4.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   18.8218   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265   17.3742   -3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   18.2593   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   18.0071   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   18.0239   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   19.3230   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   16.4026   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   17.4051   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   18.8485   -3.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   17.4659   -5.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   16.7883   -6.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   18.4411   -6.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   15.5209   -7.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   14.1865   -7.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   13.6226   -6.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   13.6266   -8.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   16.1178   -8.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (635) 
35

>  <CG3:LigDesolv>  (635) 
3.417176

>  <CG3:Clash>  (635) 
0.528107

>  <Binding Affinity Score>  (635) 
-30.03

>  <CG4:HB>  (635) 
-2.446003

>  <FredScore>  (635) 
-9.281438

>  <CG3:Steric>  (635) 
-9.499755

>  <CG3:LigDesolvHB>  (635) 
-2.931301

>  <ID>  (635) 
16

>  <Unaligned Pharm. Score>  (635) 
37.89

>  <CG3:ProDesolv>  (635) 
1.650338

>  <IC50>  (635) 
2021

>  <COVALENT_DIST>  (635) 
8.11

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6127   19.9790   -8.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   18.8458   -7.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   18.5302   -6.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   17.1879   -5.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   17.1743   -5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   15.8843   -4.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   15.3817   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   16.2312   -3.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   15.6889   -3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   14.3879   -3.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   13.5965   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   12.2283   -3.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   11.7547   -4.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   12.8354   -4.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   14.0077   -3.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   12.7772   -4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   10.6922   -4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   11.6566   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   16.3962   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   15.3259   -4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   18.2788   -3.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   19.6598   -4.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   19.6027   -5.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   20.5727   -5.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   19.3950   -4.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   20.1997   -5.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   21.1902   -5.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   20.2617   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   19.5342   -6.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   20.3590   -3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   18.0579   -3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   18.3021   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   17.3076   -5.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   16.9225   -5.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   16.4420   -6.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   17.7465   -8.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   17.8340   -9.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   18.7016   -9.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   17.0590  -10.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   16.8974   -8.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (636) 
36

>  <CG3:LigDesolv>  (636) 
3.309208

>  <CG3:Clash>  (636) 
0.402626

>  <Binding Affinity Score>  (636) 
-22.77

>  <CG4:HB>  (636) 
-2.534708

>  <FredScore>  (636) 
-9.265716

>  <CG3:Steric>  (636) 
-9.426558

>  <CG3:LigDesolvHB>  (636) 
-3.345197

>  <ID>  (636) 
16

>  <Unaligned Pharm. Score>  (636) 
38.04

>  <CG3:ProDesolv>  (636) 
2.328915

>  <IC50>  (636) 
2021

>  <COVALENT_DIST>  (636) 
5.42

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3794   17.3077   -4.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   17.0469   -4.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   17.8025   -5.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   17.5543   -6.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   17.4355   -5.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   16.2179   -4.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   15.6066   -4.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   16.3557   -3.7988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   15.7095   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   14.3896   -3.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   13.7010   -3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   12.3438   -3.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   11.9878   -3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   13.1337   -4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   14.2251   -3.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   13.1710   -4.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   10.9521   -3.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   11.7042   -3.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   16.3380   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   15.7981   -4.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   18.6469   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   18.9314   -3.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   19.0008   -4.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   19.9057   -4.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   19.0376   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   20.2250   -2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   20.3931   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   20.1498   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   21.0611   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   18.1214   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   18.4638   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   19.5371   -4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   17.3768   -6.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   16.6236   -6.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   18.3474   -6.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   15.8428   -5.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   15.7653   -6.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   16.5777   -6.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384   14.9068   -7.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   15.0533   -5.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (637) 
37

>  <CG3:LigDesolv>  (637) 
3.838693

>  <CG3:Clash>  (637) 
0.526033

>  <Binding Affinity Score>  (637) 
-28.3

>  <CG4:HB>  (637) 
-2.686748

>  <FredScore>  (637) 
-9.21364

>  <CG3:Steric>  (637) 
-9.010136

>  <CG3:LigDesolvHB>  (637) 
-3.609913

>  <ID>  (637) 
16

>  <Unaligned Pharm. Score>  (637) 
37.67

>  <CG3:ProDesolv>  (637) 
1.728431

>  <IC50>  (637) 
2021

>  <COVALENT_DIST>  (637) 
7.88

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7269   20.2594   -7.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   19.0911   -7.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   18.2087   -6.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   16.8164   -5.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   16.2028   -4.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   14.8212   -4.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   14.4344   -4.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   15.3744   -3.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   14.9436   -3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   13.6778   -3.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   12.7927   -3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   11.4305   -3.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   10.8444   -4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   11.8459   -4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   13.0850   -4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   11.6922   -4.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    9.7682   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   10.9344   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   15.7214   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   14.1047   -4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   16.2912   -4.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   17.6061   -5.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   18.6776   -5.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   18.9903   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   19.5639   -5.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   18.1193   -4.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   19.0172   -4.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   17.3570   -4.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   18.3521   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   17.3870   -6.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   15.4554   -5.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   16.1712   -3.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   16.7391   -3.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   16.2555   -6.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   16.7382   -5.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   18.5756   -7.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   19.4228   -8.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   20.4706   -7.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   19.1041   -8.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   17.5241   -8.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (638) 
38

>  <CG3:LigDesolv>  (638) 
3.072591

>  <CG3:Clash>  (638) 
0.478974

>  <Binding Affinity Score>  (638) 
-21.38

>  <CG4:HB>  (638) 
-2.249855

>  <FredScore>  (638) 
-9.204387

>  <CG3:Steric>  (638) 
-9.351427

>  <CG3:LigDesolvHB>  (638) 
-3.061284

>  <ID>  (638) 
16

>  <Unaligned Pharm. Score>  (638) 
-1.0

>  <CG3:ProDesolv>  (638) 
1.906614

>  <IC50>  (638) 
2021

>  <COVALENT_DIST>  (638) 
3.08

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0990   17.2937   -8.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   17.7609   -7.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   17.1513   -6.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   15.8529   -6.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   15.9839   -5.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   14.6670   -4.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   14.4425   -4.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   15.4891   -4.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   15.2157   -3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   14.0180   -3.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   13.0211   -3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   11.6892   -3.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   10.9611   -3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   11.8394   -4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   13.1483   -3.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   11.5595   -4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    9.8841   -3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   11.3033   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   16.0758   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   13.8727   -4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   16.6757   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   18.0137   -4.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   17.8203   -5.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   18.7816   -5.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   17.1825   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   19.0975   -4.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   20.0341   -4.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   19.2366   -3.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   18.7986   -5.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   18.3552   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   16.0231   -3.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   16.8340   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   16.5591   -5.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   15.1702   -5.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   15.4342   -6.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   19.0610   -7.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   20.1246   -8.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   20.0271   -8.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   21.1056   -8.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   19.1186   -7.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (639) 
39

>  <CG3:LigDesolv>  (639) 
3.783751

>  <CG3:Clash>  (639) 
0.423811

>  <Binding Affinity Score>  (639) 
-12.16

>  <CG4:HB>  (639) 
-2.109051

>  <FredScore>  (639) 
-9.184607

>  <CG3:Steric>  (639) 
-9.790466

>  <CG3:LigDesolvHB>  (639) 
-3.078725

>  <ID>  (639) 
16

>  <Unaligned Pharm. Score>  (639) 
-1.0

>  <CG3:ProDesolv>  (639) 
1.586074

>  <IC50>  (639) 
2021

>  <COVALENT_DIST>  (639) 
4.93

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.6623   17.7777   -8.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   18.3759   -7.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   17.8851   -6.8980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   16.5595   -6.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   16.5483   -4.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   15.2391   -4.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   14.7916   -3.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   15.6778   -3.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   15.1888   -2.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   13.9102   -2.9796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   13.0803   -3.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   11.7217   -3.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   11.1993   -4.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960   12.2389   -4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   13.4355   -3.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   12.1376   -4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   10.1359   -4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   11.1871   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   15.9244   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   14.6235   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   16.9403   -4.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   17.7072   -5.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   18.6110   -6.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   19.4517   -5.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   19.0541   -7.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920   18.5085   -5.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859   19.0029   -6.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   17.8407   -5.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   19.2574   -4.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   16.9688   -6.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   16.0291   -4.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   17.5374   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   17.2644   -4.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   15.8537   -6.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   16.2430   -6.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   19.7174   -8.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   20.7860   -7.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   20.6632   -6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   21.7955   -8.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   19.7993   -9.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (640) 
40

>  <CG3:LigDesolv>  (640) 
4.043837

>  <CG3:Clash>  (640) 
0.493807

>  <Binding Affinity Score>  (640) 
-22.33

>  <CG4:HB>  (640) 
-2.439714

>  <FredScore>  (640) 
-9.062073

>  <CG3:Steric>  (640) 
-10.168372

>  <CG3:LigDesolvHB>  (640) 
-3.224864

>  <ID>  (640) 
16

>  <Unaligned Pharm. Score>  (640) 
-1.0

>  <CG3:ProDesolv>  (640) 
2.233233

>  <IC50>  (640) 
2021

>  <COVALENT_DIST>  (640) 
1.74

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4456   20.4339   -6.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   19.2487   -6.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   18.7820   -5.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   17.3620   -5.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   17.1660   -4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   15.7527   -4.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   15.2515   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   16.1023   -3.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   15.5613   -3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   14.2604   -3.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   13.4676   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   12.0992   -3.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   11.6240   -3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   12.7040   -4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   13.8774   -3.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   12.6446   -4.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   10.5612   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   11.5283   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   16.2696   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   15.1019   -4.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   17.8837   -3.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   19.2426   -3.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   19.7505   -4.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   19.9883   -5.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   20.6718   -4.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   20.2771   -2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   21.2111   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   19.9118   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   20.4514   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   19.1052   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   17.2514   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   18.0214   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   17.5609   -5.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   16.9058   -4.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   16.8406   -6.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   18.2390   -7.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0172   17.7224   -6.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104   18.0434   -5.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   16.9784   -7.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   17.9440   -8.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (641) 
41

>  <CG3:LigDesolv>  (641) 
2.918345

>  <CG3:Clash>  (641) 
0.459739

>  <Binding Affinity Score>  (641) 
-25.13

>  <CG4:HB>  (641) 
-2.545848

>  <FredScore>  (641) 
-9.036879

>  <CG3:Steric>  (641) 
-8.480826

>  <CG3:LigDesolvHB>  (641) 
-3.297836

>  <ID>  (641) 
16

>  <Unaligned Pharm. Score>  (641) 
-1.0

>  <CG3:ProDesolv>  (641) 
1.909548

>  <IC50>  (641) 
2021

>  <COVALENT_DIST>  (641) 
6.47

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0146   19.8148   -7.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   18.7229   -7.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   18.5483   -5.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   17.2617   -5.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   17.2326   -4.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   16.0201   -3.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   15.4694   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   16.2736   -3.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   15.6853   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   14.3766   -3.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   13.6315   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   12.2690   -3.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   11.8481   -3.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   12.9572   -3.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   14.0928   -3.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   12.9416   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   10.7982   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   11.6674   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   16.3571   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   15.5565   -3.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   18.4500   -3.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   19.7718   -4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   19.7304   -4.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   20.6509   -5.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   19.6778   -4.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   20.1052   -5.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   21.0617   -6.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   20.1621   -5.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   19.3306   -6.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   20.5760   -3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   18.3886   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   18.4494   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   17.2096   -5.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   17.1486   -4.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   16.4228   -5.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   17.5158   -7.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   17.5401   -8.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   18.4357   -8.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659   16.6851   -9.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   16.6416   -7.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (642) 
42

>  <CG3:LigDesolv>  (642) 
3.406143

>  <CG3:Clash>  (642) 
0.427794

>  <Binding Affinity Score>  (642) 
-25.11

>  <CG4:HB>  (642) 
-2.625701

>  <FredScore>  (642) 
-8.950661

>  <CG3:Steric>  (642) 
-8.89607

>  <CG3:LigDesolvHB>  (642) 
-3.495683

>  <ID>  (642) 
16

>  <Unaligned Pharm. Score>  (642) 
37.17

>  <CG3:ProDesolv>  (642) 
2.232857

>  <IC50>  (642) 
2021

>  <COVALENT_DIST>  (642) 
5.99

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9739   20.3026   -7.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   19.1210   -7.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   18.6791   -6.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   17.2625   -6.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   17.0650   -5.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   15.6602   -5.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   15.1561   -4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   15.9957   -4.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   15.4524   -3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   14.1589   -3.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   13.3771   -3.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   12.0182   -3.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   11.5528   -3.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   12.6294   -4.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   13.7906   -4.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   12.5757   -4.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   10.4985   -3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   11.4473   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   16.1516   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   15.0179   -5.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   17.8797   -4.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   19.2625   -4.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   19.6713   -5.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   19.8324   -6.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   20.6158   -5.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   20.3240   -3.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   21.2790   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   20.0314   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   20.4239   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   19.2028   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   17.3272   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   17.9977   -3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   17.3765   -5.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   16.8856   -5.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   16.6689   -7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   18.0886   -7.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569   17.6599   -7.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   18.0674   -6.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   16.9047   -7.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   17.7062   -8.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (643) 
43

>  <CG3:LigDesolv>  (643) 
3.198753

>  <CG3:Clash>  (643) 
0.420696

>  <Binding Affinity Score>  (643) 
-22.07

>  <CG4:HB>  (643) 
-2.476845

>  <FredScore>  (643) 
-8.890049

>  <CG3:Steric>  (643) 
-9.117437

>  <CG3:LigDesolvHB>  (643) 
-3.049916

>  <ID>  (643) 
16

>  <Unaligned Pharm. Score>  (643) 
38.04

>  <CG3:ProDesolv>  (643) 
2.1347

>  <IC50>  (643) 
2021

>  <COVALENT_DIST>  (643) 
6.15

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3934   21.1914   -6.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   20.0916   -6.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   18.8768   -6.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   17.5482   -6.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   16.5833   -5.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   15.2542   -5.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   14.8534   -4.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   15.7598   -4.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   15.3167   -3.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   14.0675   -3.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   13.2156   -3.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   11.8771   -3.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   11.3223   -3.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   12.3198   -4.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   13.5241   -4.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   12.1862   -5.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   10.2684   -3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   11.3765   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   16.0675   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   14.5874   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   16.5484   -5.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   17.9547   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   18.8762   -6.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   19.8917   -6.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   18.5276   -7.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   18.5469   -4.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   19.5247   -4.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   17.8899   -4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   18.6504   -4.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   17.8681   -6.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   16.0893   -6.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   15.9180   -5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   16.8961   -4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   17.1913   -7.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   17.5995   -5.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   20.0639   -5.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   19.9489   -4.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   19.8777   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   19.9229   -3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   20.1377   -6.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (644) 
44

>  <CG3:LigDesolv>  (644) 
3.048906

>  <CG3:Clash>  (644) 
0.364824

>  <Binding Affinity Score>  (644) 
-25.9

>  <CG4:HB>  (644) 
-2.334057

>  <FredScore>  (644) 
-8.681676

>  <CG3:Steric>  (644) 
-9.283466

>  <CG3:LigDesolvHB>  (644) 
-2.805999

>  <ID>  (644) 
16

>  <Unaligned Pharm. Score>  (644) 
37.51

>  <CG3:ProDesolv>  (644) 
2.328115

>  <IC50>  (644) 
2021

>  <COVALENT_DIST>  (644) 
3.88

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5246   19.3464   -5.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   19.3290   -5.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   18.1731   -5.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   16.8671   -5.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   15.8514   -4.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   14.5841   -4.9578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   14.3279   -4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   15.3380   -4.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   15.0345   -3.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   13.8381   -3.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   12.8782   -3.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   11.5574   -3.2799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   10.8692   -3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   11.7622   -4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   13.0389   -4.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   11.5129   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    9.8067   -3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   11.1531   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   15.8658   -3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   13.8499   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   15.6588   -4.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   16.8254   -5.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   18.1670   -5.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   18.4501   -4.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   18.9608   -5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122   16.8630   -5.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   17.6634   -5.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   15.9135   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   17.0391   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   16.6460   -6.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   14.7356   -5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   15.5119   -3.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   16.2047   -3.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   16.5517   -6.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   16.9338   -5.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   20.6239   -5.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   21.6568   -5.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   21.5396   -4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   22.6314   -4.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   20.7016   -5.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (645) 
45

>  <CG3:LigDesolv>  (645) 
3.765227

>  <CG3:Clash>  (645) 
0.439248

>  <Binding Affinity Score>  (645) 
-16.52

>  <CG4:HB>  (645) 
-2.204181

>  <FredScore>  (645) 
-8.515028

>  <CG3:Steric>  (645) 
-8.555348

>  <CG3:LigDesolvHB>  (645) 
-3.45457

>  <ID>  (645) 
16

>  <Unaligned Pharm. Score>  (645) 
-1.0

>  <CG3:ProDesolv>  (645) 
1.494597

>  <IC50>  (645) 
2021

>  <COVALENT_DIST>  (645) 
3.22

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9394   20.0990   -6.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   18.8922   -6.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779   17.9340   -5.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   16.6639   -5.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   16.5234   -4.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   15.2018   -5.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   14.7726   -4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   15.6666   -4.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   15.1957   -3.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   13.9289   -3.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   13.0905   -3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   11.7400   -3.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   11.2051   -3.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   12.2278   -4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   13.4273   -4.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   12.1139   -4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   10.1457   -3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   11.2189   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   15.9372   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   14.5624   -5.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   16.7485   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   18.0702   -3.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   18.1597   -4.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   19.1233   -3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   17.3840   -3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   19.2853   -3.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   20.1954   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   19.2113   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   19.3201   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   18.0745   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   15.9266   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   16.7277   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   17.2522   -5.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   15.8626   -5.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   16.5800   -6.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   18.4326   -7.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   19.1133   -8.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993   19.9885   -8.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597   18.8248   -9.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   17.5550   -8.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (646) 
46

>  <CG3:LigDesolv>  (646) 
3.139082

>  <CG3:Clash>  (646) 
0.612635

>  <Binding Affinity Score>  (646) 
-26.18

>  <CG4:HB>  (646) 
-2.397453

>  <FredScore>  (646) 
-8.46232

>  <CG3:Steric>  (646) 
-8.516722

>  <CG3:LigDesolvHB>  (646) 
-3.171841

>  <ID>  (646) 
16

>  <Unaligned Pharm. Score>  (646) 
-1.0

>  <CG3:ProDesolv>  (646) 
1.871977

>  <IC50>  (646) 
2021

>  <COVALENT_DIST>  (646) 
5.17

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7147   19.0275   -8.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   19.1164   -7.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   18.1417   -6.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   16.8293   -6.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   16.6572   -5.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   15.2464   -4.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   14.7642   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   15.6314   -3.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   15.1088   -3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   13.8123   -3.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   13.0027   -3.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   11.6336   -3.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   11.1388   -4.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   12.2066   -4.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   13.3927   -4.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   12.1308   -5.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   10.0723   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   11.0749   -3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   15.8299   -3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   14.5834   -5.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   17.2374   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   17.4621   -3.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   18.3891   -4.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   19.4409   -4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   18.2318   -4.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   18.0326   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   18.1588   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   17.3517   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   18.9973   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   16.5008   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   16.5400   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   18.1768   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   17.1550   -5.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   16.0779   -6.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   16.6935   -7.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   20.3313   -6.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   21.5175   -6.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   21.5790   -6.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   22.4450   -6.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   20.2294   -6.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (647) 
47

>  <CG3:LigDesolv>  (647) 
3.849328

>  <CG3:Clash>  (647) 
0.502349

>  <Binding Affinity Score>  (647) 
-22.2

>  <CG4:HB>  (647) 
-2.506216

>  <FredScore>  (647) 
-8.3918

>  <CG3:Steric>  (647) 
-8.929333

>  <CG3:LigDesolvHB>  (647) 
-3.25598

>  <ID>  (647) 
16

>  <Unaligned Pharm. Score>  (647) 
-1.0

>  <CG3:ProDesolv>  (647) 
1.948051

>  <IC50>  (647) 
2021

>  <COVALENT_DIST>  (647) 
3.61

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3494   18.9892   -7.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   19.8675   -7.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   19.7375   -5.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   18.4731   -5.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   18.0986   -4.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   16.8343   -3.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   16.0099   -3.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   16.5487   -3.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   15.6993   -3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   14.3549   -3.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   13.8809   -3.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   12.5599   -3.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   12.4447   -3.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   13.7107   -3.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   14.6277   -3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   13.9404   -3.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   11.4738   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   11.7895   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   16.1623   -3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   16.5443   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   19.1762   -3.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   20.5519   -3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   20.7958   -5.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   20.9247   -6.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   21.7341   -5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   21.6654   -3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   22.6245   -3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   21.4895   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   21.6816   -4.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   20.5779   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   18.8714   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   19.2554   -3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   17.9531   -5.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   18.6183   -4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   17.6547   -5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   21.1540   -7.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   21.1573   -9.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   20.2269   -9.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   22.0692   -9.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   22.0610   -7.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (648) 
48

>  <CG3:LigDesolv>  (648) 
3.816652

>  <CG3:Clash>  (648) 
0.339697

>  <Binding Affinity Score>  (648) 
-20.31

>  <CG4:HB>  (648) 
-2.503031

>  <FredScore>  (648) 
-8.376304

>  <CG3:Steric>  (648) 
-9.239688

>  <CG3:LigDesolvHB>  (648) 
-3.110218

>  <ID>  (648) 
16

>  <Unaligned Pharm. Score>  (648) 
36.99

>  <CG3:ProDesolv>  (648) 
2.320284

>  <IC50>  (648) 
2021

>  <COVALENT_DIST>  (648) 
2.04

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2376   17.7830   -4.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   17.3270   -5.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   17.9446   -5.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   17.4596   -6.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   17.3265   -5.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   16.2406   -4.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   15.5931   -4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   16.2650   -4.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   15.5862   -3.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   14.3005   -3.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   13.6884   -3.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   12.3821   -3.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   12.0993   -3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   13.2409   -3.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   14.2538   -3.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   13.3266   -4.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   11.1122   -3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   11.7285   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   16.1528   -3.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   15.9460   -4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   18.6319   -5.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   19.1589   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   19.2304   -4.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   20.0348   -5.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   19.4459   -4.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   20.5275   -3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   20.8697   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   20.4538   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   21.2418   -4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   18.4745   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   18.4623   -4.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   19.3988   -5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   17.0852   -6.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   16.4875   -6.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   18.1234   -7.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   16.0296   -5.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678   15.9224   -6.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165   16.7789   -6.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   14.9960   -7.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   15.1982   -5.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (649) 
49

>  <CG3:LigDesolv>  (649) 
4.429805

>  <CG3:Clash>  (649) 
0.531818

>  <Binding Affinity Score>  (649) 
-22.41

>  <CG4:HB>  (649) 
-2.635989

>  <FredScore>  (649) 
-7.821717

>  <CG3:Steric>  (649) 
-8.146471

>  <CG3:LigDesolvHB>  (649) 
-3.71113

>  <ID>  (649) 
16

>  <Unaligned Pharm. Score>  (649) 
37.48

>  <CG3:ProDesolv>  (649) 
1.71025

>  <IC50>  (649) 
2021

>  <COVALENT_DIST>  (649) 
7.85

$$$$
16
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2790   22.2504   -6.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   21.0611   -6.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   20.5592   -5.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   19.1514   -4.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   18.6767   -4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   17.3448   -3.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   16.4669   -3.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   16.9481   -3.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   16.0479   -2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   14.7018   -2.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   14.2863   -3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   12.9796   -3.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   12.9285   -3.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   14.2218   -3.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   15.0894   -3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   14.5017   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   11.9781   -3.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   12.1773   -3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   16.4655   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   17.0468   -3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   19.6192   -3.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   21.0819   -3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   21.4894   -4.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   22.5146   -4.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   21.4788   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   21.3322   -4.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   22.3831   -4.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   21.0675   -4.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   20.7254   -5.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   21.7114   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   19.5579   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   19.3053   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   18.6183   -5.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   19.0929   -4.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   18.4964   -5.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   20.1033   -7.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   20.5193   -8.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   21.5456   -8.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   19.8628   -9.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   19.0879   -7.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (650) 
50

>  <CG3:LigDesolv>  (650) 
3.721326

>  <CG3:Clash>  (650) 
0.371567

>  <Binding Affinity Score>  (650) 
-16.89

>  <CG4:HB>  (650) 
-2.428262

>  <FredScore>  (650) 
-7.778921

>  <CG3:Steric>  (650) 
-8.993917

>  <CG3:LigDesolvHB>  (650) 
-3.465139

>  <ID>  (650) 
16

>  <Unaligned Pharm. Score>  (650) 
35.66

>  <CG3:ProDesolv>  (650) 
3.015504

>  <IC50>  (650) 
2021

>  <COVALENT_DIST>  (650) 
2.35

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5164   19.9261   -5.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   18.8138   -4.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   18.4673   -4.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   17.1546   -4.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   17.0040   -4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   15.6150   -4.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   15.1954   -4.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   16.1093   -3.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   15.6472   -3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   14.3721   -3.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   13.5140   -3.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   12.1509   -3.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   11.5970   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   12.6203   -3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   13.8398   -3.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   12.4936   -4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   10.5254   -3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   11.6338   -3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   16.4046   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   14.9154   -4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   17.4919   -5.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   18.9660   -6.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   19.4744   -5.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   20.3482   -5.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   19.8135   -4.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   19.1742   -7.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   20.2279   -7.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   18.8533   -8.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   18.5919   -7.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   19.5834   -6.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   17.3796   -6.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   16.8686   -6.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   17.6002   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   16.9611   -3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   16.3986   -4.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   17.7632   -4.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2721   17.7953   -5.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182   18.5828   -5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344   17.0527   -4.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   16.9945   -3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (651) 
1

>  <CG3:LigDesolv>  (651) 
3.155177

>  <CG3:Clash>  (651) 
0.351622

>  <Binding Affinity Score>  (651) 
-26.66

>  <CG4:HB>  (651) 
-2.478185

>  <FredScore>  (651) 
-11.993057

>  <CG3:Steric>  (651) 
-11.431124

>  <CG3:LigDesolvHB>  (651) 
-3.25357

>  <ID>  (651) 
17

>  <Unaligned Pharm. Score>  (651) 
37.46

>  <CG3:ProDesolv>  (651) 
1.663022

>  <IC50>  (651) 
10001

>  <COVALENT_DIST>  (651) 
8.12

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7924   19.7446   -5.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   18.6324   -4.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   18.2859   -4.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   16.9731   -4.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   16.8226   -4.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   15.4336   -4.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   15.0140   -3.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   15.9278   -3.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   15.4658   -3.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   14.1907   -3.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   13.3326   -3.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   11.9695   -3.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   11.4155   -3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   12.4388   -3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   13.6583   -3.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   12.3122   -4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   10.3439   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   11.4524   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   16.2232   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   14.7340   -4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   17.3105   -5.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   18.7846   -6.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   19.2929   -5.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   20.1668   -5.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   19.6320   -4.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   18.9927   -7.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   20.0464   -7.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   18.6718   -8.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   18.4104   -7.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   19.4019   -5.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   17.1982   -5.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   16.6871   -6.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   17.4188   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   16.7796   -3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   16.2171   -4.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437   17.5817   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5481   17.6139   -4.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   18.4014   -5.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3104   16.8712   -4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   16.8130   -3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (652) 
2

>  <CG3:LigDesolv>  (652) 
3.165948

>  <CG3:Clash>  (652) 
0.379572

>  <Binding Affinity Score>  (652) 
-23.64

>  <CG4:HB>  (652) 
-2.414749

>  <FredScore>  (652) 
-11.895166

>  <CG3:Steric>  (652) 
-11.107702

>  <CG3:LigDesolvHB>  (652) 
-3.435963

>  <ID>  (652) 
17

>  <Unaligned Pharm. Score>  (652) 
37.56

>  <CG3:ProDesolv>  (652) 
1.517728

>  <IC50>  (652) 
10001

>  <COVALENT_DIST>  (652) 
8.44

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5232   17.1853   -6.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   17.5203   -5.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   17.7464   -5.7303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   18.1497   -4.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   17.7616   -4.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   16.3149   -4.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   15.6595   -3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   16.3764   -3.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   15.6880   -3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   14.3530   -3.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   13.6979   -3.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   12.3363   -3.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   12.0211   -4.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   13.1982   -4.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   14.2667   -3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   13.2708   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   10.9888   -4.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   11.6676   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   16.2915   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   15.7600   -4.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   18.3015   -5.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   18.5132   -6.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   17.5777   -6.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   16.5270   -6.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   17.7393   -7.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   18.3626   -8.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   18.5617   -9.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   19.0673   -8.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   17.3497   -8.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   19.5598   -6.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   19.2595   -5.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   17.6075   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   18.1750   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   19.2368   -4.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   17.6697   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   17.7117   -4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511   16.9821   -4.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   16.2629   -5.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   17.0776   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   18.4389   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (653) 
3

>  <CG3:LigDesolv>  (653) 
3.380359

>  <CG3:Clash>  (653) 
0.230028

>  <Binding Affinity Score>  (653) 
-24.22

>  <CG4:HB>  (653) 
-2.201532

>  <FredScore>  (653) 
-11.524187

>  <CG3:Steric>  (653) 
-11.564898

>  <CG3:LigDesolvHB>  (653) 
-2.963431

>  <ID>  (653) 
17

>  <Unaligned Pharm. Score>  (653) 
38.04

>  <CG3:ProDesolv>  (653) 
1.595287

>  <IC50>  (653) 
10001

>  <COVALENT_DIST>  (653) 
8.18

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9355   16.9943   -6.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   17.3293   -5.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   17.5554   -5.7303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   17.9588   -4.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   17.5706   -4.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   16.1239   -4.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   15.4685   -3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   16.1854   -3.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   15.4971   -3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   14.1620   -3.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   13.5069   -3.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   12.1453   -3.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   11.8301   -4.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   13.0072   -4.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   14.0757   -3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   13.0798   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   10.7978   -4.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   11.4766   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   16.1005   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   15.5690   -4.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   18.1105   -5.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   18.3223   -6.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   17.3867   -6.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   16.3361   -6.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   17.5483   -7.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   18.1716   -8.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   18.3707   -9.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   18.8764   -8.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   17.1587   -8.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   19.3688   -6.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   19.0685   -5.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   17.4165   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   17.9840   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   19.0458   -4.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   17.4788   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   17.5207   -4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   16.7911   -4.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580   16.0720   -5.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8960   16.8866   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   18.2479   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (654) 
4

>  <CG3:LigDesolv>  (654) 
3.44645

>  <CG3:Clash>  (654) 
0.364826

>  <Binding Affinity Score>  (654) 
-29.37

>  <CG4:HB>  (654) 
-2.66035

>  <FredScore>  (654) 
-11.268938

>  <CG3:Steric>  (654) 
-11.008311

>  <CG3:LigDesolvHB>  (654) 
-3.361661

>  <ID>  (654) 
17

>  <Unaligned Pharm. Score>  (654) 
37.84

>  <CG3:ProDesolv>  (654) 
1.950107

>  <IC50>  (654) 
10001

>  <COVALENT_DIST>  (654) 
7.89

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6200   17.6822   -6.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   17.8255   -5.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   18.5351   -5.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   18.7137   -4.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   18.1895   -4.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   16.7412   -4.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   15.9776   -3.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   16.5871   -3.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   15.7956   -3.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   14.4488   -3.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   13.9032   -3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   12.5607   -3.5074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   12.3683   -3.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   13.6059   -4.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   14.5851   -3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   13.7764   -4.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   11.3695   -4.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   11.8259   -3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   16.3145   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   16.2657   -4.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   18.7208   -5.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   18.6463   -6.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   19.1679   -6.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   18.9484   -7.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   20.2580   -6.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   17.2465   -7.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   17.2580   -8.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   16.9264   -7.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   16.5423   -6.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   19.3276   -7.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   19.7767   -5.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   18.1636   -5.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   18.5299   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   19.7649   -3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   18.1690   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   17.1951   -4.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274   15.8714   -4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   15.2760   -5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   15.3512   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   17.8224   -3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (655) 
5

>  <CG3:LigDesolv>  (655) 
3.186799

>  <CG3:Clash>  (655) 
0.364947

>  <Binding Affinity Score>  (655) 
-28.0

>  <CG4:HB>  (655) 
-2.552486

>  <FredScore>  (655) 
-10.796436

>  <CG3:Steric>  (655) 
-10.075389

>  <CG3:LigDesolvHB>  (655) 
-3.36208

>  <ID>  (655) 
17

>  <Unaligned Pharm. Score>  (655) 
-1.0

>  <CG3:ProDesolv>  (655) 
1.641774

>  <IC50>  (655) 
10001

>  <COVALENT_DIST>  (655) 
7.83

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1072   16.4517   -6.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   16.6316   -5.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   17.4511   -5.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   17.6783   -3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   17.2997   -4.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   15.8588   -4.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   15.2006   -3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   15.9135   -3.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   15.2225   -3.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   13.8883   -3.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   13.2371   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   11.8773   -3.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   11.5661   -3.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   12.7442   -4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   13.8090   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   12.8197   -4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   10.5357   -4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   11.2071   -3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   15.8228   -2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   15.3067   -4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   17.9207   -5.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   17.7884   -6.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   18.1635   -6.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   17.8979   -7.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   19.2476   -6.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   16.4055   -7.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   16.3778   -8.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   16.1909   -7.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   15.6472   -6.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   18.5270   -7.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   18.9990   -5.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   17.4629   -5.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   17.6778   -3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   18.7224   -3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   17.0674   -3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   15.9231   -4.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   14.5891   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512   14.0422   -5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   14.0129   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   16.5036   -3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (656) 
6

>  <CG3:LigDesolv>  (656) 
3.537868

>  <CG3:Clash>  (656) 
0.393787

>  <Binding Affinity Score>  (656) 
-27.16

>  <CG4:HB>  (656) 
-2.553653

>  <FredScore>  (656) 
-10.731326

>  <CG3:Steric>  (656) 
-10.688492

>  <CG3:LigDesolvHB>  (656) 
-3.013114

>  <ID>  (656) 
17

>  <Unaligned Pharm. Score>  (656) 
-1.0

>  <CG3:ProDesolv>  (656) 
1.592277

>  <IC50>  (656) 
10001

>  <COVALENT_DIST>  (656) 
8.96

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.8163   21.2597   -5.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   20.0767   -5.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   19.5232   -5.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   18.1231   -4.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   17.7526   -4.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   16.3153   -4.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   15.6835   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   16.4217   -3.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   15.7559   -3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   14.4253   -2.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   13.7482   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   12.3847   -3.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   12.0443   -3.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   13.2071   -4.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   14.2927   -3.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   13.2591   -4.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   11.0066   -4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   11.7308   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   16.3761   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   15.7447   -4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   18.2599   -5.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   19.7887   -5.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   20.3815   -5.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   21.3520   -5.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   20.5766   -4.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   20.1640   -7.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   21.2473   -7.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   19.7758   -8.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   19.7403   -7.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   20.2476   -5.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   17.9896   -5.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   17.7689   -6.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   18.2125   -3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   17.9020   -3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   17.5005   -5.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   19.1703   -5.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   19.4253   -6.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   20.2855   -6.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   18.7972   -6.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574   18.3229   -4.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (657) 
7

>  <CG3:LigDesolv>  (657) 
3.037895

>  <CG3:Clash>  (657) 
0.327377

>  <Binding Affinity Score>  (657) 
-25.28

>  <CG4:HB>  (657) 
-2.667933

>  <FredScore>  (657) 
-10.521605

>  <CG3:Steric>  (657) 
-10.310167

>  <CG3:LigDesolvHB>  (657) 
-3.38345

>  <ID>  (657) 
17

>  <Unaligned Pharm. Score>  (657) 
37.17

>  <CG3:ProDesolv>  (657) 
2.474674

>  <IC50>  (657) 
10001

>  <COVALENT_DIST>  (657) 
5.94

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0753   20.3752   -4.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   20.2052   -5.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   19.0436   -5.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   17.8535   -4.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   16.5801   -5.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   15.4212   -4.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   14.9930   -4.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   15.8934   -4.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   15.4233   -3.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   14.1519   -3.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   13.3073   -3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   11.9510   -3.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   11.4107   -3.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   12.4358   -3.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   13.6424   -3.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   12.3188   -4.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   10.3462   -3.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   11.4296   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   16.1700   -3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   14.8990   -4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   16.4658   -5.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   17.7274   -6.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   18.9788   -5.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   18.9761   -5.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   19.8768   -6.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   17.6431   -7.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   18.5339   -7.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   16.7648   -8.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   17.5695   -6.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   17.8004   -7.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   15.5852   -6.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597   16.3239   -5.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   16.5959   -6.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   17.9218   -4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   17.8250   -3.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   21.3124   -6.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   22.4925   -5.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   22.6278   -4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   23.3428   -6.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   21.1386   -7.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (658) 
8

>  <CG3:LigDesolv>  (658) 
3.047967

>  <CG3:Clash>  (658) 
0.227981

>  <Binding Affinity Score>  (658) 
-19.03

>  <CG4:HB>  (658) 
-2.484496

>  <FredScore>  (658) 
-10.494092

>  <CG3:Steric>  (658) 
-9.948709

>  <CG3:LigDesolvHB>  (658) 
-3.474082

>  <ID>  (658) 
17

>  <Unaligned Pharm. Score>  (658) 
-1.0

>  <CG3:ProDesolv>  (658) 
2.137248

>  <IC50>  (658) 
10001

>  <COVALENT_DIST>  (658) 
2.48

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.6714   21.7443   -5.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   20.5558   -5.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   19.9254   -5.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   18.5215   -4.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   18.0549   -4.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   16.6143   -4.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   15.9187   -4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   16.5934   -3.6938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   15.8669   -3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   14.5296   -3.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   13.9174   -3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   12.5655   -3.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   12.2977   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   13.4959   -4.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   14.5285   -3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   13.6056   -4.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   11.2800   -3.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   11.8728   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   16.4371   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   16.0908   -4.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   18.4881   -5.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   20.0191   -6.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   20.7019   -5.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   21.6839   -5.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   20.8910   -4.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   20.3771   -7.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   21.4582   -7.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   19.9232   -8.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   20.0090   -7.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   20.4193   -5.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   18.1487   -5.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   18.0074   -6.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   18.5022   -3.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   18.3509   -3.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   17.9205   -5.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   19.7304   -5.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   20.0400   -6.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642   20.8850   -6.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   19.4722   -6.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   18.8958   -4.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (659) 
9

>  <CG3:LigDesolv>  (659) 
3.099714

>  <CG3:Clash>  (659) 
0.242892

>  <Binding Affinity Score>  (659) 
-24.32

>  <CG4:HB>  (659) 
-2.547406

>  <FredScore>  (659) 
-10.461854

>  <CG3:Steric>  (659) 
-10.363236

>  <CG3:LigDesolvHB>  (659) 
-3.395975

>  <ID>  (659) 
17

>  <Unaligned Pharm. Score>  (659) 
37.46

>  <CG3:ProDesolv>  (659) 
2.502158

>  <IC50>  (659) 
10001

>  <COVALENT_DIST>  (659) 
5.69

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2117   16.4533   -6.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   16.6332   -5.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   17.4527   -5.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   17.6799   -4.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   17.3013   -4.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   15.8604   -4.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   15.2022   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   15.9151   -3.5972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   15.2241   -3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   13.8898   -3.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   13.2387   -3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   11.8788   -3.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   11.5677   -4.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   12.7457   -4.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   13.8106   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   12.8213   -4.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   10.5373   -4.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   11.2087   -3.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   15.8244   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   15.3083   -4.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   17.9223   -5.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   17.7900   -6.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   18.1651   -6.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   17.8995   -7.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   19.2492   -6.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   16.4071   -7.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   16.3794   -8.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   16.1925   -7.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   15.6488   -6.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   18.5286   -7.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   19.0006   -5.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   17.4645   -5.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   17.6794   -3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   18.7240   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   17.0690   -3.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   15.9247   -4.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098   14.5907   -4.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   14.0438   -5.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892   14.0145   -3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141   16.5052   -3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (660) 
10

>  <CG3:LigDesolv>  (660) 
3.571573

>  <CG3:Clash>  (660) 
0.356949

>  <Binding Affinity Score>  (660) 
-26.54

>  <CG4:HB>  (660) 
-2.445602

>  <FredScore>  (660) 
-10.435716

>  <CG3:Steric>  (660) 
-10.723752

>  <CG3:LigDesolvHB>  (660) 
-2.787137

>  <ID>  (660) 
17

>  <Unaligned Pharm. Score>  (660) 
38.14

>  <CG3:ProDesolv>  (660) 
1.592253

>  <IC50>  (660) 
10001

>  <COVALENT_DIST>  (660) 
8.94

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2344   20.1722   -4.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   20.0436   -4.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   18.8580   -5.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   17.5839   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   16.4291   -5.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   15.1766   -4.7473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   14.7309   -4.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   15.6270   -3.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   15.1397   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   13.8543   -3.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   13.0148   -3.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   11.6474   -3.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   11.1168   -4.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   12.1595   -4.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   13.3670   -4.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   12.0534   -4.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   10.0458   -4.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   11.1127   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   15.8833   -3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   14.5986   -4.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   16.3700   -6.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   17.7198   -7.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   18.8488   -5.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   18.7242   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   19.8135   -6.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   17.6830   -7.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   18.6389   -8.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746   16.8943   -8.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   17.4890   -7.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   17.9168   -7.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   15.5820   -7.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   16.1111   -5.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   16.5651   -6.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   17.6248   -3.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   17.4276   -3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   21.2324   -5.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   22.3203   -5.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   22.3230   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   23.2234   -5.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   21.1912   -6.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (661) 
11

>  <CG3:LigDesolv>  (661) 
2.979604

>  <CG3:Clash>  (661) 
0.257644

>  <Binding Affinity Score>  (661) 
-18.76

>  <CG4:HB>  (661) 
-2.385164

>  <FredScore>  (661) 
-10.379592

>  <CG3:Steric>  (661) 
-10.202197

>  <CG3:LigDesolvHB>  (661) 
-3.153662

>  <ID>  (661) 
17

>  <Unaligned Pharm. Score>  (661) 
-1.0

>  <CG3:ProDesolv>  (661) 
2.124182

>  <IC50>  (661) 
10001

>  <COVALENT_DIST>  (661) 
2.98

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7530   15.7792   -6.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591   16.2643   -5.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   16.6549   -5.6981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   17.2374   -4.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   17.0257   -4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   15.6127   -4.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   15.1326   -3.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   16.0007   -3.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   15.4804   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   14.1855   -3.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   13.3748   -3.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   12.0068   -3.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   11.5104   -3.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   12.5760   -4.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   13.7625   -3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   12.4987   -4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   10.4445   -3.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   11.4499   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   16.2022   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   14.9465   -4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   17.5448   -5.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   17.5481   -7.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   16.4825   -6.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   15.4782   -6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   16.4976   -7.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   17.3848   -8.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   17.4364   -9.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   18.1782   -8.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   16.4214   -8.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   18.5427   -7.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   18.5724   -5.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   16.9313   -6.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   17.5644   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   18.3182   -4.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   16.7690   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   16.4627   -4.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   15.6265   -4.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618   14.8175   -4.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   15.7211   -3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   17.2812   -3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (662) 
12

>  <CG3:LigDesolv>  (662) 
3.596553

>  <CG3:Clash>  (662) 
0.46412

>  <Binding Affinity Score>  (662) 
-30.29

>  <CG4:HB>  (662) 
-2.546311

>  <FredScore>  (662) 
-10.265733

>  <CG3:Steric>  (662) 
-10.036195

>  <CG3:LigDesolvHB>  (662) 
-3.468522

>  <ID>  (662) 
17

>  <Unaligned Pharm. Score>  (662) 
-1.0

>  <CG3:ProDesolv>  (662) 
1.724621

>  <IC50>  (662) 
10001

>  <COVALENT_DIST>  (662) 
9.15

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3657   20.3803   -4.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   20.2722   -5.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   19.1438   -4.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   17.9214   -4.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   16.6737   -4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   15.4874   -4.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   14.9940   -3.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   15.8445   -3.7872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   15.3117   -3.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   14.0194   -3.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   13.2265   -3.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   11.8657   -3.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   11.3879   -3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   12.4582   -3.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   13.6285   -3.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   12.3946   -3.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   10.3301   -3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   11.3016   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   16.0195   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   14.9955   -3.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   16.6366   -5.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   17.9289   -6.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   19.1531   -5.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   19.1671   -4.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   20.0713   -6.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   17.9217   -6.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   18.8335   -7.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   17.0619   -7.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127   17.8643   -6.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   17.9872   -7.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   15.7728   -6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   16.5131   -4.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   16.6718   -5.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   17.9348   -3.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   17.9051   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   21.4212   -5.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   22.5962   -5.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   22.6970   -4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   23.4758   -5.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   21.2812   -6.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (663) 
13

>  <CG3:LigDesolv>  (663) 
3.180326

>  <CG3:Clash>  (663) 
0.309161

>  <Binding Affinity Score>  (663) 
-18.56

>  <CG4:HB>  (663) 
-2.539099

>  <FredScore>  (663) 
-10.078716

>  <CG3:Steric>  (663) 
-9.76299

>  <CG3:LigDesolvHB>  (663) 
-3.476335

>  <ID>  (663) 
17

>  <Unaligned Pharm. Score>  (663) 
-1.0

>  <CG3:ProDesolv>  (663) 
2.210221

>  <IC50>  (663) 
10001

>  <COVALENT_DIST>  (663) 
2.69

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1839   20.8976   -5.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   19.6686   -5.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   18.8667   -5.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   17.4685   -5.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   17.2758   -5.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   15.8713   -5.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   15.4039   -4.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   16.2825   -4.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   15.7744   -3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   14.4828   -3.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   13.6613   -3.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   12.2934   -3.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   11.7841   -4.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   12.8414   -4.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   14.0359   -4.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   12.7533   -5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   10.7162   -4.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   11.7446   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   16.5045   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   15.1974   -5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   17.7957   -6.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   19.2584   -6.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   19.4111   -6.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   18.8636   -7.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   20.4649   -7.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   19.7604   -7.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   20.8048   -8.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   19.6705   -7.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   19.1695   -8.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   19.8744   -5.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   17.7123   -6.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   17.1824   -7.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   17.8191   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   17.1494   -4.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   16.8540   -6.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   19.0013   -4.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106   18.2676   -5.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198   18.1683   -6.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0757   17.7539   -4.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   19.1244   -3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (664) 
14

>  <CG3:LigDesolv>  (664) 
3.042273

>  <CG3:Clash>  (664) 
0.353325

>  <Binding Affinity Score>  (664) 
-25.44

>  <CG4:HB>  (664) 
-2.41574

>  <FredScore>  (664) 
-10.053301

>  <CG3:Steric>  (664) 
-9.810682

>  <CG3:LigDesolvHB>  (664) 
-3.130701

>  <ID>  (664) 
17

>  <Unaligned Pharm. Score>  (664) 
37.78

>  <CG3:ProDesolv>  (664) 
1.908224

>  <IC50>  (664) 
10001

>  <COVALENT_DIST>  (664) 
6.98

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3123   17.5671   -6.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   17.7104   -5.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   18.4201   -5.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   18.5986   -4.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   18.0744   -4.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   16.6261   -4.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   15.8625   -3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   16.4720   -3.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   15.6805   -3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   14.3337   -3.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   13.7881   -3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   12.4457   -3.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   12.2533   -4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   13.4908   -4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   14.4701   -3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   13.6613   -4.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   11.2544   -4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   11.7108   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   16.1995   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   16.1506   -4.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   18.6057   -5.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   18.5313   -6.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   19.0529   -6.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   18.8333   -7.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   20.1429   -6.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   17.1314   -7.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   17.1429   -8.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   16.8113   -7.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   16.4272   -6.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   19.2125   -7.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   19.6616   -5.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   18.0486   -5.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   18.4148   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   19.6498   -3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   18.0539   -3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   17.0800   -4.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   15.7563   -4.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   15.1609   -5.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   15.2361   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   17.7074   -3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (665) 
15

>  <CG3:LigDesolv>  (665) 
3.533744

>  <CG3:Clash>  (665) 
0.459603

>  <Binding Affinity Score>  (665) 
-27.68

>  <CG4:HB>  (665) 
-2.687817

>  <FredScore>  (665) 
-9.773266

>  <CG3:Steric>  (665) 
-9.554017

>  <CG3:LigDesolvHB>  (665) 
-3.409436

>  <ID>  (665) 
17

>  <Unaligned Pharm. Score>  (665) 
-1.0

>  <CG3:ProDesolv>  (665) 
1.884655

>  <IC50>  (665) 
10001

>  <COVALENT_DIST>  (665) 
7.71

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.2267   20.9393   -4.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   19.8954   -4.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   18.6650   -4.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   17.4131   -3.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   16.2645   -4.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   15.0249   -4.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   14.6595   -3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   15.6146   -3.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   15.2047   -3.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   13.9470   -3.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   13.0461   -3.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   11.6868   -3.6084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   11.0810   -3.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   12.0668   -4.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   13.3163   -3.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   11.8960   -4.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   10.0039   -3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   11.2052   -3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   15.9942   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   14.3942   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   16.1227   -5.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   17.4534   -5.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   18.5771   -4.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   18.3963   -4.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   19.5314   -5.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   17.3317   -6.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   18.2757   -6.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168   16.5485   -7.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   17.0826   -5.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   17.7044   -6.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   15.3431   -6.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   15.8073   -4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   16.4574   -5.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   17.5163   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   17.2047   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   19.9579   -3.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   19.7343   -4.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   19.5109   -5.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   19.7663   -4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   20.1833   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (666) 
16

>  <CG3:LigDesolv>  (666) 
3.042348

>  <CG3:Clash>  (666) 
0.489385

>  <Binding Affinity Score>  (666) 
-25.68

>  <CG4:HB>  (666) 
-2.298967

>  <FredScore>  (666) 
-9.663742

>  <CG3:Steric>  (666) 
-9.705606

>  <CG3:LigDesolvHB>  (666) 
-2.994414

>  <ID>  (666) 
17

>  <Unaligned Pharm. Score>  (666) 
-1.0

>  <CG3:ProDesolv>  (666) 
1.803512

>  <IC50>  (666) 
10001

>  <COVALENT_DIST>  (666) 
4.46

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0051   21.2883   -4.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   20.0664   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   19.2648   -5.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   17.8428   -5.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   17.5923   -5.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   16.1714   -4.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   15.6387   -4.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   16.4647   -3.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   15.8937   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   14.5838   -3.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   13.8166   -3.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   12.4471   -3.5971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   12.0025   -4.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   13.1036   -4.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   14.2585   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   13.0700   -5.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   10.9438   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   11.8560   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   16.5827   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   15.5362   -5.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   18.1421   -6.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   19.6279   -6.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   19.8381   -6.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   19.3445   -7.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   20.9059   -6.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   20.1632   -7.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   21.2226   -7.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   20.0313   -7.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   19.6236   -8.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   20.1925   -5.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   18.0144   -6.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   17.5785   -7.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   18.0819   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   17.4979   -4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   17.2805   -6.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   19.4084   -4.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   18.7384   -5.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   18.6830   -6.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9986   18.2348   -4.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   19.4864   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (667) 
17

>  <CG3:LigDesolv>  (667) 
2.924917

>  <CG3:Clash>  (667) 
0.323123

>  <Binding Affinity Score>  (667) 
-22.84

>  <CG4:HB>  (667) 
-2.221463

>  <FredScore>  (667) 
-9.596283

>  <CG3:Steric>  (667) 
-9.902649

>  <CG3:LigDesolvHB>  (667) 
-2.820417

>  <ID>  (667) 
17

>  <Unaligned Pharm. Score>  (667) 
37.71

>  <CG3:ProDesolv>  (667) 
2.100206

>  <IC50>  (667) 
10001

>  <COVALENT_DIST>  (667) 
6.75

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9248   20.0413   -3.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   19.8586   -4.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   18.6803   -5.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   17.4480   -4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   16.9626   -4.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   15.6827   -4.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   15.1775   -3.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   16.0259   -3.6167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   15.4814   -3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   14.1790   -3.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   13.3888   -3.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   12.0198   -3.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   11.5478   -3.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   12.6305   -4.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   13.8023   -3.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   12.5739   -4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   10.4850   -3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   11.4464   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   16.1878   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   15.1306   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   16.8293   -6.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   18.1466   -7.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   18.6014   -6.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   17.8885   -7.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   19.5668   -7.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   17.9969   -8.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   18.9447   -9.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   17.6998   -8.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   17.2378   -8.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   18.9175   -6.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   16.5530   -6.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   16.0252   -6.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   17.6812   -4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   17.5948   -3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   16.7028   -4.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   20.9728   -5.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442   21.4351   -5.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268   20.9941   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   22.2509   -6.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   21.3863   -6.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (668) 
18

>  <CG3:LigDesolv>  (668) 
3.815507

>  <CG3:Clash>  (668) 
0.452319

>  <Binding Affinity Score>  (668) 
-20.9

>  <CG4:HB>  (668) 
-2.541062

>  <FredScore>  (668) 
-9.558711

>  <CG3:Steric>  (668) 
-9.846818

>  <CG3:LigDesolvHB>  (668) 
-3.757325

>  <ID>  (668) 
17

>  <Unaligned Pharm. Score>  (668) 
37.72

>  <CG3:ProDesolv>  (668) 
2.318668

>  <IC50>  (668) 
10001

>  <COVALENT_DIST>  (668) 
4.79

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3749   14.9565   -7.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   15.2549   -6.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   16.2594   -6.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   16.6352   -4.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   16.5183   -4.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   15.1244   -4.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   14.6878   -4.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   15.5873   -3.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   15.1088   -3.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   13.8295   -3.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   12.9861   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   11.6232   -3.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   11.0865   -4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   12.1210   -4.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   13.3295   -4.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   12.0089   -4.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   10.0177   -4.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   11.0951   -3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   15.8550   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   14.4351   -5.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   17.2171   -5.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   16.9161   -7.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   17.0344   -7.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   16.6471   -8.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   18.0886   -7.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   15.5626   -7.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   15.4164   -8.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   15.5292   -7.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   14.7629   -7.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   17.6991   -7.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   18.3192   -5.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   16.9385   -5.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   17.0019   -3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   17.6581   -4.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   15.9621   -4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   14.4878   -5.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   13.1674   -5.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   12.6738   -6.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073   12.5503   -4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   15.0157   -4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (669) 
19

>  <CG3:LigDesolv>  (669) 
3.96692

>  <CG3:Clash>  (669) 
0.458576

>  <Binding Affinity Score>  (669) 
-23.16

>  <CG4:HB>  (669) 
-2.316517

>  <FredScore>  (669) 
-9.513739

>  <CG3:Steric>  (669) 
-10.521044

>  <CG3:LigDesolvHB>  (669) 
-3.020049

>  <ID>  (669) 
17

>  <Unaligned Pharm. Score>  (669) 
37.04

>  <CG3:ProDesolv>  (669) 
1.918376

>  <IC50>  (669) 
10001

>  <COVALENT_DIST>  (669) 
9.91

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.9937   16.2478   -6.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   16.8008   -5.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   17.0391   -5.8760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   17.7031   -4.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   17.3247   -4.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   15.9258   -4.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   15.3841   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   16.1739   -4.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   15.5957   -3.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   14.3100   -3.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   13.5783   -3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   12.2398   -3.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   11.8267   -3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   12.9164   -3.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   14.0318   -3.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   12.9013   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   10.7955   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   11.6487   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   16.2554   -3.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   15.3182   -4.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   17.5788   -6.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   17.5151   -7.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   16.6065   -7.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   15.5770   -6.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   16.5662   -7.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   17.0814   -8.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   17.0872   -9.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   17.7665   -9.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   16.0762   -8.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   18.5425   -7.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   18.5700   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   16.8411   -6.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   17.9275   -4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   18.7998   -4.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   17.4211   -3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   17.2599   -4.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   16.5876   -4.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   15.7198   -4.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4948   16.8760   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   18.1300   -3.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (670) 
20

>  <CG3:LigDesolv>  (670) 
3.594331

>  <CG3:Clash>  (670) 
0.417413

>  <Binding Affinity Score>  (670) 
-25.12

>  <CG4:HB>  (670) 
-2.344993

>  <FredScore>  (670) 
-9.489146

>  <CG3:Steric>  (670) 
-9.456666

>  <CG3:LigDesolvHB>  (670) 
-3.356031

>  <ID>  (670) 
17

>  <Unaligned Pharm. Score>  (670) 
37.57

>  <CG3:ProDesolv>  (670) 
1.6568

>  <IC50>  (670) 
10001

>  <COVALENT_DIST>  (670) 
8.65

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2478   19.9189   -4.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   19.7393   -5.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   18.5321   -5.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   17.2928   -4.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   16.1017   -5.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   14.8817   -4.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   14.4857   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   15.4193   -3.8719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   14.9799   -3.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   13.7108   -3.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   12.8324   -3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   11.4691   -3.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   10.8912   -3.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   11.8991   -4.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   13.1337   -4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   11.7525   -4.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    9.8156   -4.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   10.9671   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   15.7527   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   14.2892   -4.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   15.9783   -6.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   17.2941   -7.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   18.4610   -6.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   18.3415   -5.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   19.4021   -6.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   17.1943   -8.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   18.1262   -8.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   16.3789   -8.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   17.0054   -7.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   17.4843   -7.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   15.1644   -7.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   15.7225   -5.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   16.2335   -6.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   17.3776   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   17.1456   -3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   20.8867   -6.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   21.9922   -5.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   22.0388   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   22.8669   -5.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   20.8021   -7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (671) 
21

>  <CG3:LigDesolv>  (671) 
2.957295

>  <CG3:Clash>  (671) 
0.350001

>  <Binding Affinity Score>  (671) 
-19.43

>  <CG4:HB>  (671) 
-2.241683

>  <FredScore>  (671) 
-9.485987

>  <CG3:Steric>  (671) 
-9.893143

>  <CG3:LigDesolvHB>  (671) 
-2.929486

>  <ID>  (671) 
17

>  <Unaligned Pharm. Score>  (671) 
-1.0

>  <CG3:ProDesolv>  (671) 
2.27103

>  <IC50>  (671) 
10001

>  <COVALENT_DIST>  (671) 
2.67

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3197   21.3124   -5.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   20.5171   -4.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   19.4288   -4.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   18.1784   -4.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   16.9578   -5.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   15.7490   -4.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   15.1875   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   15.9818   -3.6667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   15.3837   -3.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   14.0735   -3.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   13.3385   -3.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   11.9774   -3.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   11.5680   -3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   12.6831   -3.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   13.8106   -3.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   12.6767   -4.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   10.5210   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   11.3693   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   16.0476   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   15.2934   -3.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   17.0020   -5.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   18.3201   -6.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   19.5159   -5.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   19.5522   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   20.4506   -6.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   18.3943   -7.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   19.3236   -7.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   17.5538   -7.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   18.3592   -6.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   18.3579   -7.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   16.1557   -6.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   16.9031   -4.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   16.9324   -5.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   18.1336   -3.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   18.1798   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   20.7399   -3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   21.9868   -3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   22.8172   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   22.2135   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   19.8862   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (672) 
22

>  <CG3:LigDesolv>  (672) 
3.473273

>  <CG3:Clash>  (672) 
0.286363

>  <Binding Affinity Score>  (672) 
-23.61

>  <CG4:HB>  (672) 
-2.610713

>  <FredScore>  (672) 
-9.471434

>  <CG3:Steric>  (672) 
-9.695979

>  <CG3:LigDesolvHB>  (672) 
-3.504445

>  <ID>  (672) 
17

>  <Unaligned Pharm. Score>  (672) 
-1.0

>  <CG3:ProDesolv>  (672) 
2.580067

>  <IC50>  (672) 
10001

>  <COVALENT_DIST>  (672) 
4.56

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1406   20.2053   -5.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   19.9527   -6.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   18.7803   -5.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   17.6770   -4.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   16.3315   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   15.2588   -4.7904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   14.9108   -4.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   15.8557   -4.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   15.4638   -3.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   14.2336   -3.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   13.3416   -3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   12.0091   -3.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   11.4050   -3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   12.3644   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   13.5959   -4.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   12.1882   -4.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   10.3475   -3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   11.5437   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   16.2445   -3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   14.7380   -4.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   16.1114   -6.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   17.2852   -7.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   18.6121   -6.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   18.6523   -5.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   19.4475   -7.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   17.0987   -7.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   17.9268   -8.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   16.1660   -8.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   17.0682   -7.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   17.3116   -8.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   15.1767   -6.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   16.0095   -5.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   16.3063   -6.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   17.8148   -4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   17.6992   -4.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   20.9652   -7.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   22.1841   -6.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   22.4188   -5.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   22.9694   -7.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   20.6932   -8.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (673) 
23

>  <CG3:LigDesolv>  (673) 
3.174453

>  <CG3:Clash>  (673) 
0.322142

>  <Binding Affinity Score>  (673) 
-20.18

>  <CG4:HB>  (673) 
-2.472565

>  <FredScore>  (673) 
-9.448876

>  <CG3:Steric>  (673) 
-9.504357

>  <CG3:LigDesolvHB>  (673) 
-3.337017

>  <ID>  (673) 
17

>  <Unaligned Pharm. Score>  (673) 
-1.0

>  <CG3:ProDesolv>  (673) 
2.368467

>  <IC50>  (673) 
10001

>  <COVALENT_DIST>  (673) 
1.95

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4218   21.4529   -5.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   20.6576   -4.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   19.5693   -4.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   18.3189   -4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   17.0982   -5.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   15.8895   -4.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   15.3280   -3.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   16.1223   -3.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   15.5241   -3.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   14.2139   -3.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   13.4790   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   12.1179   -3.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   11.7084   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   12.8236   -3.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   13.9511   -3.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   12.8172   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   10.6615   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   11.5098   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   16.1881   -3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   15.4338   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   17.1424   -5.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   18.4606   -6.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   19.6564   -5.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   19.6927   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   20.5911   -6.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   18.5348   -7.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   19.4641   -7.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   17.6943   -7.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412   18.4997   -6.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   18.4983   -7.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   16.2961   -6.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   17.0436   -4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   17.0729   -5.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   18.2740   -3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   18.3203   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   20.8804   -3.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   22.1273   -3.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   22.9576   -4.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   22.3540   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   20.0267   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (674) 
24

>  <CG3:LigDesolv>  (674) 
3.502376

>  <CG3:Clash>  (674) 
0.251326

>  <Binding Affinity Score>  (674) 
-23.79

>  <CG4:HB>  (674) 
-2.60509

>  <FredScore>  (674) 
-9.436452

>  <CG3:Steric>  (674) 
-9.575674

>  <CG3:LigDesolvHB>  (674) 
-3.532209

>  <ID>  (674) 
17

>  <Unaligned Pharm. Score>  (674) 
37.73

>  <CG3:ProDesolv>  (674) 
2.522818

>  <IC50>  (674) 
10001

>  <COVALENT_DIST>  (674) 
4.5

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5689   20.6215   -4.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   20.5574   -5.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   19.4196   -5.3297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   18.1297   -4.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   16.9732   -5.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   15.7137   -4.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   15.1929   -4.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   16.0287   -3.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   15.4692   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   14.1624   -3.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   13.3851   -3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   12.0157   -3.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   11.5591   -4.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   12.6523   -4.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   13.8147   -4.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   12.6087   -5.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   10.4985   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   11.4322   -3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   16.1658   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   15.1888   -4.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   16.9934   -6.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   18.3558   -7.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   19.4858   -6.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   19.4161   -5.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   20.4563   -6.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   18.4004   -8.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   19.3635   -8.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   17.6093   -8.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   18.2605   -7.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   18.4997   -7.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   16.2002   -7.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   16.7903   -6.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   17.0535   -6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   18.1109   -4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   18.0244   -3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   21.7743   -5.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   22.8817   -5.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   22.8795   -4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   23.8058   -5.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   21.7371   -6.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (675) 
25

>  <CG3:LigDesolv>  (675) 
2.953285

>  <CG3:Clash>  (675) 
0.306584

>  <Binding Affinity Score>  (675) 
-20.42

>  <CG4:HB>  (675) 
-2.580092

>  <FredScore>  (675) 
-9.411335

>  <CG3:Steric>  (675) 
-9.592772

>  <CG3:LigDesolvHB>  (675) 
-3.318036

>  <ID>  (675) 
17

>  <Unaligned Pharm. Score>  (675) 
-1.0

>  <CG3:ProDesolv>  (675) 
2.819696

>  <IC50>  (675) 
10001

>  <COVALENT_DIST>  (675) 
2.5

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2742   18.4774   -3.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   18.6080   -4.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   17.9163   -5.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   16.5461   -5.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   16.4923   -5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   15.1170   -4.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   14.7456   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   15.6964   -3.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   15.2808   -3.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   14.0210   -3.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   13.1246   -3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   11.7646   -3.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   11.1644   -4.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   12.1544   -4.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   13.4009   -4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   11.9883   -5.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   10.0876   -4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   11.2791   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   16.0669   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   14.3901   -5.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   17.1159   -6.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   18.5447   -6.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   18.5576   -6.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   18.0032   -7.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   19.5863   -6.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   19.1465   -7.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   20.1670   -7.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   19.1550   -7.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   18.5536   -8.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   19.1654   -5.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   17.1297   -6.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   16.5081   -7.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   17.0401   -4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   16.1567   -4.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   15.9203   -6.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   19.5722   -5.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341   19.1318   -6.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   18.0817   -6.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1484   19.7914   -7.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   20.6116   -5.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (676) 
26

>  <CG3:LigDesolv>  (676) 
3.991189

>  <CG3:Clash>  (676) 
0.388144

>  <Binding Affinity Score>  (676) 
-15.64

>  <CG4:HB>  (676) 
-2.269799

>  <FredScore>  (676) 
-9.398348

>  <CG3:Steric>  (676) 
-9.809312

>  <CG3:LigDesolvHB>  (676) 
-3.48599

>  <ID>  (676) 
17

>  <Unaligned Pharm. Score>  (676) 
37.11

>  <CG3:ProDesolv>  (676) 
1.78742

>  <IC50>  (676) 
10001

>  <COVALENT_DIST>  (676) 
6.5

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3573   20.7154   -6.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   19.9368   -5.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   18.7406   -4.9531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   17.5479   -4.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   16.2920   -5.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   15.1235   -4.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   14.7404   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   15.6790   -3.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   15.2522   -3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   13.9917   -3.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   13.1078   -3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   11.7506   -3.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   11.1642   -3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   12.1603   -3.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   13.3964   -3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   12.0050   -4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   10.0916   -3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   11.2581   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   16.0288   -3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   14.5592   -3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   16.1350   -5.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   17.4020   -6.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   18.6357   -5.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   18.5805   -4.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   19.5402   -6.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   17.2727   -7.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   18.1687   -7.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   16.4083   -7.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   17.1472   -6.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   17.5268   -7.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   15.2707   -6.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   15.9407   -4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   16.3606   -5.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   17.6503   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   17.4684   -3.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   20.3039   -3.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   21.5961   -3.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   22.3578   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   21.9277   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   19.5156   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (677) 
27

>  <CG3:LigDesolv>  (677) 
3.091927

>  <CG3:Clash>  (677) 
0.461317

>  <Binding Affinity Score>  (677) 
-21.34

>  <CG4:HB>  (677) 
-2.371061

>  <FredScore>  (677) 
-9.312628

>  <CG3:Steric>  (677) 
-9.271533

>  <CG3:LigDesolvHB>  (677) 
-3.35376

>  <ID>  (677) 
17

>  <Unaligned Pharm. Score>  (677) 
-1.0

>  <CG3:ProDesolv>  (677) 
2.130483

>  <IC50>  (677) 
10001

>  <COVALENT_DIST>  (677) 
4.3

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6660   19.6735   -4.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   18.5407   -4.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   18.2219   -5.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   16.8738   -5.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   16.8491   -5.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   15.5497   -5.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   15.0542   -4.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   15.9081   -4.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   15.3730   -3.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   14.0755   -3.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   13.2794   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   11.9131   -3.8189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   11.4334   -4.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   12.5082   -4.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   13.6831   -4.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   12.4443   -5.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   10.3713   -4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   11.3466   -3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   16.0837   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   14.9745   -6.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   17.9286   -5.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   19.3096   -5.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   19.2923   -6.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   19.1127   -7.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   20.2667   -5.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   20.3805   -6.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   21.3567   -6.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   20.3988   -6.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   20.1620   -7.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   19.5603   -4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   17.9341   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   17.7085   -6.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   17.0170   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   16.1364   -5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   16.6044   -6.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417   17.4436   -4.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719   17.5311   -4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7810   18.3971   -4.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819   16.7577   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983   16.5963   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (678) 
28

>  <CG3:LigDesolv>  (678) 
3.043502

>  <CG3:Clash>  (678) 
0.388886

>  <Binding Affinity Score>  (678) 
-16.4

>  <CG4:HB>  (678) 
-2.130099

>  <FredScore>  (678) 
-9.152866

>  <CG3:Steric>  (678) 
-9.337548

>  <CG3:LigDesolvHB>  (678) 
-2.897131

>  <ID>  (678) 
17

>  <Unaligned Pharm. Score>  (678) 
37.28

>  <CG3:ProDesolv>  (678) 
1.779524

>  <IC50>  (678) 
10001

>  <COVALENT_DIST>  (678) 
8.47

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8755   20.8227   -5.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   19.9802   -4.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   18.7312   -5.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   17.5175   -4.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   16.3310   -5.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   15.1278   -4.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   14.8118   -4.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   15.8023   -3.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   15.4400   -3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   14.2003   -3.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   13.2626   -3.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   11.9093   -3.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   11.2581   -3.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   12.2082   -4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   13.4824   -3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   11.9978   -4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   10.1780   -3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   11.4606   -2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   16.2570   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   14.4858   -4.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   16.1251   -6.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   17.4180   -6.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   18.5812   -5.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   18.4099   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   19.5092   -6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   17.2336   -7.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   18.1508   -8.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   16.4223   -8.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   16.9939   -6.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   17.6578   -7.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   15.3181   -6.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   15.8171   -5.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   16.5156   -5.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   17.6642   -3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   17.3228   -3.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   20.3246   -3.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   21.6047   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   22.3731   -3.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   21.9195   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   19.5302   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (679) 
29

>  <CG3:LigDesolv>  (679) 
2.971594

>  <CG3:Clash>  (679) 
0.44223

>  <Binding Affinity Score>  (679) 
-19.7

>  <CG4:HB>  (679) 
-2.303134

>  <FredScore>  (679) 
-9.137889

>  <CG3:Steric>  (679) 
-9.065299

>  <CG3:LigDesolvHB>  (679) 
-3.068318

>  <ID>  (679) 
17

>  <Unaligned Pharm. Score>  (679) 
-1.0

>  <CG3:ProDesolv>  (679) 
1.885039

>  <IC50>  (679) 
10001

>  <COVALENT_DIST>  (679) 
4.6

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7610   17.1509   -4.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   17.9376   -5.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   17.6242   -5.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   16.3058   -5.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   16.4183   -5.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   15.1334   -5.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   14.7785   -4.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   15.7313   -4.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   15.3320   -3.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   14.0874   -3.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   13.1882   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   11.8409   -3.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   11.2333   -3.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   12.2054   -4.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   13.4485   -4.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   12.0298   -4.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   10.1645   -3.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   11.3684   -2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   16.1193   -3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   14.4601   -5.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   17.4642   -5.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   18.8169   -5.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   18.6621   -6.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   18.3637   -7.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   19.6214   -6.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   19.8464   -6.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   20.8057   -6.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   19.9649   -6.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   19.5145   -7.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   19.1823   -4.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   17.5743   -5.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   17.1347   -7.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   16.7040   -4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   15.6027   -4.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   15.9189   -6.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   19.3124   -5.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912   19.4926   -5.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   18.6383   -6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226   20.4776   -5.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   20.1390   -4.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (680) 
30

>  <CG3:LigDesolv>  (680) 
3.793995

>  <CG3:Clash>  (680) 
0.454651

>  <Binding Affinity Score>  (680) 
-24.55

>  <CG4:HB>  (680) 
-2.371718

>  <FredScore>  (680) 
-9.014179

>  <CG3:Steric>  (680) 
-9.621343

>  <CG3:LigDesolvHB>  (680) 
-3.037117

>  <ID>  (680) 
17

>  <Unaligned Pharm. Score>  (680) 
-1.0

>  <CG3:ProDesolv>  (680) 
1.767351

>  <IC50>  (680) 
10001

>  <COVALENT_DIST>  (680) 
6.73

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.2607   20.5505   -6.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   19.6173   -6.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   18.3802   -5.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   17.2649   -5.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   15.9606   -5.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   14.8625   -4.9211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   14.5945   -4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   15.6084   -4.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   15.2931   -3.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   14.0812   -3.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   13.1183   -3.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   11.7829   -3.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   11.0961   -3.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   12.0047   -4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   13.2899   -4.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   11.7601   -4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   10.0233   -3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   11.3685   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   16.1278   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   14.2608   -4.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   15.6680   -6.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   16.8591   -7.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   18.1443   -6.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   18.0794   -6.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   18.9969   -7.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   16.5951   -8.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   17.4381   -8.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   15.6948   -8.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211   16.4609   -7.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   16.9892   -8.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096   14.7701   -7.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   15.4615   -5.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   16.0408   -6.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   17.4622   -4.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   17.1844   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   19.8310   -5.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   19.5204   -5.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   19.1180   -6.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   19.6549   -5.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   20.2340   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (681) 
31

>  <CG3:LigDesolv>  (681) 
3.002273

>  <CG3:Clash>  (681) 
0.339394

>  <Binding Affinity Score>  (681) 
-15.17

>  <CG4:HB>  (681) 
-2.153283

>  <FredScore>  (681) 
-8.969815

>  <CG3:Steric>  (681) 
-9.533426

>  <CG3:LigDesolvHB>  (681) 
-2.918613

>  <ID>  (681) 
17

>  <Unaligned Pharm. Score>  (681) 
-1.0

>  <CG3:ProDesolv>  (681) 
2.293841

>  <IC50>  (681) 
10001

>  <COVALENT_DIST>  (681) 
3.49

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1784   22.0072   -4.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   20.8583   -3.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   19.7974   -3.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   18.4282   -3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   17.3960   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   16.0622   -3.8902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   15.4111   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   16.1293   -3.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   15.4451   -3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   14.1131   -3.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   13.4565   -3.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   12.0973   -3.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   11.7795   -3.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   12.9526   -3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   14.0212   -3.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   13.0224   -4.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   10.7484   -4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   11.4318   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   16.0495   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   15.5836   -3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   17.5962   -5.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   19.0351   -5.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   20.0369   -4.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   19.9488   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   21.0601   -4.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   19.2558   -6.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   20.2729   -6.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   18.5554   -6.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   19.0988   -5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   19.2010   -6.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   16.8917   -5.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   17.3829   -4.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   17.4915   -5.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   18.2865   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   18.2934   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   20.5918   -3.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   20.2044   -3.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   20.0895   -4.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   19.9940   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   20.7171   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (682) 
32

>  <CG3:LigDesolv>  (682) 
2.99794

>  <CG3:Clash>  (682) 
0.497689

>  <Binding Affinity Score>  (682) 
-25.4

>  <CG4:HB>  (682) 
-2.627664

>  <FredScore>  (682) 
-8.685587

>  <CG3:Steric>  (682) 
-8.774417

>  <CG3:LigDesolvHB>  (682) 
-3.245233

>  <ID>  (682) 
17

>  <Unaligned Pharm. Score>  (682) 
37.72

>  <CG3:ProDesolv>  (682) 
2.466097

>  <IC50>  (682) 
10001

>  <COVALENT_DIST>  (682) 
5.34

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0531   18.8344   -7.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365   17.9947   -6.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   16.9027   -6.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   15.8553   -5.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   15.6579   -5.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   14.5343   -4.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   14.3469   -4.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   15.4195   -3.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   15.1819   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   13.9984   -3.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   12.9744   -3.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   11.6477   -3.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   10.8858   -3.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   11.7369   -4.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   13.0637   -3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   11.4275   -4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    9.8072   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   11.2866   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   16.0622   -3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   13.8512   -4.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   15.4155   -7.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   16.5448   -8.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   16.7147   -8.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   15.8209   -8.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   17.5548   -8.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   16.2724   -9.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   17.0921  -10.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   16.1808   -9.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   15.3469   -9.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   17.4823   -7.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   15.3527   -7.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   14.4552   -7.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   16.5558   -5.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108   16.0955   -4.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   14.9379   -6.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   18.1573   -5.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493   17.1878   -4.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   16.2984   -5.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806   17.2497   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536   19.0589   -4.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (683) 
33

>  <CG3:LigDesolv>  (683) 
3.161155

>  <CG3:Clash>  (683) 
0.492231

>  <Binding Affinity Score>  (683) 
-20.03

>  <CG4:HB>  (683) 
-1.969947

>  <FredScore>  (683) 
-8.68143

>  <CG3:Steric>  (683) 
-9.813315

>  <CG3:LigDesolvHB>  (683) 
-2.491321

>  <ID>  (683) 
17

>  <Unaligned Pharm. Score>  (683) 
-1.0

>  <CG3:ProDesolv>  (683) 
1.939768

>  <IC50>  (683) 
10001

>  <COVALENT_DIST>  (683) 
7.4

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7428   18.8179   -3.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   18.9485   -4.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   18.2567   -5.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   16.8866   -4.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   16.8328   -4.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   15.4575   -4.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   15.0861   -4.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   16.0369   -3.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   15.6212   -3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   14.3614   -2.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   13.4650   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   12.1051   -3.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   11.5048   -3.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   12.4949   -4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   13.7413   -3.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   12.3288   -4.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   10.4281   -3.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   11.6195   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   16.4074   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   14.7306   -4.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   17.4563   -5.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   18.8852   -6.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   18.8981   -6.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   18.3437   -7.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   19.9268   -6.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   19.4870   -7.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   20.5074   -7.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   19.4955   -7.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   18.8941   -8.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   19.5059   -5.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   17.4702   -5.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   16.8486   -6.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   17.3805   -3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   16.4971   -3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   16.2608   -5.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   19.9126   -5.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   19.4723   -6.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9757   18.4222   -6.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171   20.1318   -6.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   20.9521   -4.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (684) 
34

>  <CG3:LigDesolv>  (684) 
3.934274

>  <CG3:Clash>  (684) 
0.521116

>  <Binding Affinity Score>  (684) 
-19.67

>  <CG4:HB>  (684) 
-2.326013

>  <FredScore>  (684) 
-8.659261

>  <CG3:Steric>  (684) 
-9.803975

>  <CG3:LigDesolvHB>  (684) 
-3.058171

>  <ID>  (684) 
17

>  <Unaligned Pharm. Score>  (684) 
-1.0

>  <CG3:ProDesolv>  (684) 
2.073507

>  <IC50>  (684) 
10001

>  <COVALENT_DIST>  (684) 
6.04

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1072   18.8373   -3.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   19.1470   -4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   18.3208   -5.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   16.9364   -5.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   16.7501   -5.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   15.3539   -4.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   14.9093   -4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   15.8038   -4.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   15.3177   -3.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   14.0349   -3.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   13.1968   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   11.8322   -3.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   11.3024   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   12.3429   -4.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   13.5482   -4.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   12.2367   -4.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   10.2336   -4.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   11.2988   -3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   16.0601   -3.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   14.6684   -5.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   17.2232   -6.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   18.6738   -6.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   18.8205   -6.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   18.2396   -7.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   19.8676   -6.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   19.1275   -8.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   20.1644   -8.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   19.0429   -7.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   18.5040   -8.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   19.3219   -5.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   17.1467   -6.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   16.5765   -7.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   17.3272   -4.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   16.6527   -4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791   16.2908   -5.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   20.4935   -5.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   21.5607   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   21.4325   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   22.5745   -4.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   20.5808   -6.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (685) 
35

>  <CG3:LigDesolv>  (685) 
3.868243

>  <CG3:Clash>  (685) 
0.465595

>  <Binding Affinity Score>  (685) 
-20.8

>  <CG4:HB>  (685) 
-2.407597

>  <FredScore>  (685) 
-8.625198

>  <CG3:Steric>  (685) 
-8.974746

>  <CG3:LigDesolvHB>  (685) 
-3.769088

>  <ID>  (685) 
17

>  <Unaligned Pharm. Score>  (685) 
37.57

>  <CG3:ProDesolv>  (685) 
2.192394

>  <IC50>  (685) 
10001

>  <COVALENT_DIST>  (685) 
5.24

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.4314   18.2005   -6.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527   17.3803   -6.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   16.3685   -6.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   15.3433   -5.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   15.2782   -5.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   14.1744   -4.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   14.0871   -4.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   15.2171   -4.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   15.0768   -3.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   13.9429   -3.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   12.8580   -3.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   11.5590   -3.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   10.7161   -4.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   11.4864   -4.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   12.8463   -4.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   11.1024   -4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    9.6444   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   11.2673   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   16.0010   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   13.4281   -4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   15.1077   -7.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   16.2111   -8.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   16.2478   -7.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   15.3211   -8.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   17.0698   -8.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   16.0060   -9.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   16.8081  -10.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   16.0089   -9.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   15.0523   -9.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   17.1791   -7.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   15.1396   -7.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   14.1256   -7.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   16.2069   -5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   15.5373   -4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   14.3898   -5.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   17.4761   -4.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770   16.4367   -4.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1738   15.5403   -4.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992   16.4473   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456   18.3869   -4.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (686) 
36

>  <CG3:LigDesolv>  (686) 
3.274861

>  <CG3:Clash>  (686) 
0.449307

>  <Binding Affinity Score>  (686) 
-19.62

>  <CG4:HB>  (686) 
-1.720359

>  <FredScore>  (686) 
-8.593321

>  <CG3:Steric>  (686) 
-10.042274

>  <CG3:LigDesolvHB>  (686) 
-2.367564

>  <ID>  (686) 
17

>  <Unaligned Pharm. Score>  (686) 
0.0

>  <CG3:ProDesolv>  (686) 
1.812709

>  <IC50>  (686) 
10001

>  <COVALENT_DIST>  (686) 
8.7

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.4025   19.1406   -6.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   18.2340   -5.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   17.1165   -6.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   15.9931   -5.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   15.7118   -5.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   14.5220   -4.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   14.2321   -4.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   15.2404   -4.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   14.9034   -3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   13.6743   -3.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   12.7180   -3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   11.3690   -3.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   10.6945   -4.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   11.6250   -4.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   12.9111   -4.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   11.3941   -4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    9.6138   -4.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   10.9380   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   15.7342   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   13.8694   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   15.5254   -7.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   16.7319   -7.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   16.9840   -7.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   16.1448   -8.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   17.8761   -8.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   16.5194   -9.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   17.3922   -9.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   16.3684   -9.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   15.6437   -9.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   17.6201   -7.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   15.4004   -7.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   14.6120   -7.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   16.5552   -5.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   16.1890   -4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   15.1260   -5.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   18.3401   -4.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328   17.3826   -4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   16.5439   -4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   17.4050   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289   19.1918   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (687) 
37

>  <CG3:LigDesolv>  (687) 
2.974131

>  <CG3:Clash>  (687) 
0.460468

>  <Binding Affinity Score>  (687) 
-20.31

>  <CG4:HB>  (687) 
-2.003013

>  <FredScore>  (687) 
-8.563945

>  <CG3:Steric>  (687) 
-9.002036

>  <CG3:LigDesolvHB>  (687) 
-2.890555

>  <ID>  (687) 
17

>  <Unaligned Pharm. Score>  (687) 
-1.0

>  <CG3:ProDesolv>  (687) 
1.897061

>  <IC50>  (687) 
10001

>  <COVALENT_DIST>  (687) 
7.69

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1476   20.2611   -6.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   20.0050   -6.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   18.8773   -6.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   17.8363   -5.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   16.4401   -6.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   16.2118   -6.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   17.3190   -7.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   18.6989   -7.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   18.8258   -6.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   19.4837   -7.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   17.1290   -8.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   17.9078   -9.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   16.1563   -8.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   17.1850   -7.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   17.2569   -8.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   15.2347   -7.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   16.1961   -6.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   15.4373   -5.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   15.0846   -4.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   16.0017   -4.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   15.6064   -4.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   14.3972   -3.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   13.5324   -3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   12.2259   -3.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   11.6452   -3.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   12.5932   -3.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   13.7935   -4.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   12.4301   -4.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   10.6102   -3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   11.7623   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   16.3646   -4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   14.9718   -4.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   16.3288   -6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   17.9722   -5.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   17.9480   -4.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   20.9614   -7.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   22.2220   -7.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   22.5307   -6.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   22.9698   -8.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   20.6157   -8.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 18  1  0
  5 33  1  0
  6  7  1  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 21 22  2  0
 21 31  1  0
 22 23  1  0
 23 24  1  0
 23 27  2  0
 24 25  1  0
 24 30  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (688) 
38

>  <AlignmentState>  (688) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (688) 
3.455464

>  <CG3:Clash>  (688) 
0.396852

>  <Binding Affinity Score>  (688) 
-21.84

>  <CG4:HB>  (688) 
-2.559804

>  <FredScore>  (688) 
-8.530687

>  <CG3:Steric>  (688) 
-9.136782

>  <CG3:LigDesolvHB>  (688) 
-3.221701

>  <ID>  (688) 
17

>  <Unaligned Pharm. Score>  (688) 
46.69

>  <CG3:ProDesolv>  (688) 
2.535285

>  <IC50>  (688) 
10001

>  <COVALENT_DIST>  (688) 
1.22

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6046   17.8852   -4.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   17.7178   -5.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   16.6747   -5.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   15.5773   -4.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   15.4297   -5.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   14.2623   -4.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   14.0781   -4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   15.1520   -3.7191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   14.9175   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   13.7361   -3.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   12.7107   -3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   11.3855   -3.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   10.6214   -3.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   11.4696   -4.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   12.7968   -3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   11.1581   -4.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    9.5435   -3.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   11.0267   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   15.7988   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   13.5442   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   15.3030   -6.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   16.4800   -7.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   16.5978   -7.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   15.7178   -7.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   17.4698   -7.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   16.3224   -8.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   17.1752   -9.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   16.2670   -9.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   15.4107   -9.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   17.4063   -7.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   15.2742   -6.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   14.3599   -7.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   16.3120   -4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   15.7362   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   14.6669   -5.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   18.6986   -6.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994   18.8501   -6.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118   18.2587   -6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   19.5541   -7.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   19.2696   -6.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (689) 
39

>  <CG3:LigDesolv>  (689) 
4.052349

>  <CG3:Clash>  (689) 
0.548326

>  <Binding Affinity Score>  (689) 
-18.29

>  <CG4:HB>  (689) 
-1.997548

>  <FredScore>  (689) 
-8.454312

>  <CG3:Steric>  (689) 
-9.527071

>  <CG3:LigDesolvHB>  (689) 
-3.393616

>  <ID>  (689) 
17

>  <Unaligned Pharm. Score>  (689) 
-1.0

>  <CG3:ProDesolv>  (689) 
1.863249

>  <IC50>  (689) 
10001

>  <COVALENT_DIST>  (689) 
6.82

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9926   20.1472   -3.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   20.0139   -5.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   19.0336   -5.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   17.6738   -5.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   17.3536   -5.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   15.9696   -4.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   15.4766   -4.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   16.3085   -3.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   15.7771   -3.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   14.5025   -3.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   13.7275   -3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   12.3872   -3.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   11.9237   -3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   12.9824   -3.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   14.1306   -3.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   12.9255   -4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   10.8831   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272   11.8272   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   16.4698   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   15.3309   -4.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   17.6079   -6.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   19.0425   -6.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   19.3257   -6.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   18.6942   -7.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   20.3662   -7.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   19.2790   -8.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   20.3064   -8.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   19.0999   -8.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   18.6019   -9.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   19.7395   -6.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   17.4416   -6.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   16.8983   -7.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   17.9850   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   17.5454   -4.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   16.9885   -5.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   20.9670   -5.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   20.4961   -6.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   19.4297   -6.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   21.1461   -7.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   22.0233   -5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (690) 
40

>  <CG3:LigDesolv>  (690) 
3.868221

>  <CG3:Clash>  (690) 
0.437061

>  <Binding Affinity Score>  (690) 
-22.18

>  <CG4:HB>  (690) 
-2.49088

>  <FredScore>  (690) 
-8.098662

>  <CG3:Steric>  (690) 
-8.463943

>  <CG3:LigDesolvHB>  (690) 
-3.549772

>  <ID>  (690) 
17

>  <Unaligned Pharm. Score>  (690) 
37.42

>  <CG3:ProDesolv>  (690) 
2.10065

>  <IC50>  (690) 
10001

>  <COVALENT_DIST>  (690) 
4.91

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1427   21.7313   -6.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   20.4996   -6.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   19.6725   -5.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   18.2005   -5.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   17.6257   -4.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   16.1870   -4.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   15.5506   -3.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   16.2851   -3.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   15.6148   -3.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   14.2829   -3.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   13.6097   -3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   12.2460   -3.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   11.9102   -3.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   13.0761   -4.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   14.1589   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   13.1320   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   10.8731   -4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   11.5892   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   16.2321   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   15.6191   -4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   18.2159   -2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   19.7489   -3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   20.2849   -4.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   20.0557   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   21.3755   -4.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   20.3425   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   21.4285   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   19.9738   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   20.0553   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   20.0574   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   17.8420   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   17.8945   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   17.8536   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   17.8029   -6.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   17.9016   -5.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   19.8575   -7.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   20.4963   -8.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   21.4705   -8.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   20.0761   -9.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   18.8850   -7.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (691) 
41

>  <CG3:LigDesolv>  (691) 
3.473524

>  <CG3:Clash>  (691) 
0.571654

>  <Binding Affinity Score>  (691) 
-25.7

>  <CG4:HB>  (691) 
-2.698147

>  <FredScore>  (691) 
-8.074957

>  <CG3:Steric>  (691) 
-8.665529

>  <CG3:LigDesolvHB>  (691) 
-3.48424

>  <ID>  (691) 
17

>  <Unaligned Pharm. Score>  (691) 
37.8

>  <CG3:ProDesolv>  (691) 
2.727781

>  <IC50>  (691) 
10001

>  <COVALENT_DIST>  (691) 
1.83

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.1966   16.8025   -5.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   17.5524   -5.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   17.2319   -6.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   15.9437   -6.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   16.1487   -5.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   14.8815   -5.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   14.6303   -4.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   15.6422   -4.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   15.3439   -3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   14.1511   -3.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   13.1892   -3.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   11.8711   -3.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   11.1797   -3.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   12.0677   -4.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   13.3448   -4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   11.8149   -5.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   10.1186   -3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   11.4707   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   16.1765   -3.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   14.1407   -6.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   17.1469   -6.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   18.4711   -6.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   18.2240   -7.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   17.8332   -8.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   19.1673   -7.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   19.4472   -7.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   20.3888   -7.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   19.6334   -7.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   19.0269   -8.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   18.9253   -5.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   17.3284   -6.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   16.7313   -7.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   16.5264   -4.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   15.2822   -5.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   15.4667   -7.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   18.8882   -6.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2630   18.9729   -6.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   18.0709   -6.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235   19.9250   -6.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   19.7646   -5.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (692) 
42

>  <CG3:LigDesolv>  (692) 
3.840894

>  <CG3:Clash>  (692) 
0.415279

>  <Binding Affinity Score>  (692) 
-17.65

>  <CG4:HB>  (692) 
-2.108599

>  <FredScore>  (692) 
-7.354097

>  <CG3:Steric>  (692) 
-8.856409

>  <CG3:LigDesolvHB>  (692) 
-2.534346

>  <ID>  (692) 
17

>  <Unaligned Pharm. Score>  (692) 
36.96

>  <CG3:ProDesolv>  (692) 
1.889084

>  <IC50>  (692) 
10001

>  <COVALENT_DIST>  (692) 
7.06

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2512   20.6119   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   20.5827   -4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   19.4192   -4.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   18.0441   -4.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   17.1512   -5.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   15.7820   -5.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   15.3014   -4.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   16.1320   -4.4061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   15.6130   -3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   14.3525   -3.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   13.5781   -3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   12.2505   -3.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   11.7835   -3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   12.8271   -4.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   13.9694   -4.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   12.7642   -4.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   10.7515   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   11.7007   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   16.3043   -3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   15.1446   -5.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   17.2176   -6.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   18.6716   -6.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   19.5330   -5.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   19.2115   -5.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   20.5778   -6.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   18.7462   -7.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   19.7802   -8.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   18.1516   -8.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   18.3608   -7.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   19.0668   -7.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   16.6280   -7.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   16.7766   -6.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   17.4801   -6.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   18.0161   -3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   17.6803   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   21.8756   -4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   22.6858   -5.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   22.3921   -5.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   23.6475   -5.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   22.1335   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (693) 
43

>  <CG3:LigDesolv>  (693) 
3.666186

>  <CG3:Clash>  (693) 
0.499525

>  <Binding Affinity Score>  (693) 
-21.97

>  <CG4:HB>  (693) 
-2.596732

>  <FredScore>  (693) 
-7.341462

>  <CG3:Steric>  (693) 
-7.82245

>  <CG3:LigDesolvHB>  (693) 
-3.465357

>  <ID>  (693) 
17

>  <Unaligned Pharm. Score>  (693) 
37.79

>  <CG3:ProDesolv>  (693) 
2.377365

>  <IC50>  (693) 
10001

>  <COVALENT_DIST>  (693) 
2.98

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1159   22.2229   -4.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   21.0303   -3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   20.0113   -4.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   18.5867   -3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   17.7046   -5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   16.3108   -4.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   15.6076   -4.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   16.2285   -4.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   15.4969   -3.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   14.2016   -3.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   13.6417   -3.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   12.3410   -3.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   12.1179   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   13.2926   -3.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   14.2645   -3.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   13.4269   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   11.1444   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   11.6529   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   16.0235   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   15.8282   -4.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   18.0119   -5.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   19.5060   -6.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   20.3543   -5.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   20.1845   -4.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   21.4185   -5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   19.8267   -7.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   20.8845   -7.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   19.2367   -8.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   19.5912   -6.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   19.7546   -6.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   17.4187   -6.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   17.7263   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   17.8791   -5.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   18.3785   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   18.3628   -3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   20.6588   -2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   21.3929   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   22.2465   -3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   21.1698   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   19.8004   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (694) 
44

>  <CG3:LigDesolv>  (694) 
3.789189

>  <CG3:Clash>  (694) 
0.42756

>  <Binding Affinity Score>  (694) 
-21.18

>  <CG4:HB>  (694) 
-2.60995

>  <FredScore>  (694) 
-7.236538

>  <CG3:Steric>  (694) 
-7.69392

>  <CG3:LigDesolvHB>  (694) 
-3.421733

>  <ID>  (694) 
17

>  <Unaligned Pharm. Score>  (694) 
37.52

>  <CG3:ProDesolv>  (694) 
2.272316

>  <IC50>  (694) 
10001

>  <COVALENT_DIST>  (694) 
5.66

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1894   20.3097   -3.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   20.2664   -3.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   19.1313   -4.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   17.7395   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   16.8601   -5.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   15.4785   -4.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   14.9510   -4.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   15.7445   -4.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   15.1805   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   13.9061   -3.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   13.1700   -3.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   11.8404   -3.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   11.4192   -3.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   12.4946   -3.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   13.6094   -3.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   12.4706   -4.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   10.3931   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   11.2601   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   15.8428   -3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   14.8683   -4.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   16.9809   -6.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   18.4500   -6.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   19.2970   -5.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   18.9959   -4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   20.3511   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   18.5793   -7.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   19.6232   -7.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   17.9941   -8.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   18.2141   -6.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   18.8260   -7.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   16.3994   -7.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   16.5615   -5.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   17.1680   -5.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   17.6721   -3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   17.3932   -3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   21.5105   -3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   21.5205   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   20.6254   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   22.4034   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   22.3828   -4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (695) 
45

>  <CG3:LigDesolv>  (695) 
3.401449

>  <CG3:Clash>  (695) 
0.692124

>  <Binding Affinity Score>  (695) 
-20.87

>  <CG4:HB>  (695) 
-2.570868

>  <FredScore>  (695) 
-6.91785

>  <CG3:Steric>  (695) 
-6.958385

>  <CG3:LigDesolvHB>  (695) 
-3.466177

>  <ID>  (695) 
17

>  <Unaligned Pharm. Score>  (695) 
-1.0

>  <CG3:ProDesolv>  (695) 
1.984006

>  <IC50>  (695) 
10001

>  <COVALENT_DIST>  (695) 
5.03

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3871   21.1151   -4.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   19.9820   -4.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   18.8052   -4.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   17.4367   -4.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   16.6243   -5.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   15.2511   -5.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   14.8252   -4.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   15.7171   -4.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   15.2499   -3.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   13.9889   -3.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   13.1523   -3.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   11.8074   -3.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   11.2728   -3.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   12.2901   -4.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   13.4858   -4.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   12.1750   -4.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   10.2175   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   11.2897   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   15.9896   -3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   14.5682   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   16.6618   -6.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   18.1114   -7.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   18.8917   -5.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   18.4840   -5.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   19.9371   -6.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   18.1518   -8.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132   19.1848   -8.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   17.6167   -8.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576   17.6831   -7.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   18.5907   -7.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   16.1350   -7.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   16.1394   -6.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   17.0390   -6.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   17.4366   -3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   16.9875   -3.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   19.8665   -3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   20.8512   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   21.7184   -3.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   20.8236   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   18.9861   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (696) 
46

>  <CG3:LigDesolv>  (696) 
3.147685

>  <CG3:Clash>  (696) 
0.612939

>  <Binding Affinity Score>  (696) 
-19.38

>  <CG4:HB>  (696) 
-2.320177

>  <FredScore>  (696) 
-6.907555

>  <CG3:Steric>  (696) 
-7.015875

>  <CG3:LigDesolvHB>  (696) 
-3.289204

>  <ID>  (696) 
17

>  <Unaligned Pharm. Score>  (696) 
37.32

>  <CG3:ProDesolv>  (696) 
1.957078

>  <IC50>  (696) 
10001

>  <COVALENT_DIST>  (696) 
5.12

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -7.1040   15.3837   -5.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436   16.2306   -5.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   16.1112   -6.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   14.9496   -6.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   15.3791   -5.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   14.2383   -5.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   14.1691   -5.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   15.3024   -4.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   15.1801   -3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   14.0619   -3.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   12.9728   -3.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   11.6865   -3.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   10.8344   -3.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   11.5858   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   12.9434   -4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   11.1910   -5.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    9.7705   -3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   11.4089   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   16.1066   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   13.4496   -6.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   16.4846   -6.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   17.6705   -6.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   17.2001   -7.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   16.8146   -8.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   18.0435   -7.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   18.7487   -7.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   19.5923   -7.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   19.0915   -7.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   18.3437   -8.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   18.1118   -5.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   16.8216   -6.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   16.0968   -7.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   15.7483   -4.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   14.2149   -5.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   14.4760   -7.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966   17.4618   -6.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4496   17.3609   -6.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8205   16.3870   -7.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0472   18.2286   -7.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   18.4149   -5.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (697) 
47

>  <CG3:LigDesolv>  (697) 
3.729569

>  <CG3:Clash>  (697) 
0.428689

>  <Binding Affinity Score>  (697) 
-16.56

>  <CG4:HB>  (697) 
-1.638285

>  <FredScore>  (697) 
-6.433746

>  <CG3:Steric>  (697) 
-9.423077

>  <CG3:LigDesolvHB>  (697) 
-1.6656

>  <ID>  (697) 
17

>  <Unaligned Pharm. Score>  (697) 
35.7

>  <CG3:ProDesolv>  (697) 
2.134959

>  <IC50>  (697) 
10001

>  <COVALENT_DIST>  (697) 
8.77

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1018   20.2415   -3.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   20.1983   -4.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   19.0631   -4.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   17.6713   -4.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   16.7920   -5.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   15.4103   -5.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   14.8829   -4.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   15.6764   -4.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   15.1123   -4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   13.8379   -3.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   13.1018   -3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   11.7722   -3.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   11.3511   -3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   12.4265   -4.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   13.5412   -4.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   12.4024   -4.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   10.3249   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   11.1919   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   15.7747   -3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   14.8002   -5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   16.9127   -6.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   18.3818   -6.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   19.2289   -5.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   18.9278   -4.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   20.2829   -5.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   18.5111   -7.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   19.5551   -7.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   17.9259   -8.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   18.1459   -7.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   18.7578   -7.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   16.3312   -7.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   16.4934   -5.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   17.0998   -6.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   17.6039   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   17.3250   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   21.4424   -3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   21.4523   -3.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   20.5572   -2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   22.3353   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   22.3146   -4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (698) 
48

>  <CG3:LigDesolv>  (698) 
3.576615

>  <CG3:Clash>  (698) 
0.667269

>  <Binding Affinity Score>  (698) 
-20.58

>  <CG4:HB>  (698) 
-2.534939

>  <FredScore>  (698) 
-6.363863

>  <CG3:Steric>  (698) 
-6.658308

>  <CG3:LigDesolvHB>  (698) 
-3.40777

>  <ID>  (698) 
17

>  <Unaligned Pharm. Score>  (698) 
-1.0

>  <CG3:ProDesolv>  (698) 
1.99327

>  <IC50>  (698) 
10001

>  <COVALENT_DIST>  (698) 
4.83

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3029   20.7075   -4.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   20.6379   -4.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   19.4713   -4.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   18.1482   -4.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   17.0708   -5.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   15.7679   -4.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   15.2760   -4.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   16.0300   -4.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   15.5033   -4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   14.3019   -3.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   13.6020   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   12.3469   -2.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   11.9435   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   12.9545   -3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   14.0106   -3.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   12.9267   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   10.9740   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   11.8031   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   16.1325   -4.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   15.1886   -4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   17.0859   -6.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   18.4850   -6.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   19.5343   -5.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   19.3670   -5.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   20.5347   -6.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   18.5188   -7.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   19.5103   -8.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   17.7875   -8.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   18.2832   -6.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   18.7263   -7.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   16.3555   -7.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   16.7887   -5.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   17.2478   -6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   18.1415   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   17.9439   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   21.8813   -5.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   22.5177   -6.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   22.1217   -6.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   23.4347   -6.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   22.2450   -5.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (699) 
49

>  <CG3:LigDesolv>  (699) 
3.587652

>  <CG3:Clash>  (699) 
0.495661

>  <Binding Affinity Score>  (699) 
-20.77

>  <CG4:HB>  (699) 
-2.583776

>  <FredScore>  (699) 
-6.103631

>  <CG3:Steric>  (699) 
-6.975539

>  <CG3:LigDesolvHB>  (699) 
-3.360454

>  <ID>  (699) 
17

>  <Unaligned Pharm. Score>  (699) 
36.73

>  <CG3:ProDesolv>  (699) 
2.732826

>  <IC50>  (699) 
10001

>  <COVALENT_DIST>  (699) 
2.25

$$$$
17
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.1441   22.3541   -1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   21.1403   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   20.3354   -2.7778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   18.8771   -2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   18.4911   -4.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   17.0496   -4.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   16.2188   -4.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   16.6659   -4.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   15.8150   -3.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   14.5493   -3.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   14.1641   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   12.9369   -2.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   12.8951   -3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   14.1132   -3.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   14.9242   -3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   14.3808   -3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   12.0037   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   12.1800   -2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   16.2034   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   16.6304   -4.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   19.0844   -4.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   20.6050   -4.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   20.9507   -3.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   20.5771   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   22.0380   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   21.1915   -5.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   22.2723   -5.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   20.9607   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   20.7664   -4.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   21.0540   -5.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   18.8532   -6.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   18.6314   -4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   18.8616   -5.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   18.4909   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   18.4328   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   20.4948   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   19.8667   -2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   19.8353   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   19.3742   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   20.5474   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (700) 
50

>  <CG3:LigDesolv>  (700) 
3.990813

>  <CG3:Clash>  (700) 
0.697186

>  <Binding Affinity Score>  (700) 
-23.4

>  <CG4:HB>  (700) 
-2.503777

>  <FredScore>  (700) 
-4.285277

>  <CG3:Steric>  (700) 
-5.635676

>  <CG3:LigDesolvHB>  (700) 
-3.476236

>  <ID>  (700) 
17

>  <Unaligned Pharm. Score>  (700) 
35.28

>  <CG3:ProDesolv>  (700) 
2.642412

>  <IC50>  (700) 
10001

>  <COVALENT_DIST>  (700) 
7.06

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3821   19.8264   -5.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   18.7535   -5.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   18.5369   -5.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   17.2339   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   16.9909   -4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   15.5772   -4.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   15.0693   -4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   15.9146   -3.7309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   15.3675   -3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   14.0651   -3.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   13.2780   -3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   11.9099   -3.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   11.4414   -3.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   12.5254   -4.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   13.6944   -3.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   12.4714   -4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   10.3798   -3.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   11.3350   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   16.0714   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   14.9282   -4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   17.4962   -5.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   18.9988   -6.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   19.5212   -5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   20.4189   -5.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   19.8282   -4.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   19.8330   -5.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   19.4912   -6.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   20.8803   -6.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   19.7261   -4.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   19.1405   -7.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   17.3108   -5.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   16.9461   -6.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   17.5207   -3.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   17.1340   -3.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   16.4664   -5.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555   17.6275   -5.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5497   17.1847   -6.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227   17.6503   -7.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2519   16.3612   -6.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550   17.1895   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (701) 
1

>  <CG3:LigDesolv>  (701) 
3.066375

>  <CG3:Clash>  (701) 
0.189027

>  <Binding Affinity Score>  (701) 
-26.92

>  <CG4:HB>  (701) 
-2.480658

>  <FredScore>  (701) 
-12.660901

>  <CG3:Steric>  (701) 
-11.858669

>  <CG3:LigDesolvHB>  (701) 
-3.338392

>  <ID>  (701) 
18

>  <Unaligned Pharm. Score>  (701) 
37.93

>  <CG3:ProDesolv>  (701) 
1.761415

>  <IC50>  (701) 
10001

>  <COVALENT_DIST>  (701) 
7.63

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4385   20.7561   -5.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   19.6252   -5.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   19.2731   -4.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   17.9112   -4.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   17.5367   -4.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   16.0982   -4.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   15.4599   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   16.1924   -3.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   15.5203   -3.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   14.1882   -3.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   13.5170   -3.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   12.1538   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   11.8202   -3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   12.9871   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   14.0683   -3.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   13.0448   -4.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   10.7838   -3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   11.4958   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   16.1360   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   15.5322   -4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   18.0620   -5.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   19.5939   -5.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   20.1618   -4.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   21.1197   -5.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   20.3758   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   20.2982   -5.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   19.9278   -6.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   21.3703   -5.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   20.1020   -4.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   19.8221   -6.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   17.7829   -5.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   17.6029   -6.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   17.9734   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   17.7847   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   17.2302   -5.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   18.5782   -5.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289   18.2608   -6.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   18.7688   -7.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   17.5003   -6.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   18.0944   -4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (702) 
2

>  <CG3:LigDesolv>  (702) 
2.942576

>  <CG3:Clash>  (702) 
0.27215

>  <Binding Affinity Score>  (702) 
-25.02

>  <CG4:HB>  (702) 
-2.66755

>  <FredScore>  (702) 
-12.086805

>  <CG3:Steric>  (702) 
-11.322539

>  <CG3:LigDesolvHB>  (702) 
-3.4196

>  <ID>  (702) 
18

>  <Unaligned Pharm. Score>  (702) 
38.16

>  <CG3:ProDesolv>  (702) 
2.108157

>  <IC50>  (702) 
10001

>  <COVALENT_DIST>  (702) 
6.57

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8162   17.0423   -7.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   16.7942   -5.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   17.5680   -5.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   17.3092   -3.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   17.2529   -3.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   16.0495   -4.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   15.4817   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   16.2685   -3.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   15.6642   -3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   14.3543   -3.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   13.6269   -3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   12.2682   -3.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   11.8667   -4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   12.9850   -4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   14.1059   -3.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   12.9849   -4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   10.8226   -4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   11.6563   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   16.3222   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   15.6034   -4.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   18.4831   -4.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   18.7343   -5.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   18.7698   -5.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   18.7857   -6.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   19.6917   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   20.0348   -6.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   19.9848   -6.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   20.1823   -7.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   20.8716   -5.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   17.9233   -6.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   19.3696   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   18.3371   -4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   17.2051   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   18.0794   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   16.3528   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   15.5905   -5.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   15.5010   -5.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708   16.3036   -5.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9433   14.6421   -4.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   14.8114   -4.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (703) 
3

>  <CG3:LigDesolv>  (703) 
3.45602

>  <CG3:Clash>  (703) 
0.30183

>  <Binding Affinity Score>  (703) 
-26.73

>  <CG4:HB>  (703) 
-2.512253

>  <FredScore>  (703) 
-11.615446

>  <CG3:Steric>  (703) 
-11.177057

>  <CG3:LigDesolvHB>  (703) 
-3.249378

>  <ID>  (703) 
18

>  <Unaligned Pharm. Score>  (703) 
38.19

>  <CG3:ProDesolv>  (703) 
1.565391

>  <IC50>  (703) 
10001

>  <COVALENT_DIST>  (703) 
8.77

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.3398   17.5482   -5.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   18.4787   -5.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   18.3716   -5.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   17.0954   -4.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   16.9825   -4.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   15.5936   -4.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   15.1820   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   16.1042   -3.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   15.6497   -3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   14.3752   -3.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   13.5087   -3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   12.1438   -3.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   11.5805   -3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   12.5996   -4.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   13.8260   -4.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   12.4655   -4.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   10.5061   -3.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   11.6315   -3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   16.4136   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   14.8881   -4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   17.5623   -5.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   19.0395   -6.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   19.4463   -5.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   20.3120   -5.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   19.7666   -4.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   19.9738   -5.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   19.7129   -6.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   21.0027   -6.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   19.8762   -4.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   19.1755   -7.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   17.4698   -6.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   16.9933   -6.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   17.5333   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   16.9442   -3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   16.2967   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447   19.7896   -5.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192   19.8818   -7.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066   19.0031   -7.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118   20.8172   -7.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389   20.6431   -5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (704) 
4

>  <CG3:LigDesolv>  (704) 
3.511304

>  <CG3:Clash>  (704) 
0.153983

>  <Binding Affinity Score>  (704) 
-14.84

>  <CG4:HB>  (704) 
-2.184584

>  <FredScore>  (704) 
-11.434149

>  <CG3:Steric>  (704) 
-11.420862

>  <CG3:LigDesolvHB>  (704) 
-3.167053

>  <ID>  (704) 
18

>  <Unaligned Pharm. Score>  (704) 
37.81

>  <CG3:ProDesolv>  (704) 
1.673063

>  <IC50>  (704) 
10001

>  <COVALENT_DIST>  (704) 
6.37

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2746   19.6784   -6.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   18.6054   -5.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   18.3888   -5.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   17.0858   -4.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   16.8428   -4.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   15.4291   -4.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   14.9212   -4.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   15.7665   -4.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   15.2194   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   13.9171   -3.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   13.1300   -3.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   11.7618   -3.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   11.2933   -4.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   12.3773   -4.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   13.5464   -4.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   12.3233   -4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   10.2317   -4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   11.1869   -3.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   15.9234   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   14.7802   -5.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   17.3481   -6.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   18.8507   -6.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   19.3731   -5.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   20.2709   -6.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   19.6801   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   19.6849   -6.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   19.3431   -6.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   20.7322   -6.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   19.5781   -5.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   18.9924   -7.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   17.1628   -6.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   16.7980   -7.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   17.3726   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   16.9859   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   16.3183   -5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479   17.4794   -5.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4421   17.0367   -6.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   17.5023   -7.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   16.2132   -6.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474   17.0414   -4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (705) 
5

>  <CG3:LigDesolv>  (705) 
3.054508

>  <CG3:Clash>  (705) 
0.257658

>  <Binding Affinity Score>  (705) 
-27.96

>  <CG4:HB>  (705) 
-2.517545

>  <FredScore>  (705) 
-11.38619

>  <CG3:Steric>  (705) 
-10.724601

>  <CG3:LigDesolvHB>  (705) 
-3.33723

>  <ID>  (705) 
18

>  <Unaligned Pharm. Score>  (705) 
37.48

>  <CG3:ProDesolv>  (705) 
1.881021

>  <IC50>  (705) 
10001

>  <COVALENT_DIST>  (705) 
7.55

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6092   19.7169   -5.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   18.5648   -4.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   18.1093   -5.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   16.7299   -4.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   16.5975   -4.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   15.2113   -4.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   14.8108   -4.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   15.7405   -3.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   15.2968   -3.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   14.0266   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165   13.1521   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   11.7889   -3.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   11.2156   -3.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   12.2265   -4.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   13.4582   -4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   12.0838   -4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   10.1409   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   11.2840   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   16.0666   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   14.5003   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   17.1325   -6.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   18.3896   -6.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   19.0486   -5.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   19.8799   -6.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   19.4904   -4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   19.3868   -7.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   18.9082   -8.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   20.2406   -7.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   19.7281   -6.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   18.0783   -7.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   17.3412   -6.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   16.3560   -6.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   17.1677   -4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   16.3617   -3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   16.1039   -5.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055   17.5836   -4.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2049   18.0128   -3.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875   19.0658   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9561   17.3412   -3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   16.5418   -4.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (706) 
6

>  <CG3:LigDesolv>  (706) 
3.250144

>  <CG3:Clash>  (706) 
0.363532

>  <Binding Affinity Score>  (706) 
-24.17

>  <CG4:HB>  (706) 
-2.367926

>  <FredScore>  (706) 
-11.144219

>  <CG3:Steric>  (706) 
-10.836021

>  <CG3:LigDesolvHB>  (706) 
-3.310526

>  <ID>  (706) 
18

>  <Unaligned Pharm. Score>  (706) 
-1.0

>  <CG3:ProDesolv>  (706) 
1.756578

>  <IC50>  (706) 
10001

>  <COVALENT_DIST>  (706) 
8.45

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5964   19.6158   -4.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   19.6316   -5.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   18.6195   -6.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   17.4117   -5.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   17.1712   -5.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   15.9073   -4.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   15.4164   -3.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   16.2768   -3.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   15.7460   -3.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   14.4471   -3.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   13.6446   -3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   12.2753   -3.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   11.7888   -3.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   12.8623   -4.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   14.0433   -3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   12.7936   -4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   10.7235   -3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   11.7111   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   16.4618   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   15.3567   -4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   17.1568   -6.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   18.3976   -7.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   18.5992   -7.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   17.7544   -7.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   19.4884   -7.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   19.6521   -6.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   19.4916   -6.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   20.4972   -7.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   19.8672   -5.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   18.2181   -8.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   17.0757   -6.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   16.2672   -6.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   17.9639   -4.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   17.4939   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   16.5779   -5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   20.8128   -6.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   20.6420   -7.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   19.6487   -7.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   21.4705   -8.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   21.7872   -6.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (707) 
7

>  <CG3:LigDesolv>  (707) 
3.782105

>  <CG3:Clash>  (707) 
0.242757

>  <Binding Affinity Score>  (707) 
-20.59

>  <CG4:HB>  (707) 
-2.516006

>  <FredScore>  (707) 
-10.757351

>  <CG3:Steric>  (707) 
-10.752029

>  <CG3:LigDesolvHB>  (707) 
-3.499327

>  <ID>  (707) 
18

>  <Unaligned Pharm. Score>  (707) 
37.97

>  <CG3:ProDesolv>  (707) 
1.985149

>  <IC50>  (707) 
10001

>  <COVALENT_DIST>  (707) 
4.32

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.7015   15.4422   -6.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   16.1430   -5.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   16.7789   -6.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   17.6286   -5.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   17.1421   -5.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   15.8937   -4.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   15.4185   -4.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   16.2913   -3.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   15.7756   -3.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   14.4813   -3.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   13.6659   -3.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   12.2972   -3.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   11.7954   -3.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   12.8582   -4.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   14.0485   -4.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   12.7765   -4.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   10.7281   -3.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   11.7433   -3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   16.5011   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   15.3438   -4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   16.9478   -6.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   16.0802   -7.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   16.6223   -7.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   15.9042   -7.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   17.5440   -8.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   16.0133   -9.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   15.6082   -9.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   15.3722   -9.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   17.0114   -9.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   15.0696   -7.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   17.9210   -7.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   16.4534   -6.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   17.8836   -4.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   18.6735   -5.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   17.6026   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   16.3196   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414   16.8739   -3.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002   17.1870   -4.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   17.0297   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   15.9951   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (708) 
8

>  <CG3:LigDesolv>  (708) 
3.506911

>  <CG3:Clash>  (708) 
0.384006

>  <Binding Affinity Score>  (708) 
-27.54

>  <CG4:HB>  (708) 
-2.424194

>  <FredScore>  (708) 
-10.684621

>  <CG3:Steric>  (708) 
-10.775559

>  <CG3:LigDesolvHB>  (708) 
-3.229486

>  <ID>  (708) 
18

>  <Unaligned Pharm. Score>  (708) 
38.04

>  <CG3:ProDesolv>  (708) 
1.853701

>  <IC50>  (708) 
10001

>  <COVALENT_DIST>  (708) 
8.58

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7404   18.0042   -7.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   17.7035   -6.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   18.3288   -5.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   18.0041   -3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   17.7111   -3.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   16.4466   -4.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   15.6942   -3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   16.3112   -3.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   15.5305   -2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   14.1882   -2.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   13.6347   -3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   12.2941   -3.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   12.0917   -4.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   13.3211   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   14.3053   -3.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   13.4828   -4.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   11.0926   -4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   11.5667   -3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   16.0553   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   16.0987   -4.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   18.8259   -3.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   19.1538   -5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   19.4269   -5.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   19.4971   -6.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   20.3952   -5.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   20.3490   -5.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   20.1308   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   20.5489   -6.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   21.2259   -5.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   18.2995   -6.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   19.7279   -3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   18.5127   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   17.6194   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   18.8258   -3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   17.1296   -3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   16.6018   -5.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   16.7188   -5.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953   17.6116   -5.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922   15.9437   -5.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   15.7274   -5.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (709) 
9

>  <CG3:LigDesolv>  (709) 
3.53182

>  <CG3:Clash>  (709) 
0.310529

>  <Binding Affinity Score>  (709) 
-28.49

>  <CG4:HB>  (709) 
-2.538963

>  <FredScore>  (709) 
-10.524788

>  <CG3:Steric>  (709) 
-10.799174

>  <CG3:LigDesolvHB>  (709) 
-2.983308

>  <ID>  (709) 
18

>  <Unaligned Pharm. Score>  (709) 
37.75

>  <CG3:ProDesolv>  (709) 
1.954308

>  <IC50>  (709) 
10001

>  <COVALENT_DIST>  (709) 
7.44

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2597   19.9487   -3.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   19.9344   -5.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   18.8873   -5.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   17.6788   -4.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   17.3826   -4.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   16.1178   -4.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   15.5823   -3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   16.4058   -3.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   15.8322   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   14.5216   -3.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   13.7571   -3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   12.3877   -3.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   11.9460   -3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   13.0488   -3.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   14.2018   -3.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   13.0176   -4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   10.8878   -3.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   11.7948   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   16.5192   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   15.6011   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   17.3276   -6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   18.5716   -6.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   18.8305   -6.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   17.9984   -7.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   19.7224   -7.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   19.8035   -6.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   19.6021   -6.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   20.6504   -7.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   20.0416   -5.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   18.3679   -7.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   17.2064   -5.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   16.4449   -6.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   18.1644   -4.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   17.7888   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   16.8589   -5.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   21.1164   -5.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   20.9578   -7.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968   19.9736   -7.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   21.7876   -7.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   22.0815   -5.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (710) 
10

>  <CG3:LigDesolv>  (710) 
3.854451

>  <CG3:Clash>  (710) 
0.306467

>  <Binding Affinity Score>  (710) 
-22.51

>  <CG4:HB>  (710) 
-2.613974

>  <FredScore>  (710) 
-10.504107

>  <CG3:Steric>  (710) 
-10.468235

>  <CG3:LigDesolvHB>  (710) 
-3.695928

>  <ID>  (710) 
18

>  <Unaligned Pharm. Score>  (710) 
37.38

>  <CG3:ProDesolv>  (710) 
2.113114

>  <IC50>  (710) 
10001

>  <COVALENT_DIST>  (710) 
4.2

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4775   20.5590   -5.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   19.5343   -5.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   18.3979   -5.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   17.2228   -4.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   16.8061   -5.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   15.5706   -4.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   15.1506   -4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   16.0663   -3.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   15.6037   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   14.3264   -3.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   13.4665   -3.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   12.1009   -3.5320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   11.5456   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   12.5706   -4.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   13.7925   -3.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   12.4435   -4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   10.4720   -3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   11.5830   -3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   16.3626   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   14.9860   -4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   16.6140   -6.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   17.8286   -7.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   18.2140   -7.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   17.3999   -7.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   19.0864   -7.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   19.0167   -7.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   18.7234   -7.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   19.8401   -7.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   19.3385   -6.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   17.5377   -8.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   16.4066   -6.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   15.7357   -6.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   17.5776   -4.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   17.4276   -3.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   16.4236   -5.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   19.5112   -3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   20.4141   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   21.1491   -3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   20.4474   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291   18.7625   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (711) 
11

>  <CG3:LigDesolv>  (711) 
2.903794

>  <CG3:Clash>  (711) 
0.386955

>  <Binding Affinity Score>  (711) 
-22.5

>  <CG4:HB>  (711) 
-2.401946

>  <FredScore>  (711) 
-10.182381

>  <CG3:Steric>  (711) 
-9.738951

>  <CG3:LigDesolvHB>  (711) 
-3.363284

>  <ID>  (711) 
18

>  <Unaligned Pharm. Score>  (711) 
-1.0

>  <CG3:ProDesolv>  (711) 
2.031052

>  <IC50>  (711) 
10001

>  <COVALENT_DIST>  (711) 
6.19

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5581   19.2151   -5.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   18.0766   -5.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   17.7408   -5.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   16.3756   -5.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   16.3477   -5.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   14.9778   -4.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   14.6092   -4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   15.5564   -3.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   15.1436   -3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   13.8899   -3.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   12.9969   -3.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   11.6433   -3.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   11.0448   -4.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   12.0296   -4.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   13.2709   -4.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   11.8634   -5.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    9.9728   -4.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   11.1606   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   15.9267   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   14.2539   -5.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   17.0725   -6.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   18.3328   -6.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   18.8003   -5.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   19.6392   -6.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   19.1863   -4.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   19.4563   -6.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   19.1140   -7.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   20.3158   -7.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   19.7462   -6.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   18.0795   -7.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   17.3339   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   16.3914   -7.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   16.8393   -4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   15.8701   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   15.8179   -6.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   16.9776   -5.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2044   17.2433   -4.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4132   18.2517   -4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466   16.4792   -4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   15.9850   -5.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (712) 
12

>  <CG3:LigDesolv>  (712) 
3.424173

>  <CG3:Clash>  (712) 
0.402059

>  <Binding Affinity Score>  (712) 
-25.74

>  <CG4:HB>  (712) 
-2.258837

>  <FredScore>  (712) 
-10.172956

>  <CG3:Steric>  (712) 
-10.547172

>  <CG3:LigDesolvHB>  (712) 
-2.833484

>  <ID>  (712) 
18

>  <Unaligned Pharm. Score>  (712) 
-1.0

>  <CG3:ProDesolv>  (712) 
1.640303

>  <IC50>  (712) 
10001

>  <COVALENT_DIST>  (712) 
8.44

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4759   20.4545   -5.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   19.4299   -4.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   18.2934   -5.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   17.1184   -4.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   16.7016   -4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   15.4661   -4.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   15.0461   -3.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   15.9618   -3.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   15.4992   -3.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   14.2219   -3.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   13.3620   -3.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   11.9964   -3.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   11.4412   -3.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   12.4662   -3.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   13.6880   -3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   12.3391   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   10.3675   -3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   11.4785   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   16.2581   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   14.8815   -3.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   16.5096   -6.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   17.7241   -7.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   18.1095   -6.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   17.2955   -7.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   18.9819   -7.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   18.9122   -7.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   18.6189   -7.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   19.7356   -7.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   19.2340   -6.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   17.4333   -8.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   16.3021   -6.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   15.6313   -6.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   17.4731   -4.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   17.3232   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   16.3191   -5.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   19.4068   -3.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   20.3096   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   21.0446   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   20.3430   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   18.6580   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (713) 
13

>  <CG3:LigDesolv>  (713) 
2.957408

>  <CG3:Clash>  (713) 
0.430826

>  <Binding Affinity Score>  (713) 
-23.27

>  <CG4:HB>  (713) 
-2.441839

>  <FredScore>  (713) 
-10.065283

>  <CG3:Steric>  (713) 
-9.609471

>  <CG3:LigDesolvHB>  (713) 
-3.407602

>  <ID>  (713) 
18

>  <Unaligned Pharm. Score>  (713) 
-1.0

>  <CG3:ProDesolv>  (713) 
2.005395

>  <IC50>  (713) 
10001

>  <COVALENT_DIST>  (713) 
6.36

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.9259   16.2858   -7.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   16.5792   -6.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   16.3362   -6.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   16.5907   -4.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   16.5201   -4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   15.1573   -4.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   14.8272   -4.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   15.8077   -3.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   15.4319   -3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   14.1869   -3.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   13.2595   -3.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   11.9044   -3.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   11.2660   -3.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   12.2263   -4.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   13.4937   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   12.0272   -4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   10.1866   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   11.4462   -2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   16.2411   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   14.4091   -4.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   17.0990   -6.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   16.4124   -7.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   15.6859   -7.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   14.6656   -6.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   15.5403   -8.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   17.4233   -8.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   17.8906   -8.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   16.9157   -9.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   18.1889   -8.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   15.6662   -7.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   18.1827   -6.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   16.9864   -6.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   17.1242   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   17.5802   -4.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   15.8437   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   17.2343   -5.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445   18.0097   -5.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   18.1518   -6.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8936   18.5166   -5.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018   17.0687   -4.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (714) 
14

>  <CG3:LigDesolv>  (714) 
3.627956

>  <CG3:Clash>  (714) 
0.452936

>  <Binding Affinity Score>  (714) 
-24.12

>  <CG4:HB>  (714) 
-2.350313

>  <FredScore>  (714) 
-10.030732

>  <CG3:Steric>  (714) 
-10.479893

>  <CG3:LigDesolvHB>  (714) 
-3.135266

>  <ID>  (714) 
18

>  <Unaligned Pharm. Score>  (714) 
-1.0

>  <CG3:ProDesolv>  (714) 
1.853848

>  <IC50>  (714) 
10001

>  <COVALENT_DIST>  (714) 
7.94

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7818   19.8487   -4.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   19.7033   -5.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   18.5444   -4.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   17.4130   -4.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   16.1443   -5.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   15.0150   -4.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   14.7448   -4.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   15.7623   -4.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   15.4447   -3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   14.2272   -3.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   13.2609   -3.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   11.9196   -3.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   11.2307   -3.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   12.1440   -3.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   13.4343   -3.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   11.8992   -4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   10.1533   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   11.5027   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   16.2824   -3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   14.3924   -3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   15.8656   -5.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   17.0894   -6.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   18.3302   -5.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   18.1814   -4.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   19.2050   -5.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   17.3377   -7.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   16.4553   -8.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   18.1858   -8.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   17.5502   -7.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   16.8800   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   15.0074   -6.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   15.5902   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   16.2602   -5.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   17.6318   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   17.2901   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   20.8391   -5.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   21.6730   -6.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   21.5119   -6.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   22.5247   -7.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   20.9668   -5.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (715) 
15

>  <CG3:LigDesolv>  (715) 
3.087484

>  <CG3:Clash>  (715) 
0.300598

>  <Binding Affinity Score>  (715) 
-20.93

>  <CG4:HB>  (715) 
-2.176261

>  <FredScore>  (715) 
-9.985994

>  <CG3:Steric>  (715) 
-10.27446

>  <CG3:LigDesolvHB>  (715) 
-2.780413

>  <ID>  (715) 
18

>  <Unaligned Pharm. Score>  (715) 
-1.0

>  <CG3:ProDesolv>  (715) 
1.857059

>  <IC50>  (715) 
10001

>  <COVALENT_DIST>  (715) 
2.55

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.1649   20.6379   -3.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   20.8050   -4.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   19.8526   -4.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   18.5463   -4.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   17.4249   -5.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   16.1449   -4.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   15.4925   -3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   16.2117   -3.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   15.5261   -3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   14.1920   -3.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   13.5346   -3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   12.1733   -3.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   11.8553   -3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   13.0303   -4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   14.1005   -3.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   13.1005   -4.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   10.8227   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   11.5066   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   16.1313   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   15.7075   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   17.5997   -5.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   19.0429   -5.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   20.0655   -5.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   21.0784   -5.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   20.0992   -6.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   19.2925   -7.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   18.5787   -6.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   20.3022   -6.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   19.1761   -7.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   19.1721   -4.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   17.2652   -6.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   16.9479   -5.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   17.4136   -5.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   18.3713   -3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   18.5890   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   22.1045   -4.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   22.7820   -5.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   22.3787   -4.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   23.7403   -5.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   22.4740   -5.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (716) 
16

>  <CG3:LigDesolv>  (716) 
3.370874

>  <CG3:Clash>  (716) 
0.230382

>  <Binding Affinity Score>  (716) 
-19.71

>  <CG4:HB>  (716) 
-2.664322

>  <FredScore>  (716) 
-9.908915

>  <CG3:Steric>  (716) 
-10.350304

>  <CG3:LigDesolvHB>  (716) 
-3.393791

>  <ID>  (716) 
18

>  <Unaligned Pharm. Score>  (716) 
38.11

>  <CG3:ProDesolv>  (716) 
2.898246

>  <IC50>  (716) 
10001

>  <COVALENT_DIST>  (716) 
3.41

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1359   19.9921   -3.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   19.9961   -4.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   18.9017   -5.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   17.6394   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   16.4465   -5.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   15.2153   -4.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   14.7541   -4.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   15.6374   -3.8319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   15.1352   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   13.8455   -3.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   13.0191   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   11.6516   -3.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   11.1365   -3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   12.1896   -4.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   13.3875   -3.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   12.0965   -4.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   10.0679   -3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   11.1068   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   15.8689   -3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   14.6656   -4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   16.3942   -5.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   17.7477   -6.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   18.9202   -6.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   19.8704   -5.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   18.9726   -7.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   17.7994   -7.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   16.9796   -7.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155   18.7443   -7.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   17.7113   -8.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   17.8401   -5.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   16.0294   -7.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   15.6626   -5.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   16.5182   -5.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   17.6266   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   17.6045   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   21.2462   -5.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   22.0739   -5.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   21.8259   -5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   23.0054   -6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   21.4589   -5.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (717) 
17

>  <CG3:LigDesolv>  (717) 
3.359059

>  <CG3:Clash>  (717) 
0.29708

>  <Binding Affinity Score>  (717) 
-22.6

>  <CG4:HB>  (717) 
-2.441967

>  <FredScore>  (717) 
-9.90414

>  <CG3:Steric>  (717) 
-10.005572

>  <CG3:LigDesolvHB>  (717) 
-3.344692

>  <ID>  (717) 
18

>  <Unaligned Pharm. Score>  (717) 
-1.0

>  <CG3:ProDesolv>  (717) 
2.231953

>  <IC50>  (717) 
10001

>  <COVALENT_DIST>  (717) 
2.51

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5734   20.7493   -5.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   19.7116   -5.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   18.6185   -5.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   17.4616   -4.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   16.1817   -5.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   15.0380   -4.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   14.6709   -4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   15.6178   -3.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   15.2067   -3.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   13.9550   -3.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   13.0621   -3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   11.7103   -3.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   11.1116   -3.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   12.0942   -3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   13.3346   -3.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   11.9273   -3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   10.0410   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   11.2291   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   15.9896   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   14.4801   -3.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   16.0024   -5.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   17.2552   -6.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   18.5025   -5.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   18.4204   -4.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   19.3964   -6.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   17.4246   -7.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   16.5412   -8.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   18.2974   -8.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358   17.5566   -7.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   17.1255   -6.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   15.1314   -6.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   15.7964   -4.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   16.2260   -5.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   17.6061   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   17.4045   -3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   19.6272   -4.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   20.5243   -3.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   21.2995   -3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   20.5138   -3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   18.8399   -5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (718) 
18

>  <CG3:LigDesolv>  (718) 
3.070997

>  <CG3:Clash>  (718) 
0.39624

>  <Binding Affinity Score>  (718) 
-24.74

>  <CG4:HB>  (718) 
-2.344349

>  <FredScore>  (718) 
-9.889967

>  <CG3:Steric>  (718) 
-9.855565

>  <CG3:LigDesolvHB>  (718) 
-3.273436

>  <ID>  (718) 
18

>  <Unaligned Pharm. Score>  (718) 
-1.0

>  <CG3:ProDesolv>  (718) 
2.116145

>  <IC50>  (718) 
10001

>  <COVALENT_DIST>  (718) 
4.32

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0954   22.0320   -4.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   20.8593   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   19.9035   -4.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   18.5525   -3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   17.5086   -4.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   16.1802   -4.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   15.5570   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   16.3010   -3.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   15.6434   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   14.3161   -2.8961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   13.6330   -3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   12.2707   -3.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   11.9227   -4.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   13.0792   -4.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   14.1688   -3.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   13.1246   -4.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   10.8846   -4.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   11.6226   -3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   16.2681   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   15.6847   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   17.6767   -5.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   19.1196   -6.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   20.1122   -5.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   19.9483   -4.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   21.1379   -5.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   19.4578   -7.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   18.7599   -8.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   20.4699   -7.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   19.3859   -6.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   19.2041   -6.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   16.9803   -6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   17.4162   -5.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   17.6105   -5.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   18.4603   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   18.4083   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   20.4427   -3.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   21.0594   -2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   21.8525   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   20.7978   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   19.6479   -3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (719) 
19

>  <CG3:LigDesolv>  (719) 
2.955141

>  <CG3:Clash>  (719) 
0.350165

>  <Binding Affinity Score>  (719) 
-24.47

>  <CG4:HB>  (719) 
-2.665033

>  <FredScore>  (719) 
-9.884333

>  <CG3:Steric>  (719) 
-9.694307

>  <CG3:LigDesolvHB>  (719) 
-3.31913

>  <ID>  (719) 
18

>  <Unaligned Pharm. Score>  (719) 
37.51

>  <CG3:ProDesolv>  (719) 
2.488832

>  <IC50>  (719) 
10001

>  <COVALENT_DIST>  (719) 
5.82

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8378   20.9452   -6.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   19.9075   -5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   18.8144   -5.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   17.6575   -4.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   16.3777   -5.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   15.2339   -4.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   14.8668   -4.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   15.8138   -4.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   15.4026   -3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   14.1509   -3.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   13.2580   -3.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   11.9063   -3.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   11.3075   -3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   12.2901   -3.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   13.5305   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   12.1232   -4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   10.2369   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   11.4250   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   16.1855   -3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   14.6760   -4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   16.1983   -5.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   17.4511   -6.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   18.6984   -5.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   18.6163   -4.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   19.5923   -6.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   17.6205   -7.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   16.7371   -8.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   18.4933   -8.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   17.7525   -7.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   17.3214   -6.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   15.3273   -6.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   15.9923   -5.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   16.4219   -6.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   17.8020   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   17.6004   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   19.8231   -4.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   20.7202   -3.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   21.4954   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   20.7098   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   19.0358   -5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (720) 
20

>  <CG3:LigDesolv>  (720) 
3.08123

>  <CG3:Clash>  (720) 
0.285894

>  <Binding Affinity Score>  (720) 
-20.29

>  <CG4:HB>  (720) 
-2.328793

>  <FredScore>  (720) 
-9.866825

>  <CG3:Steric>  (720) 
-9.725739

>  <CG3:LigDesolvHB>  (720) 
-3.269484

>  <ID>  (720) 
18

>  <Unaligned Pharm. Score>  (720) 
-1.0

>  <CG3:ProDesolv>  (720) 
2.090068

>  <IC50>  (720) 
10001

>  <COVALENT_DIST>  (720) 
4.03

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.1225   21.8605   -4.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   20.6878   -4.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   19.7320   -4.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   18.3810   -3.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   17.3371   -4.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   16.0087   -4.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   15.3855   -3.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   16.1295   -3.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   15.4719   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   14.1446   -2.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   13.4615   -3.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   12.0992   -3.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   11.7512   -4.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   12.9077   -4.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   13.9973   -3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   12.9531   -4.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   10.7131   -4.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   11.4511   -3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   16.0966   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   15.5132   -4.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   17.5052   -5.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   18.9481   -6.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   19.9407   -5.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   19.7768   -4.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   20.9664   -5.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   19.2862   -7.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   18.5884   -8.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   20.2984   -7.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   19.2144   -6.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   19.0326   -6.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   16.8088   -6.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   17.2447   -5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   17.4389   -5.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   18.2887   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   18.2368   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   20.2712   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   20.8878   -2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   21.6810   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   20.6263   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   19.4764   -3.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (721) 
21

>  <CG3:LigDesolv>  (721) 
2.967777

>  <CG3:Clash>  (721) 
0.384087

>  <Binding Affinity Score>  (721) 
-24.03

>  <CG4:HB>  (721) 
-2.597874

>  <FredScore>  (721) 
-9.855494

>  <CG3:Steric>  (721) 
-9.845087

>  <CG3:LigDesolvHB>  (721) 
-3.234493

>  <ID>  (721) 
18

>  <Unaligned Pharm. Score>  (721) 
-1.0

>  <CG3:ProDesolv>  (721) 
2.470097

>  <IC50>  (721) 
10001

>  <COVALENT_DIST>  (721) 
5.88

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.0854   19.7437   -4.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   19.7213   -5.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   18.6335   -5.9358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   17.3924   -5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   16.9788   -5.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   15.6869   -4.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   15.2247   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   16.1048   -3.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   15.6017   -3.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   14.3141   -2.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   13.4909   -3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   12.1261   -3.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   11.6138   -4.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   12.6661   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   13.8605   -4.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   12.5748   -4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   10.5475   -4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   11.5811   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   16.3328   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   15.0933   -4.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   16.9056   -6.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   18.1899   -7.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   18.5656   -7.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   17.7873   -7.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   19.4860   -7.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   19.3471   -6.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   19.0642   -7.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   20.2234   -7.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   19.5834   -5.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   17.9856   -8.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   16.6985   -6.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   16.0669   -7.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   17.7068   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   17.5118   -4.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   16.6280   -5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   20.9388   -6.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   22.0815   -5.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   22.1068   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999   23.0082   -6.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   20.8739   -7.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (722) 
22

>  <CG3:LigDesolv>  (722) 
3.812957

>  <CG3:Clash>  (722) 
0.330046

>  <Binding Affinity Score>  (722) 
-17.96

>  <CG4:HB>  (722) 
-2.468281

>  <FredScore>  (722) 
-9.810352

>  <CG3:Steric>  (722) 
-10.097198

>  <CG3:LigDesolvHB>  (722) 
-3.458504

>  <ID>  (722) 
18

>  <Unaligned Pharm. Score>  (722) 
37.88

>  <CG3:ProDesolv>  (722) 
2.070626

>  <IC50>  (722) 
10001

>  <COVALENT_DIST>  (722) 
3.79

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3146   20.4680   -3.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   20.5077   -4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   19.4353   -4.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   18.1531   -4.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   16.9853   -5.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   15.7335   -4.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   15.2423   -3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   16.1022   -3.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   15.5710   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   14.2722   -3.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   13.4700   -3.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   12.1009   -3.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   11.6148   -3.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   12.6885   -4.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   13.8692   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   12.6202   -4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   10.5497   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   11.5365   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   16.2865   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   15.1919   -4.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   16.9731   -5.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   18.3387   -5.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   19.4965   -5.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   20.4527   -5.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   19.5656   -6.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   18.4348   -6.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   17.6247   -6.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   19.3875   -6.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   18.3613   -7.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   18.4179   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   16.6308   -6.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   16.2409   -5.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   17.0614   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   18.1116   -3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   18.1129   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   21.7789   -5.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   22.5929   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   22.3187   -4.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   23.5387   -5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   22.0177   -5.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (723) 
23

>  <CG3:LigDesolv>  (723) 
3.33639

>  <CG3:Clash>  (723) 
0.304269

>  <Binding Affinity Score>  (723) 
-23.26

>  <CG4:HB>  (723) 
-2.601126

>  <FredScore>  (723) 
-9.78591

>  <CG3:Steric>  (723) 
-9.999465

>  <CG3:LigDesolvHB>  (723) 
-3.435836

>  <ID>  (723) 
18

>  <Unaligned Pharm. Score>  (723) 
-1.0

>  <CG3:ProDesolv>  (723) 
2.609859

>  <IC50>  (723) 
10001

>  <COVALENT_DIST>  (723) 
2.83

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.7506   20.1657   -4.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   20.1841   -5.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   19.1442   -5.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   17.9265   -4.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   16.6833   -5.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   15.4941   -4.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   14.9505   -4.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   15.7570   -4.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   15.1761   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   13.8729   -3.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   13.1252   -3.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   11.7668   -3.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   11.3415   -3.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   12.4434   -4.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   13.5791   -4.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   12.4230   -4.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   10.2939   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1708   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   15.8495   -3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   15.0394   -4.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   16.7013   -6.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   18.1106   -6.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   19.1794   -6.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   20.1818   -6.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   19.1193   -7.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   18.1740   -7.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   17.4318   -7.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   19.1640   -7.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   17.9718   -8.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   18.3207   -5.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   16.2524   -7.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   16.0699   -6.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   16.6270   -6.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   17.8629   -4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   18.0182   -4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   21.3897   -6.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   22.1059   -6.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   21.8016   -5.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   22.9997   -6.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   21.6613   -6.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (724) 
24

>  <CG3:LigDesolv>  (724) 
3.213433

>  <CG3:Clash>  (724) 
0.33577

>  <Binding Affinity Score>  (724) 
-18.88

>  <CG4:HB>  (724) 
-2.539743

>  <FredScore>  (724) 
-9.733248

>  <CG3:Steric>  (724) 
-10.376058

>  <CG3:LigDesolvHB>  (724) 
-3.336677

>  <ID>  (724) 
18

>  <Unaligned Pharm. Score>  (724) 
-1.0

>  <CG3:ProDesolv>  (724) 
2.970026

>  <IC50>  (724) 
10001

>  <COVALENT_DIST>  (724) 
2.1

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.9607   18.8705   -5.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262   17.8284   -5.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   17.1391   -6.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   15.8797   -5.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   15.9435   -5.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   14.6498   -5.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   14.4656   -4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   15.5328   -4.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   15.2987   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   14.1234   -3.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   13.1044   -3.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   11.7865   -3.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   11.0277   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   11.8718   -4.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   13.1911   -4.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   11.5628   -4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    9.9558   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   11.4291   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   16.1745   -3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   13.8388   -5.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   16.3548   -6.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   17.6385   -7.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   17.5188   -7.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   16.7201   -8.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   18.4333   -7.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   18.8840   -6.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   18.9605   -6.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   19.7710   -7.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   18.8136   -5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   17.7510   -8.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   16.4837   -6.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   15.5499   -7.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   16.6688   -4.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   15.6595   -4.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   15.0839   -6.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   17.2702   -4.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523   16.9338   -4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8510   17.0715   -4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375   16.5193   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431   17.1482   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (725) 
25

>  <CG3:LigDesolv>  (725) 
3.415826

>  <CG3:Clash>  (725) 
0.351863

>  <Binding Affinity Score>  (725) 
-17.87

>  <CG4:HB>  (725) 
-1.988145

>  <FredScore>  (725) 
-9.461167

>  <CG3:Steric>  (725) 
-10.415422

>  <CG3:LigDesolvHB>  (725) 
-2.578975

>  <ID>  (725) 
18

>  <Unaligned Pharm. Score>  (725) 
-1.0

>  <CG3:ProDesolv>  (725) 
1.753686

>  <IC50>  (725) 
10001

>  <COVALENT_DIST>  (725) 
8.6

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.2603   17.9532   -6.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   18.7777   -6.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   18.5707   -6.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   17.3303   -5.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   17.0588   -5.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   15.6668   -5.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   15.1891   -4.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   16.0450   -4.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   15.5277   -3.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   14.2466   -3.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   13.4476   -3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   12.0950   -3.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   11.6073   -3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   12.6628   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   13.8340   -4.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   12.5887   -4.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   10.5539   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   11.5425   -2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   16.2395   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   15.0105   -5.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   17.4055   -6.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   18.8795   -7.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   19.5177   -6.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   20.3678   -7.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   19.9229   -5.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   19.7099   -6.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   19.2823   -7.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   20.7323   -7.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   19.7113   -5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   18.9100   -8.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   17.1998   -6.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   16.7738   -7.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   17.6699   -4.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   17.3520   -4.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   16.5117   -6.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   20.0649   -7.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550   20.0595   -8.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   19.1204   -9.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   20.9728   -9.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   20.9807   -6.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (726) 
26

>  <CG3:LigDesolv>  (726) 
3.315327

>  <CG3:Clash>  (726) 
0.336864

>  <Binding Affinity Score>  (726) 
-26.37

>  <CG4:HB>  (726) 
-2.455967

>  <FredScore>  (726) 
-9.314955

>  <CG3:Steric>  (726) 
-9.623837

>  <CG3:LigDesolvHB>  (726) 
-3.059763

>  <ID>  (726) 
18

>  <Unaligned Pharm. Score>  (726) 
38.11

>  <CG3:ProDesolv>  (726) 
2.172421

>  <IC50>  (726) 
10001

>  <COVALENT_DIST>  (726) 
4.74

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.2575   20.0189   -5.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   20.0313   -5.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   19.0169   -5.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   17.8583   -4.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   16.5594   -5.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   15.4260   -4.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   14.9686   -4.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   15.8380   -3.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   15.3403   -3.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   14.0675   -3.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   13.2544   -3.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   11.9055   -3.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   11.3999   -3.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   12.4401   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   13.6202   -3.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   12.3503   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   10.3463   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   11.3667   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   16.0625   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   14.9459   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   16.4715   -5.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   17.7296   -6.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   18.9925   -5.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   18.9973   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   19.8884   -6.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   17.7891   -8.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   16.8989   -8.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   18.6706   -8.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   17.8407   -7.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   17.6787   -6.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   15.5801   -6.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   16.3551   -5.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   16.5129   -6.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   17.9323   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   17.8873   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   21.2044   -6.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   21.8615   -6.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   21.5328   -6.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   22.7299   -7.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   21.5019   -6.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (727) 
27

>  <CG3:LigDesolv>  (727) 
3.27375

>  <CG3:Clash>  (727) 
0.344052

>  <Binding Affinity Score>  (727) 
-22.09

>  <CG4:HB>  (727) 
-2.514148

>  <FredScore>  (727) 
-9.217991

>  <CG3:Steric>  (727) 
-9.217792

>  <CG3:LigDesolvHB>  (727) 
-3.537039

>  <ID>  (727) 
18

>  <Unaligned Pharm. Score>  (727) 
-1.0

>  <CG3:ProDesolv>  (727) 
2.433187

>  <IC50>  (727) 
10001

>  <COVALENT_DIST>  (727) 
1.45

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5248   15.3303   -6.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   16.1052   -6.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   16.5643   -6.7565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   17.4943   -6.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   16.9106   -6.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   15.8222   -5.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   15.3756   -4.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   16.2405   -4.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   15.7539   -3.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   14.4965   -3.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   13.6871   -3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   12.3527   -3.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   11.8467   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   12.8717   -4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   14.0428   -4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   12.7778   -4.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   10.8035   -3.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   11.8236   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   16.4722   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   15.3682   -4.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   16.4076   -7.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   15.4640   -8.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   16.1112   -8.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   15.3673   -8.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   16.9081   -8.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   15.0844   -9.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   14.6090   -9.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   14.3937   -9.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   15.9779  -10.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   14.5509   -7.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   17.2558   -8.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   15.8582   -7.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   17.6894   -5.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   18.4549   -6.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   17.6953   -5.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   16.5793   -4.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015   17.2549   -4.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   17.4485   -5.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   17.6284   -3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   16.3670   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (728) 
28

>  <CG3:LigDesolv>  (728) 
3.587845

>  <CG3:Clash>  (728) 
0.480311

>  <Binding Affinity Score>  (728) 
-27.24

>  <CG4:HB>  (728) 
-2.366901

>  <FredScore>  (728) 
-9.081617

>  <CG3:Steric>  (728) 
-9.860192

>  <CG3:LigDesolvHB>  (728) 
-2.886099

>  <ID>  (728) 
18

>  <Unaligned Pharm. Score>  (728) 
37.74

>  <CG3:ProDesolv>  (728) 
1.963419

>  <IC50>  (728) 
10001

>  <COVALENT_DIST>  (728) 
7.93

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.3705   20.6880   -3.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   20.9233   -4.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   19.9984   -4.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   18.6527   -3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   17.5923   -4.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   16.2745   -4.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   15.6188   -3.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   16.3347   -3.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   15.6460   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   14.3116   -3.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   13.6574   -3.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   12.2966   -3.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   11.9822   -4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   13.1592   -4.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   14.2267   -3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   13.2323   -4.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   10.9506   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   11.6278   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   16.2487   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   15.8119   -4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   17.7903   -5.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   19.2296   -6.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   20.2377   -4.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   20.1156   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   21.2602   -5.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   19.5128   -7.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   18.8058   -8.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   20.5245   -7.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   19.4114   -7.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   19.3426   -6.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   17.0790   -6.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   17.5719   -4.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   17.6515   -5.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   18.5364   -3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   18.5501   -2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   22.2825   -4.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   22.9773   -5.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   22.5434   -5.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   23.9798   -5.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   22.6810   -4.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (729) 
29

>  <CG3:LigDesolv>  (729) 
3.073041

>  <CG3:Clash>  (729) 
0.354671

>  <Binding Affinity Score>  (729) 
-20.44

>  <CG4:HB>  (729) 
-2.677312

>  <FredScore>  (729) 
-9.048242

>  <CG3:Steric>  (729) 
-9.265786

>  <CG3:LigDesolvHB>  (729) 
-3.376889

>  <ID>  (729) 
18

>  <Unaligned Pharm. Score>  (729) 
37.68

>  <CG3:ProDesolv>  (729) 
2.844034

>  <IC50>  (729) 
10001

>  <COVALENT_DIST>  (729) 
3.31

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.3160   19.0062   -8.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   19.6672   -7.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   19.1259   -5.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   17.6699   -5.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   17.1833   -4.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   17.9388   -3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   19.4665   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   19.8772   -4.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   19.6357   -4.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   20.9571   -4.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   19.9911   -3.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   19.7147   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   21.0746   -3.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   19.5604   -4.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   19.9244   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   17.6404   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   17.6629   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   15.7666   -4.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   15.2187   -4.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   16.0244   -3.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   15.4392   -3.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   14.1325   -3.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   13.3858   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   12.0246   -3.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   11.6014   -3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   12.7077   -4.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   13.8439   -3.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   12.6899   -4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   10.5522   -3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   11.4253   -3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   16.1121   -3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   15.1470   -4.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   17.3314   -5.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   17.1706   -6.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   17.4355   -5.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   21.1382   -7.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   21.6963   -8.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   21.0725   -9.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   22.7706   -8.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   21.7267   -6.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 18  1  0
  5 33  1  0
  6  7  1  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 18 19  1  0
 18 32  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 21 22  2  0
 21 31  1  0
 22 23  1  0
 23 24  1  0
 23 27  2  0
 24 25  1  0
 24 30  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 26 28  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (730) 
30

>  <AlignmentState>  (730) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (730) 
3.523259

>  <CG3:Clash>  (730) 
0.520441

>  <Binding Affinity Score>  (730) 
-22.05

>  <CG4:HB>  (730) 
-2.535764

>  <FredScore>  (730) 
-8.939389

>  <CG3:Steric>  (730) 
-9.071097

>  <CG3:LigDesolvHB>  (730) 
-3.494369

>  <ID>  (730) 
18

>  <Unaligned Pharm. Score>  (730) 
47.7

>  <CG3:ProDesolv>  (730) 
2.118142

>  <IC50>  (730) 
10001

>  <COVALENT_DIST>  (730) 
0.7

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7027   19.1132   -4.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   19.5240   -5.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   18.7742   -5.9415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   17.3769   -5.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   17.1412   -5.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   15.7322   -5.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   15.2416   -4.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   16.0998   -3.9361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   15.5694   -3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   14.2729   -3.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   13.4724   -3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   12.1058   -3.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   11.6210   -4.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   12.6927   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   13.8711   -4.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   12.6247   -5.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   10.5579   -4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   11.5423   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   16.2834   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   15.0738   -5.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   17.6078   -6.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   19.0524   -6.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   19.2252   -7.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   18.5982   -7.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   20.2523   -7.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   20.0748   -5.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   19.9506   -5.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   21.0813   -6.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   19.9258   -4.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   19.2381   -7.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   17.5153   -6.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   16.9527   -7.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   17.6880   -4.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   17.1073   -4.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   16.7567   -6.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   20.9132   -5.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   21.4469   -5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167   20.8630   -4.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   22.4618   -5.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   21.4634   -6.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (731) 
31

>  <CG3:LigDesolv>  (731) 
3.928537

>  <CG3:Clash>  (731) 
0.282974

>  <Binding Affinity Score>  (731) 
-19.2

>  <CG4:HB>  (731) 
-2.257207

>  <FredScore>  (731) 
-8.81223

>  <CG3:Steric>  (731) 
-10.199205

>  <CG3:LigDesolvHB>  (731) 
-2.950001

>  <ID>  (731) 
18

>  <Unaligned Pharm. Score>  (731) 
38.08

>  <CG3:ProDesolv>  (731) 
2.382672

>  <IC50>  (731) 
10001

>  <COVALENT_DIST>  (731) 
5.12

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0819   15.9605   -4.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   16.2864   -5.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   17.0632   -5.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   17.6314   -4.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   17.2302   -4.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   15.8182   -4.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   15.2399   -4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   16.0069   -3.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   15.3932   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   14.0910   -3.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   13.3834   -3.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   12.0368   -3.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   11.6548   -3.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   12.7729   -3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   13.8739   -3.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   12.7858   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   10.6227   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   11.4206   -2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   16.0353   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   15.2274   -4.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   17.5258   -6.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   16.9408   -7.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   17.3779   -6.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   16.8238   -7.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   18.4326   -7.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   17.3614   -8.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   17.0264   -8.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   16.9153   -9.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   18.4447   -8.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   15.8572   -7.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   18.6076   -6.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   17.0861   -6.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   17.7909   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   18.7270   -4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   17.2635   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   15.8165   -6.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   14.5036   -6.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   13.8001   -5.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   14.0980   -7.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   16.5489   -7.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (732) 
32

>  <CG3:LigDesolv>  (732) 
3.956903

>  <CG3:Clash>  (732) 
0.580883

>  <Binding Affinity Score>  (732) 
-25.36

>  <CG4:HB>  (732) 
-2.633802

>  <FredScore>  (732) 
-8.780167

>  <CG3:Steric>  (732) 
-8.963163

>  <CG3:LigDesolvHB>  (732) 
-3.655972

>  <ID>  (732) 
18

>  <Unaligned Pharm. Score>  (732) 
-1.0

>  <CG3:ProDesolv>  (732) 
1.934985

>  <IC50>  (732) 
10001

>  <COVALENT_DIST>  (732) 
8.56

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6149   19.1376   -4.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   19.0801   -5.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   18.0136   -6.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   16.8363   -5.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   16.5452   -5.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   15.3070   -4.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   14.9744   -4.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   15.9517   -3.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   15.5735   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   14.3291   -3.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   13.4051   -3.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   12.0514   -3.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   11.4164   -4.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   12.3776   -4.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   13.6419   -4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   12.1810   -4.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   10.3385   -4.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   11.5918   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   16.3802   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   14.6525   -4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   16.4382   -6.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   17.6489   -7.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   17.9056   -7.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   17.0546   -8.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   18.7745   -8.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   18.8988   -7.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   18.6973   -7.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   19.7204   -8.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   19.1751   -6.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   17.4066   -8.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   16.3216   -6.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   15.5354   -7.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   17.3495   -5.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   16.9839   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   15.9977   -5.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   20.2290   -6.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   21.4344   -6.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   21.5595   -5.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   22.3159   -6.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   20.0645   -7.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (733) 
33

>  <CG3:LigDesolv>  (733) 
3.77843

>  <CG3:Clash>  (733) 
0.355218

>  <Binding Affinity Score>  (733) 
-17.62

>  <CG4:HB>  (733) 
-2.332027

>  <FredScore>  (733) 
-8.759295

>  <CG3:Steric>  (733) 
-9.474787

>  <CG3:LigDesolvHB>  (733) 
-3.134792

>  <ID>  (733) 
18

>  <Unaligned Pharm. Score>  (733) 
37.38

>  <CG3:ProDesolv>  (733) 
2.048664

>  <IC50>  (733) 
10001

>  <COVALENT_DIST>  (733) 
4.28

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7732   18.7594   -8.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   19.3418   -7.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   18.7597   -5.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   17.3513   -5.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   16.6386   -4.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   15.2460   -4.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   14.8218   -4.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   15.7340   -3.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   15.2673   -3.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   13.9890   -3.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   13.1327   -3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   11.7671   -3.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   11.2160   -3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   12.2439   -4.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   13.4630   -4.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   12.1203   -4.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   10.1431   -4.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   11.2465   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   16.0235   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   14.5478   -4.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   17.2902   -3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   18.7397   -3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   19.4675   -4.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   20.4564   -4.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   19.6843   -4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   19.5013   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   18.9856   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   20.5080   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   19.5574   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   18.7112   -3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   17.2499   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   16.7093   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   16.6658   -5.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   16.8412   -6.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   17.3405   -5.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   20.7596   -7.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   21.5178   -8.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   21.0929   -8.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   22.5644   -8.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   21.1471   -6.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (734) 
34

>  <CG3:LigDesolv>  (734) 
3.862108

>  <CG3:Clash>  (734) 
0.557789

>  <Binding Affinity Score>  (734) 
-22.26

>  <CG4:HB>  (734) 
-2.425014

>  <FredScore>  (734) 
-8.614118

>  <CG3:Steric>  (734) 
-9.189234

>  <CG3:LigDesolvHB>  (734) 
-3.253803

>  <ID>  (734) 
18

>  <Unaligned Pharm. Score>  (734) 
-1.0

>  <CG3:ProDesolv>  (734) 
1.834036

>  <IC50>  (734) 
10001

>  <COVALENT_DIST>  (734) 
1.16

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3670   18.6158   -6.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   17.7363   -6.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   16.6162   -6.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   15.6149   -5.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   15.3888   -5.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   14.3053   -4.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   14.1231   -4.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   15.1948   -4.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   14.9625   -3.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   13.7852   -3.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   12.7617   -3.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   11.4407   -3.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   10.6777   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   11.5222   -4.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   12.8461   -4.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   11.2103   -4.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    9.6029   -3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   11.0840   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   15.8420   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   13.6484   -4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   15.0545   -7.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   16.0768   -8.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   16.2827   -7.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   15.3474   -8.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   17.0209   -8.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   17.4049   -8.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   17.2319   -8.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   18.0862   -8.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   17.8489   -7.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   15.6654   -9.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   14.9875   -7.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   14.0660   -7.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   16.2942   -5.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   15.9265   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   14.6926   -5.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   17.8806   -4.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   18.9553   -4.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   19.7056   -4.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   19.1168   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   17.1109   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (735) 
35

>  <CG3:LigDesolv>  (735) 
3.146547

>  <CG3:Clash>  (735) 
0.562911

>  <Binding Affinity Score>  (735) 
-16.45

>  <CG4:HB>  (735) 
-2.014986

>  <FredScore>  (735) 
-8.567954

>  <CG3:Steric>  (735) 
-8.992227

>  <CG3:LigDesolvHB>  (735) 
-3.194271

>  <ID>  (735) 
18

>  <Unaligned Pharm. Score>  (735) 
-1.0

>  <CG3:ProDesolv>  (735) 
1.924071

>  <IC50>  (735) 
10001

>  <COVALENT_DIST>  (735) 
6.73

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7575   20.5360   -5.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   19.4052   -4.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   18.6007   -5.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   17.2507   -5.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   17.0638   -5.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   15.6885   -4.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   15.2823   -4.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   16.1962   -4.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   15.7476   -3.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   14.4862   -3.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   13.6273   -3.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   12.2761   -3.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   11.7173   -3.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   12.7252   -4.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   13.9401   -4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   12.5914   -4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   10.6535   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   11.7698   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   16.5047   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   14.9896   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   17.4238   -6.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   18.8146   -6.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   18.9443   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   18.2327   -7.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342   19.9349   -7.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   19.9386   -6.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   19.8404   -6.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   20.9022   -6.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   19.8793   -5.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   18.9118   -8.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   17.3716   -6.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   16.6842   -7.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   17.7013   -4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   17.0615   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   16.5463   -5.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   18.8652   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   18.7314   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   19.0170   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   18.3410   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   18.5918   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (736) 
36

>  <CG3:LigDesolv>  (736) 
3.068472

>  <CG3:Clash>  (736) 
0.465214

>  <Binding Affinity Score>  (736) 
-24.72

>  <CG4:HB>  (736) 
-2.43264

>  <FredScore>  (736) 
-8.456519

>  <CG3:Steric>  (736) 
-8.470763

>  <CG3:LigDesolvHB>  (736) 
-3.365406

>  <ID>  (736) 
18

>  <Unaligned Pharm. Score>  (736) 
37.68

>  <CG3:ProDesolv>  (736) 
2.278605

>  <IC50>  (736) 
10001

>  <COVALENT_DIST>  (736) 
7.51

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4642   18.6241   -7.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   18.3233   -5.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   18.9487   -4.9651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   18.6240   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   18.3310   -3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   17.0665   -3.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   16.3141   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   16.9311   -2.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   16.1504   -2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   14.8081   -2.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   14.2546   -3.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   12.9140   -3.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   12.7116   -3.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   13.9409   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   14.9252   -3.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   14.1027   -4.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   11.7124   -4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   12.1866   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   16.6752   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   16.7186   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   19.4457   -3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   19.7737   -5.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   20.0468   -5.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   20.1170   -6.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   21.0150   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   20.9689   -5.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   20.7507   -5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   21.1688   -6.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   21.8458   -5.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   18.9193   -5.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   20.3478   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   19.1326   -3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   18.2392   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   19.4456   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   17.7495   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   17.2217   -5.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590   17.3387   -5.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   18.2315   -5.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   16.5636   -4.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   16.3473   -4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (737) 
37

>  <CG3:LigDesolv>  (737) 
3.335314

>  <CG3:Clash>  (737) 
0.417709

>  <Binding Affinity Score>  (737) 
-21.2

>  <CG4:HB>  (737) 
-2.403195

>  <FredScore>  (737) 
-8.350996

>  <CG3:Steric>  (737) 
-8.921648

>  <CG3:LigDesolvHB>  (737) 
-3.112453

>  <ID>  (737) 
18

>  <Unaligned Pharm. Score>  (737) 
35.81

>  <CG3:ProDesolv>  (737) 
2.333278

>  <IC50>  (737) 
10001

>  <COVALENT_DIST>  (737) 
6.9

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.5376   21.3315   -3.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   20.1341   -3.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   19.1085   -4.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   17.7175   -3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   17.0108   -5.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   15.6083   -4.9862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   15.1259   -4.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   15.9866   -4.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   15.4643   -3.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   14.1741   -3.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   13.3708   -3.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   12.0090   -3.4875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   11.5193   -3.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   12.5830   -4.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   13.7613   -4.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   12.5096   -4.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   10.4589   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   11.4518   -3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   16.1801   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   14.9482   -5.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   17.1447   -6.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   18.6054   -6.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   19.2611   -5.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   18.7599   -4.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   20.3024   -5.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   19.4118   -7.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   18.9428   -8.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   20.4254   -7.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   19.4456   -6.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   18.5970   -7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   16.7124   -7.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   16.5682   -5.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   17.4480   -5.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   17.6733   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   17.2324   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   19.7634   -2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   20.2393   -2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   20.8869   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   20.0025   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   19.1148   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (738) 
38

>  <CG3:LigDesolv>  (738) 
3.136407

>  <CG3:Clash>  (738) 
0.676166

>  <Binding Affinity Score>  (738) 
-26.27

>  <CG4:HB>  (738) 
-2.603145

>  <FredScore>  (738) 
-8.034329

>  <CG3:Steric>  (738) 
-7.832399

>  <CG3:LigDesolvHB>  (738) 
-3.456099

>  <ID>  (738) 
18

>  <Unaligned Pharm. Score>  (738) 
-1.0

>  <CG3:ProDesolv>  (738) 
2.044741

>  <IC50>  (738) 
10001

>  <COVALENT_DIST>  (738) 
5.73

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.5553   17.6332   -4.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   17.4585   -5.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   16.4023   -6.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   15.3789   -5.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   15.2420   -5.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   14.1391   -4.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   14.0053   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   15.1096   -4.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   14.9242   -3.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   13.7666   -3.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   12.7090   -3.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   11.3963   -3.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   10.5902   -4.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   11.3985   -4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   12.7441   -4.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   11.0487   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    9.5146   -3.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   11.0723   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   15.8288   -3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   13.4301   -4.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   15.0038   -7.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   16.0451   -8.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   16.1576   -7.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   15.2071   -8.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   16.9083   -8.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   17.4075   -7.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   17.3021   -8.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   18.1040   -8.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   17.7934   -6.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   15.6943   -9.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   15.0009   -7.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   14.0101   -7.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   16.1572   -5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   15.6240   -4.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   14.4393   -5.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   18.4451   -6.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   19.7238   -6.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   20.0249   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737   20.4941   -7.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532   18.1063   -7.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (739) 
39

>  <CG3:LigDesolv>  (739) 
3.930233

>  <CG3:Clash>  (739) 
0.452998

>  <Binding Affinity Score>  (739) 
-12.25

>  <CG4:HB>  (739) 
-1.91142

>  <FredScore>  (739) 
-8.028234

>  <CG3:Steric>  (739) 
-9.354859

>  <CG3:LigDesolvHB>  (739) 
-3.137973

>  <ID>  (739) 
18

>  <Unaligned Pharm. Score>  (739) 
-1.0

>  <CG3:ProDesolv>  (739) 
1.992788

>  <IC50>  (739) 
10001

>  <COVALENT_DIST>  (739) 
6.04

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0154   18.4617   -5.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   18.3214   -6.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   17.2388   -6.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   16.1448   -5.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   15.9105   -5.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   14.7447   -4.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   14.5036   -4.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   15.5436   -4.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   15.2539   -3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   14.0454   -3.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   13.0558   -3.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   11.7163   -3.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   10.9993   -3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   11.8927   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   13.1995   -4.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   11.6240   -4.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    9.9186   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   11.3183   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   16.1091   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   14.0727   -4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   15.7071   -7.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   16.8272   -8.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   17.0335   -8.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   16.1302   -8.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   17.8395   -8.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   18.1327   -7.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   17.9633   -7.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   18.8868   -8.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   18.4843   -6.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   16.5097   -9.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   15.6332   -7.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   14.7537   -7.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   16.7744   -5.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   16.3630   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   15.2537   -6.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   19.3823   -7.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   20.6269   -7.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   20.8470   -6.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   21.4480   -7.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095   19.1237   -8.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (740) 
40

>  <CG3:LigDesolv>  (740) 
3.754385

>  <CG3:Clash>  (740) 
0.387484

>  <Binding Affinity Score>  (740) 
-11.74

>  <CG4:HB>  (740) 
-2.066756

>  <FredScore>  (740) 
-7.916903

>  <CG3:Steric>  (740) 
-9.394774

>  <CG3:LigDesolvHB>  (740) 
-2.702997

>  <ID>  (740) 
18

>  <Unaligned Pharm. Score>  (740) 
-1.0

>  <CG3:ProDesolv>  (740) 
2.105757

>  <IC50>  (740) 
10001

>  <COVALENT_DIST>  (740) 
4.71

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3119   18.2385   -4.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   19.0931   -4.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   18.8177   -5.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   17.4229   -5.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   17.1294   -4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   15.7912   -5.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   15.2193   -4.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   16.0050   -4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   15.3968   -3.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   14.0840   -3.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   13.3580   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   11.9970   -3.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   11.5980   -4.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   12.7200   -4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   13.8408   -4.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   12.7224   -5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   10.5528   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   11.3822   -3.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   16.0540   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   15.2475   -5.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   18.1355   -5.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   19.5947   -4.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   19.8053   -5.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   19.6578   -6.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   20.8329   -5.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   20.0150   -3.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   19.8872   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   21.0593   -3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   19.3999   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   20.2380   -5.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   17.9637   -4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   17.9793   -6.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   17.1751   -3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   16.7400   -5.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   17.2769   -6.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   20.5094   -4.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   20.8381   -4.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   20.0715   -5.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098   21.8610   -4.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   21.2453   -4.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (741) 
41

>  <CG3:LigDesolv>  (741) 
3.564658

>  <CG3:Clash>  (741) 
0.472038

>  <Binding Affinity Score>  (741) 
-23.25

>  <CG4:HB>  (741) 
-2.483964

>  <FredScore>  (741) 
-7.853571

>  <CG3:Steric>  (741) 
-8.479836

>  <CG3:LigDesolvHB>  (741) 
-3.189913

>  <ID>  (741) 
18

>  <Unaligned Pharm. Score>  (741) 
38.14

>  <CG3:ProDesolv>  (741) 
2.263446

>  <IC50>  (741) 
10001

>  <COVALENT_DIST>  (741) 
6.02

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0031   15.2524   -7.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983   15.6588   -6.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   16.5719   -6.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   17.0861   -5.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   16.8720   -5.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   15.4599   -5.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   14.9746   -4.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   15.8390   -4.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   15.3136   -3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   14.0167   -3.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   13.2098   -3.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   11.8412   -3.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   11.3495   -4.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   12.4190   -4.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   13.6029   -4.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   12.3459   -5.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   10.2839   -4.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   11.2807   -3.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   16.0325   -3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   14.7968   -5.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   17.4008   -6.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   16.8633   -7.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   17.1058   -7.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   16.5749   -8.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   18.1637   -7.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   17.5084   -8.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   17.3099   -8.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   17.0957   -9.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   18.5831   -8.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   15.7944   -7.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   18.4978   -6.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   17.0929   -6.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   17.3973   -4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   18.1543   -5.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   16.5561   -4.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   15.1391   -5.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   13.8250   -5.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   13.1569   -6.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   13.3839   -4.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   15.8369   -4.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (742) 
42

>  <CG3:LigDesolv>  (742) 
3.954102

>  <CG3:Clash>  (742) 
0.584304

>  <Binding Affinity Score>  (742) 
-26.24

>  <CG4:HB>  (742) 
-2.451015

>  <FredScore>  (742) 
-7.718102

>  <CG3:Steric>  (742) 
-8.760516

>  <CG3:LigDesolvHB>  (742) 
-3.19648

>  <ID>  (742) 
18

>  <Unaligned Pharm. Score>  (742) 
37.59

>  <CG3:ProDesolv>  (742) 
2.151504

>  <IC50>  (742) 
10001

>  <COVALENT_DIST>  (742) 
9.22

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.8323   17.4060   -6.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517   18.1737   -6.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   18.0035   -6.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   16.8916   -5.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   16.6032   -5.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   15.2797   -4.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   14.8747   -4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   15.7399   -4.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   15.2947   -3.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   14.0796   -3.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   13.2675   -3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   11.9700   -2.9291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   11.4485   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   12.4261   -3.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   13.5834   -3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   12.3102   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   10.4295   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   11.4743   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   16.0122   -3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   14.6180   -4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   16.7101   -6.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   18.1027   -7.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   18.8864   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   19.6389   -7.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   19.4354   -5.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   18.9248   -7.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   18.3876   -8.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   19.8829   -7.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   19.0939   -6.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   17.9610   -8.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   16.4926   -6.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   15.9642   -7.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   17.3289   -4.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   17.0916   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   16.0080   -5.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   19.3449   -7.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   19.1461   -8.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317   18.1372   -8.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433   19.9663   -8.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   20.3355   -6.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (743) 
43

>  <CG3:LigDesolv>  (743) 
3.674126

>  <CG3:Clash>  (743) 
0.437778

>  <Binding Affinity Score>  (743) 
-21.88

>  <CG4:HB>  (743) 
-2.424514

>  <FredScore>  (743) 
-7.695493

>  <CG3:Steric>  (743) 
-8.031299

>  <CG3:LigDesolvHB>  (743) 
-3.355598

>  <ID>  (743) 
18

>  <Unaligned Pharm. Score>  (743) 
-1.0

>  <CG3:ProDesolv>  (743) 
2.004013

>  <IC50>  (743) 
10001

>  <COVALENT_DIST>  (743) 
5.85

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0094   19.8769   -5.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   18.7496   -5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   18.3807   -5.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   16.9900   -5.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   16.9259   -5.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   15.5607   -5.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   15.0847   -4.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   15.9234   -4.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   15.4086   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   14.1453   -3.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   13.3628   -3.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   12.0305   -3.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   11.5556   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   12.5987   -4.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   13.7490   -4.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   12.5304   -4.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   10.5189   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   11.4828   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   16.1063   -3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   14.9228   -6.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   17.8263   -6.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   19.2638   -6.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   19.2494   -6.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   18.8333   -7.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   20.2648   -6.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   20.0449   -4.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   20.0671   -4.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   21.0632   -5.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   19.5644   -4.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   19.7810   -7.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   17.8367   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   17.4132   -7.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   17.2434   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   16.4001   -5.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   16.5738   -6.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   17.7168   -4.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   17.9124   -3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   18.8176   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   17.1905   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   16.8271   -4.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (744) 
44

>  <CG3:LigDesolv>  (744) 
3.403725

>  <CG3:Clash>  (744) 
0.428968

>  <Binding Affinity Score>  (744) 
-24.99

>  <CG4:HB>  (744) 
-2.207408

>  <FredScore>  (744) 
-7.582201

>  <CG3:Steric>  (744) 
-8.890717

>  <CG3:LigDesolvHB>  (744) 
-2.292458

>  <ID>  (744) 
18

>  <Unaligned Pharm. Score>  (744) 
-1.0

>  <CG3:ProDesolv>  (744) 
1.975689

>  <IC50>  (744) 
10001

>  <COVALENT_DIST>  (744) 
7.6

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.1228   17.2362   -4.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   18.1119   -5.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   17.9001   -5.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   16.5422   -5.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   16.5068   -5.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   15.1917   -5.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   14.8335   -4.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   15.7699   -4.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   15.3682   -4.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   14.1353   -3.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   13.2520   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   11.9195   -3.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   11.3257   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   12.2918   -4.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   13.5168   -4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   12.1242   -4.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   10.2699   -3.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   11.4476   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   16.1423   -3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   14.4993   -5.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   17.5563   -5.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   18.9622   -5.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   18.9147   -6.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   18.6220   -7.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   19.9050   -6.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   19.5874   -4.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   19.6391   -3.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   20.5909   -4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   18.9805   -3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   19.6037   -6.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   17.5763   -5.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   17.2758   -6.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   16.6962   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   15.8384   -5.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   16.2472   -6.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   19.4840   -5.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3001   19.6515   -5.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9573   18.7887   -5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   20.6341   -5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   20.3193   -5.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (745) 
45

>  <CG3:LigDesolv>  (745) 
3.785306

>  <CG3:Clash>  (745) 
0.49522

>  <Binding Affinity Score>  (745) 
-17.3

>  <CG4:HB>  (745) 
-2.199486

>  <FredScore>  (745) 
-7.55986

>  <CG3:Steric>  (745) 
-7.931919

>  <CG3:LigDesolvHB>  (745) 
-3.331561

>  <ID>  (745) 
18

>  <Unaligned Pharm. Score>  (745) 
37.21

>  <CG3:ProDesolv>  (745) 
1.62258

>  <IC50>  (745) 
10001

>  <COVALENT_DIST>  (745) 
7.13

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0187   18.2408   -4.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   18.9828   -5.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   18.6032   -5.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   17.2164   -5.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   17.1703   -5.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   15.8059   -5.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   15.3521   -4.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   16.2029   -4.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   15.7097   -3.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   14.4577   -3.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   13.6623   -3.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   12.3365   -3.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   11.8440   -3.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   12.8691   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   14.0262   -4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   12.7844   -4.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   10.8093   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   11.8043   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   16.4167   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   15.1516   -5.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   18.0551   -6.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   19.4870   -6.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   19.4554   -6.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   19.0155   -7.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   20.4672   -6.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   20.2990   -4.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   20.3324   -4.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   21.3123   -5.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   19.8345   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   19.9888   -7.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   18.0799   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   17.6189   -7.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   17.5123   -4.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   16.6392   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   16.7764   -6.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   20.3751   -5.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820   21.3030   -4.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   21.0304   -3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   22.3418   -4.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   20.6080   -5.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (746) 
46

>  <CG3:LigDesolv>  (746) 
4.09176

>  <CG3:Clash>  (746) 
0.440946

>  <Binding Affinity Score>  (746) 
-22.19

>  <CG4:HB>  (746) 
-2.373686

>  <FredScore>  (746) 
-6.865039

>  <CG3:Steric>  (746) 
-8.670641

>  <CG3:LigDesolvHB>  (746) 
-2.740688

>  <ID>  (746) 
18

>  <Unaligned Pharm. Score>  (746) 
37.67

>  <CG3:ProDesolv>  (746) 
2.38727

>  <IC50>  (746) 
10001

>  <COVALENT_DIST>  (746) 
5.36

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.9888   21.0558   -4.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   19.8796   -4.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   18.7823   -4.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   17.4300   -4.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   16.6055   -5.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   15.2394   -5.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   14.8322   -4.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   15.7362   -4.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   15.2871   -3.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   14.0340   -3.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   13.1847   -3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   11.8434   -3.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   11.2927   -3.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   12.2957   -4.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   13.4993   -4.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   12.1662   -4.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   10.2374   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   11.3384   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   16.0361   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   14.5480   -5.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   16.6178   -6.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   18.0439   -7.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   18.8232   -6.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   18.3545   -5.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   19.8410   -6.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   18.7877   -8.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   18.2296   -8.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   19.7750   -8.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   18.8917   -7.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   17.9616   -7.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   16.0997   -7.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   16.0612   -6.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   17.0174   -6.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   17.4687   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   16.9801   -4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   19.6186   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   20.0897   -3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   20.6539   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   19.9305   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   19.0516   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (747) 
47

>  <CG3:LigDesolv>  (747) 
3.254447

>  <CG3:Clash>  (747) 
0.599234

>  <Binding Affinity Score>  (747) 
-24.89

>  <CG4:HB>  (747) 
-2.336944

>  <FredScore>  (747) 
-6.79838

>  <CG3:Steric>  (747) 
-7.478511

>  <CG3:LigDesolvHB>  (747) 
-2.868448

>  <ID>  (747) 
18

>  <Unaligned Pharm. Score>  (747) 
-1.0

>  <CG3:ProDesolv>  (747) 
2.031842

>  <IC50>  (747) 
10001

>  <COVALENT_DIST>  (747) 
5.08

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.2555   18.6178   -3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   18.4225   -4.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   17.1702   -5.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   15.9909   -4.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   15.2372   -5.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   14.0089   -5.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   13.9527   -4.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   15.0905   -4.5978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   14.9811   -3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   13.8720   -3.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   12.7778   -3.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   11.4982   -3.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   10.6379   -3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   11.3769   -4.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   12.7355   -4.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   10.9735   -4.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    9.5775   -3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   11.2302   -2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   15.9109   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   13.1467   -5.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   14.9090   -7.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   16.1466   -7.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   16.8733   -6.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   16.2227   -5.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   17.7623   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   17.0908   -8.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   16.5578   -9.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   17.9320   -8.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   17.4596   -7.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   15.7997   -8.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   14.4526   -7.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113   14.1646   -6.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   15.8523   -6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   16.2801   -4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   15.3607   -4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   19.6026   -5.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   20.0218   -6.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   19.4987   -6.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   20.8821   -7.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   20.0980   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (748) 
48

>  <CG3:LigDesolv>  (748) 
4.077607

>  <CG3:Clash>  (748) 
0.5124

>  <Binding Affinity Score>  (748) 
-13.41

>  <CG4:HB>  (748) 
-1.777917

>  <FredScore>  (748) 
-6.586707

>  <CG3:Steric>  (748) 
-8.763765

>  <CG3:LigDesolvHB>  (748) 
-2.407586

>  <ID>  (748) 
18

>  <Unaligned Pharm. Score>  (748) 
-1.0

>  <CG3:ProDesolv>  (748) 
1.772554

>  <IC50>  (748) 
10001

>  <COVALENT_DIST>  (748) 
4.17

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.3030   16.8810   -4.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   17.4638   -5.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   16.9826   -6.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   15.6883   -5.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   15.7267   -5.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   14.4511   -5.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   14.2860   -4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   15.3561   -4.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   15.1410   -3.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   13.9828   -3.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   12.9600   -3.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   11.6561   -3.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   10.8881   -3.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   11.7119   -4.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   13.0280   -4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   11.3917   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    9.8250   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   11.3136   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   16.0186   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   13.6384   -5.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   16.0826   -7.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   16.7845   -8.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   17.6896   -7.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   18.0720   -8.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   18.5846   -7.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   17.5673   -9.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   16.8970   -9.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   18.0147   -9.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   18.3526   -8.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   16.0077   -8.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   16.7083   -6.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   15.1610   -7.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   16.4863   -5.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   15.4090   -4.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   14.9389   -6.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   18.7747   -6.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430   19.0104   -6.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1347   18.2471   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607   19.9524   -6.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   19.5104   -6.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (749) 
49

>  <CG3:LigDesolv>  (749) 
4.002395

>  <CG3:Clash>  (749) 
0.519739

>  <Binding Affinity Score>  (749) 
-19.22

>  <CG4:HB>  (749) 
-1.963523

>  <FredScore>  (749) 
-6.194427

>  <CG3:Steric>  (749) 
-8.055554

>  <CG3:LigDesolvHB>  (749) 
-2.691144

>  <ID>  (749) 
18

>  <Unaligned Pharm. Score>  (749) 
-1.0

>  <CG3:ProDesolv>  (749) 
1.99366

>  <IC50>  (749) 
10001

>  <COVALENT_DIST>  (749) 
7.18

$$$$
18
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1739   20.4226   -3.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   20.5212   -4.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   19.4620   -5.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   18.1199   -4.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   17.0597   -5.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   15.7485   -5.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   15.2724   -4.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   16.0512   -4.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   15.5391   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   14.3311   -3.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   13.6064   -3.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   12.3388   -3.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   11.9104   -3.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   12.9179   -3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   13.9977   -4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   12.8724   -4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   10.9278   -2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   11.8029   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   16.1880   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   15.1510   -5.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   17.0696   -6.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   18.3944   -6.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   19.5939   -6.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   20.5056   -6.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   19.7894   -7.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   18.5684   -8.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   17.7237   -8.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   19.4863   -8.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   18.6204   -8.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   18.3477   -5.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   16.8472   -7.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   16.2621   -6.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   17.2507   -6.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   18.0638   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   17.9635   -4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   21.8552   -5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   22.9385   -4.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   22.8330   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   23.9435   -4.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   21.9197   -6.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 31  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (750) 
50

>  <CG3:LigDesolv>  (750) 
4.012427

>  <CG3:Clash>  (750) 
0.44702

>  <Binding Affinity Score>  (750) 
-15.1

>  <CG4:HB>  (750) 
-2.440794

>  <FredScore>  (750) 
-6.085455

>  <CG3:Steric>  (750) 
-7.183049

>  <CG3:LigDesolvHB>  (750) 
-3.338716

>  <ID>  (750) 
18

>  <Unaligned Pharm. Score>  (750) 
37.49

>  <CG3:ProDesolv>  (750) 
2.417657

>  <IC50>  (750) 
10001

>  <COVALENT_DIST>  (750) 
3.1

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1203   19.3466   -7.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   19.1596   -7.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   18.0054   -6.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   16.8019   -6.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   16.5173   -4.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   15.1556   -4.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   14.7764   -4.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   15.7008   -4.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   15.2785   -3.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   14.0349   -3.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   13.1644   -3.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   11.8258   -3.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   11.2491   -3.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   12.2324   -3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   13.4506   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   12.0806   -4.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   10.1916   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   11.3391   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   16.0434   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   14.4514   -4.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   16.7109   -4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   16.8372   -6.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   17.9250   -7.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   18.8928   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   17.7224   -8.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   15.8755   -6.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   17.0554   -5.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   17.9321   -3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   18.0332   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   17.8074   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   18.8296   -4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   15.8252   -4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   17.1922   -4.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   15.9806   -7.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   16.9012   -6.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   20.2248   -7.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   21.4940   -7.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   21.7303   -7.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   22.3198   -8.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   19.9496   -8.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (751) 
1

>  <CG3:LigDesolv>  (751) 
3.771833

>  <CG3:Clash>  (751) 
0.429868

>  <Binding Affinity Score>  (751) 
-22.08

>  <CG4:HB>  (751) 
-2.487483

>  <FredScore>  (751) 
-10.483372

>  <CG3:Steric>  (751) 
-10.217321

>  <CG3:LigDesolvHB>  (751) 
-3.872201

>  <ID>  (751) 
19

>  <Unaligned Pharm. Score>  (751) 
-1.0

>  <CG3:ProDesolv>  (751) 
1.891933

>  <IC50>  (751) 
56

>  <COVALENT_DIST>  (751) 
1.85

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.8956   20.0527   -6.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   20.2214   -6.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   19.2386   -6.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   17.8347   -6.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   17.4095   -4.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   15.9919   -4.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   15.4647   -4.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   16.2909   -4.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   15.7252   -3.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   14.4203   -3.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   13.6527   -3.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   12.2875   -3.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   11.8410   -3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   12.9361   -4.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   14.0895   -4.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   12.8997   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   10.7851   -3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   11.7006   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   16.4142   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   15.3593   -4.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   17.7175   -4.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   19.1977   -5.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   19.5787   -6.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   20.6459   -6.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   19.0333   -7.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   19.3998   -5.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   19.8354   -4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   17.3851   -3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   17.6187   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   16.3268   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   17.9716   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   17.1118   -5.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   17.9495   -3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   17.2351   -6.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   17.6632   -6.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   21.5644   -7.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   22.6082   -6.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   22.4638   -5.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   23.6182   -6.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   21.6683   -7.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (752) 
2

>  <AlignmentState>  (752) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (752) 
3.738791

>  <CG3:Clash>  (752) 
0.399254

>  <Binding Affinity Score>  (752) 
-26.44

>  <CG4:HB>  (752) 
-2.905825

>  <FredScore>  (752) 
-10.322428

>  <CG3:Steric>  (752) 
-10.182501

>  <CG3:LigDesolvHB>  (752) 
-3.840717

>  <ID>  (752) 
19

>  <Unaligned Pharm. Score>  (752) 
46.9

>  <CG3:ProDesolv>  (752) 
2.468568

>  <IC50>  (752) 
56

>  <COVALENT_DIST>  (752) 
1.22

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0966   19.3224   -7.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   19.3392   -7.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   18.2646   -6.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   16.9247   -6.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   16.4796   -4.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   15.1114   -4.6750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   14.7576   -4.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   15.7175   -4.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   15.3188   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   14.0685   -3.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   13.1623   -3.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   11.8082   -3.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   11.1946   -3.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   12.1700   -4.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   13.4212   -4.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   11.9913   -4.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   10.1199   -3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   11.3349   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   16.1119   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   14.3806   -4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   16.5977   -4.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   18.0213   -5.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   18.4244   -6.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   19.4553   -6.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   17.7898   -7.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   18.0846   -5.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   18.7373   -4.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   16.2475   -3.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   16.3454   -3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   15.2240   -3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   16.9221   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   15.9017   -5.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   17.1120   -4.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   16.2466   -7.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   16.8918   -6.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   20.5919   -7.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   21.7076   -6.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   21.6860   -5.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   22.6575   -6.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   20.5733   -8.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (753) 
3

>  <CG3:LigDesolv>  (753) 
3.797399

>  <CG3:Clash>  (753) 
0.389294

>  <Binding Affinity Score>  (753) 
-22.74

>  <CG4:HB>  (753) 
-2.479435

>  <FredScore>  (753) 
-10.235525

>  <CG3:Steric>  (753) 
-9.882807

>  <CG3:LigDesolvHB>  (753) 
-3.862358

>  <ID>  (753) 
19

>  <Unaligned Pharm. Score>  (753) 
-1.0

>  <CG3:ProDesolv>  (753) 
1.802381

>  <IC50>  (753) 
56

>  <COVALENT_DIST>  (753) 
1.69

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.3486   20.7415   -6.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   20.7303   -6.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   19.8089   -6.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   18.4019   -6.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   18.0538   -4.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   16.6331   -4.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   16.0575   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   16.8361   -3.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   16.2241   -3.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   14.9136   -3.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   14.1946   -3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   12.8376   -3.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   12.4456   -3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   13.5681   -4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   14.6820   -3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   13.5753   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   11.4044   -3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   12.2209   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   16.8757   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   16.0358   -4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   18.4410   -5.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   19.9198   -5.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   20.2231   -6.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   21.2900   -6.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   19.6766   -7.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   20.1757   -5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   20.5612   -4.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   18.1858   -3.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   18.4737   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   17.1296   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   18.7712   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   17.8380   -5.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   18.5931   -4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   17.7966   -7.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   18.1767   -6.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   21.7735   -7.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   21.4022   -9.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   20.3496   -9.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   22.1216   -9.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   22.8129   -7.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (754) 
4

>  <CG3:LigDesolv>  (754) 
3.643032

>  <CG3:Clash>  (754) 
0.305105

>  <Binding Affinity Score>  (754) 
-12.92

>  <CG4:HB>  (754) 
-2.319313

>  <FredScore>  (754) 
-10.110982

>  <CG3:Steric>  (754) 
-11.387107

>  <CG3:LigDesolvHB>  (754) 
-3.005571

>  <ID>  (754) 
19

>  <Unaligned Pharm. Score>  (754) 
46.67

>  <CG3:ProDesolv>  (754) 
2.652871

>  <IC50>  (754) 
56

>  <COVALENT_DIST>  (754) 
0.73

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.2505   21.9249   -4.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   20.7997   -4.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   19.6962   -4.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   18.3554   -5.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   17.2692   -4.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   15.9721   -4.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   15.4135   -4.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   16.2166   -3.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   15.6204   -3.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   14.3046   -3.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   13.5610   -3.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   12.1926   -3.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   11.7754   -4.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   12.8930   -4.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   14.0300   -4.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   12.8820   -4.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   10.7218   -4.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   11.5847   -3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   16.2915   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   15.4518   -5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   17.3862   -4.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   18.8095   -4.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   19.8565   -5.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   20.8586   -4.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   19.7590   -6.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   18.9190   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   18.9943   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   16.3670   -4.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   16.4858   -4.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   15.3595   -4.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   16.5246   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   17.2030   -5.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   17.3711   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   18.2219   -6.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   18.2704   -4.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   20.6128   -4.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   20.2491   -2.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   20.0956   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   20.0965   -2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   20.7757   -4.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (755) 
5

>  <CG3:LigDesolv>  (755) 
2.616027

>  <CG3:Clash>  (755) 
0.357183

>  <Binding Affinity Score>  (755) 
-23.98

>  <CG4:HB>  (755) 
-2.350461

>  <FredScore>  (755) 
-10.100241

>  <CG3:Steric>  (755) 
-9.436966

>  <CG3:LigDesolvHB>  (755) 
-3.212244

>  <ID>  (755) 
19

>  <Unaligned Pharm. Score>  (755) 
38.22

>  <CG3:ProDesolv>  (755) 
1.926219

>  <IC50>  (755) 
56

>  <COVALENT_DIST>  (755) 
4.94

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.9738   19.8826   -6.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   19.7710   -6.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   18.7456   -6.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   17.3572   -6.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   16.9008   -4.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   15.4953   -4.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   15.0246   -4.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   15.8983   -3.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   15.3867   -3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   14.0961   -3.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   13.2796   -3.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   11.9138   -3.5186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   11.4098   -3.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   12.4682   -4.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   13.6581   -4.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   12.3840   -4.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   10.3443   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   11.3631   -3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   16.1128   -3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   14.8277   -4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   17.1378   -4.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   18.6059   -5.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   19.0187   -6.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   20.0780   -6.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   18.4530   -7.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   18.7575   -5.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   19.2605   -4.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   16.7748   -3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   16.9585   -3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   15.7235   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   17.3821   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   16.5102   -5.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   17.4625   -4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   16.7412   -7.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   17.2361   -6.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   20.8033   -7.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   20.4317   -9.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   19.3869   -9.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   21.1434   -9.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   21.8351   -7.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (756) 
6

>  <CG3:LigDesolv>  (756) 
3.688903

>  <CG3:Clash>  (756) 
0.517729

>  <Binding Affinity Score>  (756) 
-31.24

>  <CG4:HB>  (756) 
-2.827212

>  <FredScore>  (756) 
-10.013576

>  <CG3:Steric>  (756) 
-10.225291

>  <CG3:LigDesolvHB>  (756) 
-3.459757

>  <ID>  (756) 
19

>  <Unaligned Pharm. Score>  (756) 
-1.0

>  <CG3:ProDesolv>  (756) 
2.292053

>  <IC50>  (756) 
56

>  <COVALENT_DIST>  (756) 
1.46

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7001   22.0044   -4.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   20.9954   -4.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   19.9245   -5.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   18.5279   -5.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   17.5666   -4.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   16.2068   -4.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   15.5940   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   16.3392   -4.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   15.6916   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   14.3737   -3.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   13.6890   -3.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   12.3346   -3.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   11.9821   -3.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   13.1275   -4.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   14.2149   -4.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   13.1671   -4.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   10.9491   -3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   11.6945   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   16.3170   -3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   15.6826   -5.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   17.7813   -4.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   19.2584   -4.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   20.1781   -5.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   21.2222   -5.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   20.0113   -6.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   19.4299   -5.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978   19.5182   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   16.8930   -4.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   17.0777   -4.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   15.8468   -4.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   17.1172   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   17.5330   -6.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   17.7349   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   18.3176   -6.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   18.3827   -5.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   20.9223   -5.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   22.0552   -5.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   23.0097   -5.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   22.0658   -5.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   19.9516   -5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (757) 
7

>  <CG3:LigDesolv>  (757) 
2.794986

>  <CG3:Clash>  (757) 
0.250623

>  <Binding Affinity Score>  (757) 
-18.09

>  <CG4:HB>  (757) 
-2.181967

>  <FredScore>  (757) 
-9.928514

>  <CG3:Steric>  (757) 
-10.06906

>  <CG3:LigDesolvHB>  (757) 
-3.040839

>  <ID>  (757) 
19

>  <Unaligned Pharm. Score>  (757) 
37.99

>  <CG3:ProDesolv>  (757) 
2.317743

>  <IC50>  (757) 
56

>  <COVALENT_DIST>  (757) 
3.35

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.2827   18.3816   -8.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   18.7104   -7.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   17.9485   -6.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   16.6168   -6.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   16.6400   -5.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   15.2718   -4.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   14.8867   -4.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   15.8112   -4.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   15.3829   -3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   14.1332   -3.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   13.2629   -3.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   11.9189   -3.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   11.3443   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   12.3345   -4.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   13.5548   -4.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   12.1857   -4.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   10.2832   -3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   11.4274   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   16.1481   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   14.5674   -5.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   17.4564   -3.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   17.7833   -3.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   18.4684   -5.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   19.5548   -4.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   18.3156   -5.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   16.8586   -3.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   18.4312   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   18.7388   -3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   19.2813   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   18.4845   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   19.3681   -4.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   16.8487   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   17.0772   -5.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   15.9381   -5.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   16.2616   -7.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   19.9915   -7.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   20.9890   -8.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   20.8525   -8.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   21.9531   -8.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   20.0895   -6.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (758) 
8

>  <CG3:LigDesolv>  (758) 
3.788735

>  <CG3:Clash>  (758) 
0.427768

>  <Binding Affinity Score>  (758) 
-21.37

>  <CG4:HB>  (758) 
-2.44518

>  <FredScore>  (758) 
-9.728013

>  <CG3:Steric>  (758) 
-9.527079

>  <CG3:LigDesolvHB>  (758) 
-3.63583

>  <ID>  (758) 
19

>  <Unaligned Pharm. Score>  (758) 
-1.0

>  <CG3:ProDesolv>  (758) 
1.663572

>  <IC50>  (758) 
56

>  <COVALENT_DIST>  (758) 
4.04

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8712   22.2172   -4.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   21.0921   -4.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   19.9885   -4.7325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   18.6477   -4.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   17.5616   -4.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   16.2644   -4.6949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   15.7058   -4.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   16.5089   -3.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   15.9128   -3.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   14.5969   -3.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   13.8533   -3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   12.4849   -3.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   12.0677   -4.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   13.1854   -4.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   14.3223   -4.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   13.1743   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   11.0142   -4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   11.8771   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   16.5838   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   15.7441   -5.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   17.6786   -4.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   19.1018   -4.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   20.1489   -5.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   21.1509   -4.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   20.0513   -6.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   19.2114   -4.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   19.2867   -3.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   16.6593   -3.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   16.7782   -4.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   15.6519   -4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   16.8169   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   17.4953   -5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   17.6634   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   18.5142   -6.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   18.5628   -4.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   20.9052   -3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   20.5415   -2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   20.3879   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   20.3889   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   21.0680   -4.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (759) 
9

>  <CG3:LigDesolv>  (759) 
2.742904

>  <CG3:Clash>  (759) 
0.38333

>  <Binding Affinity Score>  (759) 
-27.41

>  <CG4:HB>  (759) 
-2.591023

>  <FredScore>  (759) 
-9.677383

>  <CG3:Steric>  (759) 
-9.142245

>  <CG3:LigDesolvHB>  (759) 
-3.34301

>  <ID>  (759) 
19

>  <Unaligned Pharm. Score>  (759) 
37.46

>  <CG3:ProDesolv>  (759) 
2.272661

>  <IC50>  (759) 
56

>  <COVALENT_DIST>  (759) 
5.13

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5144   22.0737   -3.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   21.0647   -4.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   19.9938   -4.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   18.5972   -5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   17.6360   -4.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   16.2761   -4.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   15.6633   -4.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   16.4085   -3.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   15.7610   -3.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   14.4430   -2.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   13.7583   -3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   12.4039   -3.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   12.0514   -3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   13.1968   -4.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   14.2842   -3.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   13.2364   -4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   11.0184   -3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   11.7638   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   16.3864   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   15.7519   -5.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   17.8507   -4.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   19.3277   -4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   20.2475   -5.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   21.2916   -5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   20.0806   -6.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   19.4993   -4.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   19.5876   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   16.9623   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   17.1470   -4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   15.9161   -4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   17.1866   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   17.6023   -5.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   17.8042   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   18.3869   -6.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   18.4520   -4.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   20.9916   -4.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   22.1245   -5.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   23.0790   -5.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   22.1351   -5.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   20.0209   -4.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (760) 
10

>  <CG3:LigDesolv>  (760) 
2.906132

>  <CG3:Clash>  (760) 
0.313259

>  <Binding Affinity Score>  (760) 
-21.62

>  <CG4:HB>  (760) 
-2.409844

>  <FredScore>  (760) 
-9.661107

>  <CG3:Steric>  (760) 
-9.873995

>  <CG3:LigDesolvHB>  (760) 
-3.029704

>  <ID>  (760) 
19

>  <Unaligned Pharm. Score>  (760) 
37.85

>  <CG3:ProDesolv>  (760) 
2.433045

>  <IC50>  (760) 
56

>  <COVALENT_DIST>  (760) 
3.69

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.4054   18.5044   -8.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   18.8332   -7.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   18.0713   -6.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   16.7396   -6.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   16.7628   -5.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   15.3946   -4.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   15.0095   -4.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   15.9340   -4.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   15.5057   -3.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   14.2560   -3.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   13.3857   -3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   12.0417   -3.4473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   11.4671   -3.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   12.4573   -4.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   13.6776   -4.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   12.3085   -4.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   10.4060   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   11.5502   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   16.2709   -3.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   14.6902   -5.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   17.5791   -3.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   17.9061   -3.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   18.5912   -5.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   19.6776   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   18.4384   -5.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   16.9814   -3.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   18.5540   -2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   18.8616   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   19.4040   -3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   18.6073   -4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   19.4909   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   16.9715   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   17.2000   -5.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   16.0609   -5.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   16.3844   -7.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   20.1142   -7.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   21.1118   -8.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   20.9753   -8.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   22.0759   -8.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   20.2122   -6.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (761) 
11

>  <CG3:LigDesolv>  (761) 
3.758368

>  <CG3:Clash>  (761) 
0.399267

>  <Binding Affinity Score>  (761) 
-19.79

>  <CG4:HB>  (761) 
-2.371361

>  <FredScore>  (761) 
-9.498732

>  <CG3:Steric>  (761) 
-9.298619

>  <CG3:LigDesolvHB>  (761) 
-3.592353

>  <ID>  (761) 
19

>  <Unaligned Pharm. Score>  (761) 
37.59

>  <CG3:ProDesolv>  (761) 
1.605967

>  <IC50>  (761) 
56

>  <COVALENT_DIST>  (761) 
4.11

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9740   19.4731   -6.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   19.1545   -7.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   17.8771   -6.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   16.6896   -6.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   16.1269   -5.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   14.7795   -5.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   14.5000   -4.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   15.5150   -4.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   15.1879   -3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   13.9629   -3.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   12.9996   -3.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   11.6525   -3.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   10.9690   -4.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   11.8918   -4.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   13.1824   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   11.6530   -4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    9.8882   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   11.2283   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   16.0238   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   14.0081   -5.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   16.1105   -5.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   16.3678   -6.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   17.6464   -7.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   18.5029   -7.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   17.5899   -8.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   15.5154   -7.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   16.4325   -6.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   17.1332   -4.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   17.0841   -4.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   16.9131   -3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   18.1343   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   15.1120   -5.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   16.7406   -4.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   15.9611   -7.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   16.9117   -6.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   20.1924   -7.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   21.4647   -7.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   21.7231   -6.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   22.2713   -7.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   19.8954   -8.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (762) 
12

>  <CG3:LigDesolv>  (762) 
3.498134

>  <CG3:Clash>  (762) 
0.259505

>  <Binding Affinity Score>  (762) 
-16.16

>  <CG4:HB>  (762) 
-1.958151

>  <FredScore>  (762) 
-9.482029

>  <CG3:Steric>  (762) 
-10.417254

>  <CG3:LigDesolvHB>  (762) 
-2.747731

>  <ID>  (762) 
19

>  <Unaligned Pharm. Score>  (762) 
36.42

>  <CG3:ProDesolv>  (762) 
1.883469

>  <IC50>  (762) 
56

>  <COVALENT_DIST>  (762) 
2.7

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5749   18.8414   -8.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   19.0568   -7.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   18.1678   -6.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   16.8178   -6.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   16.7011   -5.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   15.2939   -5.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   14.8260   -4.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   15.7014   -4.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   15.1925   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   13.9030   -3.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   13.0846   -3.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   11.7193   -3.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   11.2129   -4.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   12.2693   -4.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   13.4603   -4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   12.1829   -4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   10.1473   -4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   11.1704   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   15.9200   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   14.6251   -5.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   17.3773   -3.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   17.7274   -4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   18.5612   -5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   19.6276   -5.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   18.4443   -5.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241   16.8031   -4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   18.2784   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   18.6261   -3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   19.0675   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   18.3518   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   19.3522   -4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   16.6689   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   17.1693   -5.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   16.1256   -6.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   16.5627   -7.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   20.3371   -7.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   21.4106   -8.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   21.3350   -8.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   22.3784   -7.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   20.3729   -6.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (763) 
13

>  <CG3:LigDesolv>  (763) 
3.884289

>  <CG3:Clash>  (763) 
0.409546

>  <Binding Affinity Score>  (763) 
-20.33

>  <CG4:HB>  (763) 
-2.392891

>  <FredScore>  (763) 
-9.419115

>  <CG3:Steric>  (763) 
-9.940787

>  <CG3:LigDesolvHB>  (763) 
-3.105191

>  <ID>  (763) 
19

>  <Unaligned Pharm. Score>  (763) 
-1.0

>  <CG3:ProDesolv>  (763) 
1.72592

>  <IC50>  (763) 
56

>  <COVALENT_DIST>  (763) 
3.33

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4100   18.3185   -8.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   18.8245   -7.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   18.1187   -7.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   16.8611   -6.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   16.9554   -4.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   15.6544   -4.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   15.1493   -3.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   15.9955   -3.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   15.4508   -3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   14.1501   -3.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   13.3620   -3.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   11.9950   -3.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   11.5248   -4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   12.6067   -4.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   13.7760   -3.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   12.5510   -4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   10.4638   -4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   11.4219   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   16.1554   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   15.0908   -4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   17.4326   -4.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   18.7473   -5.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   18.6109   -7.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   19.5729   -7.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   17.8912   -7.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   19.0450   -5.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   19.5533   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   17.6219   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   17.9597   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   16.6779   -2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   18.3639   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   16.6796   -5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   17.6626   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   16.0782   -6.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   16.5933   -6.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   20.2847   -8.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   20.8912   -9.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   20.3140   -9.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   21.9603   -9.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   20.8261   -7.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (764) 
14

>  <CG3:LigDesolv>  (764) 
3.899488

>  <CG3:Clash>  (764) 
0.430699

>  <Binding Affinity Score>  (764) 
-18.31

>  <CG4:HB>  (764) 
-2.310235

>  <FredScore>  (764) 
-9.350263

>  <CG3:Steric>  (764) 
-10.474534

>  <CG3:LigDesolvHB>  (764) 
-3.166083

>  <ID>  (764) 
19

>  <Unaligned Pharm. Score>  (764) 
38.02

>  <CG3:ProDesolv>  (764) 
2.270402

>  <IC50>  (764) 
56

>  <COVALENT_DIST>  (764) 
1.51

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4861   21.9227   -6.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   20.7523   -5.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   19.6649   -5.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   18.2519   -5.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   17.5706   -4.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   16.1596   -4.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   15.6525   -4.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   16.4934   -3.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   15.9470   -2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   14.6492   -2.8920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   13.8664   -3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   12.5035   -3.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   12.0381   -4.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   13.1190   -4.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   14.2827   -4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   13.0665   -5.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   10.9807   -4.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   11.9297   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   16.6473   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   15.5160   -5.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   17.7667   -4.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   19.2631   -5.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   19.9010   -6.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   20.9726   -6.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   19.4697   -7.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   19.3994   -5.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   19.7851   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   17.1730   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   17.3348   -3.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   16.1050   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   17.6532   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   17.2636   -5.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   18.0007   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   17.7740   -6.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   18.1452   -5.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   20.4861   -5.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   21.4239   -5.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   22.3633   -4.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   21.2868   -4.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   19.5373   -6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (765) 
15

>  <CG3:LigDesolv>  (765) 
3.258575

>  <CG3:Clash>  (765) 
0.289012

>  <Binding Affinity Score>  (765) 
-20.42

>  <CG4:HB>  (765) 
-2.339127

>  <FredScore>  (765) 
-9.297768

>  <CG3:Steric>  (765) 
-10.284965

>  <CG3:LigDesolvHB>  (765) 
-2.743467

>  <ID>  (765) 
19

>  <Unaligned Pharm. Score>  (765) 
37.37

>  <CG3:ProDesolv>  (765) 
2.522203

>  <IC50>  (765) 
56

>  <COVALENT_DIST>  (765) 
3.54

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.9293   21.0718   -6.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   19.9357   -6.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   18.7664   -6.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   17.4334   -5.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   16.7980   -4.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   15.4452   -4.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   15.1418   -4.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   16.1395   -3.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   15.7894   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   14.5559   -3.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   13.6104   -3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   12.2606   -3.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   11.5991   -3.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   12.5392   -4.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   13.8177   -4.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   12.3195   -4.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   10.5198   -4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   11.8205   -3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   16.6119   -3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   14.6864   -4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   16.7955   -4.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   18.2188   -5.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   18.8134   -6.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   19.8397   -6.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   18.2437   -7.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372   18.2056   -5.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   18.8665   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   16.2515   -3.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449   16.2692   -3.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   15.2284   -3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   16.8667   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   16.1558   -5.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   17.3691   -3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   16.8281   -6.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   17.4763   -5.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   19.8089   -7.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   19.2403   -8.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   18.8799   -8.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   19.1190   -8.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   20.1801   -6.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (766) 
16

>  <CG3:LigDesolv>  (766) 
3.081257

>  <CG3:Clash>  (766) 
0.337303

>  <Binding Affinity Score>  (766) 
-18.54

>  <CG4:HB>  (766) 
-2.102091

>  <FredScore>  (766) 
-9.16433

>  <CG3:Steric>  (766) 
-9.686401

>  <CG3:LigDesolvHB>  (766) 
-2.635937

>  <ID>  (766) 
19

>  <Unaligned Pharm. Score>  (766) 
-1.0

>  <CG3:ProDesolv>  (766) 
1.841539

>  <IC50>  (766) 
56

>  <COVALENT_DIST>  (766) 
2.51

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.7582   18.9443   -8.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   19.1597   -7.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   18.2707   -6.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   16.9207   -6.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   16.8041   -5.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   15.3968   -5.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   14.9289   -4.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   15.8044   -4.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   15.2955   -3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   14.0059   -3.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   13.1875   -3.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   11.8222   -3.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   11.3158   -4.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   12.3722   -4.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   13.5632   -4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   12.2858   -4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   10.2502   -4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   11.2734   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   16.0230   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   14.7280   -5.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   17.4802   -3.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   17.8303   -4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   18.6641   -5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   19.7305   -5.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   18.5472   -5.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   16.9060   -4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   18.3813   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   18.7290   -3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   19.1704   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   18.4547   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   19.4552   -4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   16.7718   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   17.2722   -5.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   16.2285   -6.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   16.6656   -7.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   20.4400   -7.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   21.5135   -8.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   21.4379   -8.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   22.4813   -7.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   20.4758   -6.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (767) 
17

>  <CG3:LigDesolv>  (767) 
3.861202

>  <CG3:Clash>  (767) 
0.369891

>  <Binding Affinity Score>  (767) 
-15.05

>  <CG4:HB>  (767) 
-2.253535

>  <FredScore>  (767) 
-9.117793

>  <CG3:Steric>  (767) 
-9.808619

>  <CG3:LigDesolvHB>  (767) 
-2.935165

>  <ID>  (767) 
19

>  <Unaligned Pharm. Score>  (767) 
37.53

>  <CG3:ProDesolv>  (767) 
1.648434

>  <IC50>  (767) 
56

>  <COVALENT_DIST>  (767) 
3.47

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8354   21.7365   -5.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   20.6082   -5.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   19.4306   -5.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   18.0647   -5.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   17.3161   -4.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   15.8958   -4.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   15.2976   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   16.0491   -3.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   15.4158   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   14.1069   -3.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   13.4152   -3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   12.0669   -3.9349 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   11.7040   -4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   12.8368   -4.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   13.9266   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   12.8663   -5.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   10.6736   -4.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   11.4371   -3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   16.0458   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   15.3181   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   17.5686   -4.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   18.2508   -5.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   19.5292   -6.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   20.3784   -5.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   19.7534   -7.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   17.5546   -6.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   18.4921   -6.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   18.3983   -3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   18.5349   -3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   17.8825   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   19.3711   -3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   16.5931   -4.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   17.6393   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   17.5771   -6.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   18.0557   -5.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   20.4975   -4.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   21.4250   -5.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   22.2433   -5.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   21.3975   -4.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   19.6666   -4.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (768) 
18

>  <CG3:LigDesolv>  (768) 
3.187936

>  <CG3:Clash>  (768) 
0.31016

>  <Binding Affinity Score>  (768) 
-22.21

>  <CG4:HB>  (768) 
-2.409182

>  <FredScore>  (768) 
-8.801539

>  <CG3:Steric>  (768) 
-9.62638

>  <CG3:LigDesolvHB>  (768) 
-2.784922

>  <ID>  (768) 
19

>  <Unaligned Pharm. Score>  (768) 
37.73

>  <CG3:ProDesolv>  (768) 
2.520849

>  <IC50>  (768) 
56

>  <COVALENT_DIST>  (768) 
3.61

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3221   18.5838   -6.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   18.5072   -6.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   17.9957   -6.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   17.8088   -6.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   17.4782   -5.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   16.0481   -5.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   15.3830   -4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   16.0746   -4.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   15.3773   -3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   14.0552   -3.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   13.4251   -3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   12.0818   -3.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   11.7901   -4.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   12.9637   -4.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   14.0059   -4.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   13.0512   -5.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   10.7748   -4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   11.4101   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   15.9604   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   15.5152   -5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   18.2437   -4.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   18.0527   -3.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   17.5075   -4.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   17.7494   -4.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   16.4078   -4.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   17.3703   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   19.0170   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   19.7384   -4.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   20.2570   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   19.8663   -4.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   20.1603   -5.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   17.8635   -3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   17.7665   -5.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   16.9950   -7.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   18.7037   -7.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   18.9880   -8.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   19.9785   -8.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501   20.4178   -8.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   20.3737   -9.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   18.5244   -8.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (769) 
19

>  <CG3:LigDesolv>  (769) 
3.807684

>  <CG3:Clash>  (769) 
0.376989

>  <Binding Affinity Score>  (769) 
-25.6

>  <CG4:HB>  (769) 
-2.37107

>  <FredScore>  (769) 
-8.792885

>  <CG3:Steric>  (769) 
-9.784544

>  <CG3:LigDesolvHB>  (769) 
-2.695643

>  <ID>  (769) 
19

>  <Unaligned Pharm. Score>  (769) 
38.45

>  <CG3:ProDesolv>  (769) 
1.8737

>  <IC50>  (769) 
56

>  <COVALENT_DIST>  (769) 
4.37

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.3504   17.1378   -6.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   17.1810   -6.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   16.9271   -5.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   16.8738   -6.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   16.8361   -5.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   15.4673   -5.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   15.0393   -4.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   15.9200   -4.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   15.4508   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   14.1975   -3.6238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   13.3719   -3.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   12.0368   -3.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   11.5119   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   12.5253   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   13.7087   -4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   12.4158   -4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   10.4652   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   11.5193   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   16.1814   -3.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   14.7954   -5.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   17.7173   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   17.3899   -3.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   16.5818   -4.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   16.7113   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   15.5068   -4.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   16.8335   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   18.3306   -3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   19.2056   -4.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   19.8126   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   19.4393   -5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   19.4287   -5.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   17.5429   -3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   17.2118   -6.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   15.9700   -7.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   17.7308   -7.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   17.5232   -8.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   18.3246   -8.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   18.7141   -8.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548   18.6112   -9.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558   17.1149   -8.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (770) 
20

>  <CG3:LigDesolv>  (770) 
3.857011

>  <CG3:Clash>  (770) 
0.459897

>  <Binding Affinity Score>  (770) 
-25.82

>  <CG4:HB>  (770) 
-2.468289

>  <FredScore>  (770) 
-8.790819

>  <CG3:Steric>  (770) 
-8.994556

>  <CG3:LigDesolvHB>  (770) 
-3.526539

>  <ID>  (770) 
19

>  <Unaligned Pharm. Score>  (770) 
37.63

>  <CG3:ProDesolv>  (770) 
1.881657

>  <IC50>  (770) 
56

>  <COVALENT_DIST>  (770) 
6.47

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.4098   20.6998   -6.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   19.6321   -6.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   18.6523   -5.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   17.3384   -5.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   17.1804   -4.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   15.7746   -4.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   15.3207   -4.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   16.2095   -3.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   15.7141   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   14.4266   -3.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   13.5946   -3.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   12.2274   -3.5781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   11.7055   -4.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   12.7537   -4.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   13.9556   -3.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   12.6549   -4.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   10.6361   -4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   11.6873   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   16.4520   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   15.0957   -4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   17.7118   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   17.9814   -2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   18.8977   -4.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   19.9473   -3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   18.7419   -4.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   17.0292   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   18.4339   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   18.9749   -2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   19.3140   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   18.7545   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   19.7597   -3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   16.9434   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   17.7267   -4.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   16.5903   -5.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   17.1937   -6.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   19.3792   -7.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   19.9133   -8.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   20.5216   -8.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   19.7633   -9.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   18.7669   -7.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (771) 
21

>  <CG3:LigDesolv>  (771) 
3.133287

>  <CG3:Clash>  (771) 
0.488592

>  <Binding Affinity Score>  (771) 
-21.67

>  <CG4:HB>  (771) 
-2.355745

>  <FredScore>  (771) 
-8.778156

>  <CG3:Steric>  (771) 
-8.458495

>  <CG3:LigDesolvHB>  (771) 
-3.278717

>  <ID>  (771) 
19

>  <Unaligned Pharm. Score>  (771) 
38.07

>  <CG3:ProDesolv>  (771) 
1.692922

>  <IC50>  (771) 
56

>  <COVALENT_DIST>  (771) 
3.76

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -6.4909   17.2399   -6.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   17.2831   -6.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   17.0291   -5.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   16.9759   -6.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   16.9382   -5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   15.5694   -5.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   15.1413   -4.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   16.0220   -4.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   15.5529   -4.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   14.2996   -3.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   13.4740   -3.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   12.1389   -3.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   11.6139   -3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   12.6274   -4.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   13.8108   -4.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   12.5179   -4.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   10.5673   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   11.6214   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   16.2835   -3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   14.8974   -5.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   17.8194   -4.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   17.4920   -3.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   16.6839   -4.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   16.8134   -4.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   15.6089   -4.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   16.9355   -2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   18.4326   -3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   19.3077   -4.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   19.9146   -3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   19.5414   -5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   19.5308   -5.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   17.6449   -3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   17.3139   -6.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   16.0721   -7.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   17.8328   -7.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   17.6252   -8.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372   18.4267   -8.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   18.8161   -8.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   18.7133   -9.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   17.2169   -8.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (772) 
22

>  <CG3:LigDesolv>  (772) 
3.763554

>  <CG3:Clash>  (772) 
0.417567

>  <Binding Affinity Score>  (772) 
-21.76

>  <CG4:HB>  (772) 
-2.330597

>  <FredScore>  (772) 
-8.77243

>  <CG3:Steric>  (772) 
-9.018684

>  <CG3:LigDesolvHB>  (772) 
-3.42853

>  <ID>  (772) 
19

>  <Unaligned Pharm. Score>  (772) 
37.7

>  <CG3:ProDesolv>  (772) 
1.824259

>  <IC50>  (772) 
56

>  <COVALENT_DIST>  (772) 
6.52

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.9081   20.7663   -5.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   20.6518   -6.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   19.4563   -6.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   18.1350   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   17.5545   -4.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   16.1338   -4.6880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   15.6224   -4.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   16.4653   -3.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   15.9145   -2.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   14.6104   -2.8273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   13.8258   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   12.4567   -3.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   11.9913   -4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   13.0784   -4.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   14.2460   -4.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   13.0274   -4.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   10.9296   -4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   11.8791   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   16.6167   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   15.4887   -5.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   17.7758   -5.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   18.2423   -6.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   19.4732   -6.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   20.3823   -6.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   19.5288   -7.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   17.4269   -7.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   18.4703   -6.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   18.7757   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   18.8920   -4.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   18.4108   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   19.7397   -4.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   16.8147   -4.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   18.0289   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   17.5023   -6.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   18.1779   -5.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   21.8595   -6.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   23.0488   -6.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   23.1179   -5.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   23.9713   -6.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   21.7499   -7.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (773) 
23

>  <CG3:LigDesolv>  (773) 
3.520897

>  <CG3:Clash>  (773) 
0.297621

>  <Binding Affinity Score>  (773) 
-17.91

>  <CG4:HB>  (773) 
-2.549814

>  <FredScore>  (773) 
-8.724663

>  <CG3:Steric>  (773) 
-10.081039

>  <CG3:LigDesolvHB>  (773) 
-2.66875

>  <ID>  (773) 
19

>  <Unaligned Pharm. Score>  (773) 
47.39

>  <CG3:ProDesolv>  (773) 
2.756423

>  <IC50>  (773) 
56

>  <COVALENT_DIST>  (773) 
1.53

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9689   20.8524   -5.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   19.8113   -6.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   18.7121   -5.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   17.4353   -5.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   17.0385   -4.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   15.7206   -4.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   15.2450   -4.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   16.1097   -4.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   15.5937   -3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   14.3063   -3.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   13.4988   -3.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   12.1383   -3.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   11.6431   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   12.7018   -4.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   13.8827   -4.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   12.6235   -4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   10.5828   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   11.5855   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   16.3126   -3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   15.1207   -5.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   17.0518   -3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   18.4146   -2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   18.7713   -3.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   19.7629   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   18.0605   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   18.3981   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   19.1988   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   16.7512   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   16.7721   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   15.7669   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   17.4989   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   16.2822   -3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   17.7483   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   16.6872   -5.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   17.4820   -6.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   19.7234   -7.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   20.8413   -8.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   21.7945   -7.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   20.8405   -9.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   18.7545   -7.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (774) 
24

>  <CG3:LigDesolv>  (774) 
3.0563

>  <CG3:Clash>  (774) 
0.574946

>  <Binding Affinity Score>  (774) 
-29.21

>  <CG4:HB>  (774) 
-2.608608

>  <FredScore>  (774) 
-8.589869

>  <CG3:Steric>  (774) 
-7.87724

>  <CG3:LigDesolvHB>  (774) 
-3.487676

>  <ID>  (774) 
19

>  <Unaligned Pharm. Score>  (774) 
37.65

>  <CG3:ProDesolv>  (774) 
1.75241

>  <IC50>  (774) 
56

>  <COVALENT_DIST>  (774) 
2.65

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.2898   20.5542   -6.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   19.4048   -6.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   18.6346   -5.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   17.2428   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   17.0791   -4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   15.6727   -4.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   15.2080   -4.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   16.0889   -3.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   15.5830   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   14.2919   -3.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   13.4681   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   12.1000   -3.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   11.5881   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   12.6440   -4.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   13.8402   -4.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   12.5539   -4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   10.5196   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   11.5527   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   16.3148   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   14.9997   -4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   17.6362   -3.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   19.0887   -3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   19.2072   -4.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   20.2571   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   18.6604   -3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   19.4598   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   19.7347   -3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   17.5645   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   17.9683   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   16.5293   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   18.1445   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   17.0428   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   17.6144   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   16.6280   -5.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   16.9022   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   18.8013   -8.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   19.1808   -9.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   19.9205   -9.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   18.7737  -10.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   18.0664   -8.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (775) 
25

>  <CG3:LigDesolv>  (775) 
2.965781

>  <CG3:Clash>  (775) 
0.515496

>  <Binding Affinity Score>  (775) 
-17.5

>  <CG4:HB>  (775) 
-2.243479

>  <FredScore>  (775) 
-8.493801

>  <CG3:Steric>  (775) 
-8.159174

>  <CG3:LigDesolvHB>  (775) 
-3.238255

>  <ID>  (775) 
19

>  <Unaligned Pharm. Score>  (775) 
37.97

>  <CG3:ProDesolv>  (775) 
1.66583

>  <IC50>  (775) 
56

>  <COVALENT_DIST>  (775) 
4.5

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1668   18.2791   -6.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   18.2024   -6.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   17.6910   -6.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   17.5041   -6.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   17.1734   -5.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   15.7434   -5.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   15.0783   -4.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   15.7698   -4.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   15.0725   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   13.7505   -3.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   13.1204   -3.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   11.7771   -3.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   11.4854   -4.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   12.6589   -4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   13.7011   -4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   12.7465   -4.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   10.4701   -4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   11.1053   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   15.6556   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   15.2104   -5.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   17.9389   -4.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   17.7480   -3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   17.2028   -4.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   17.4447   -4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   16.1030   -4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   17.0656   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   18.7123   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   19.4336   -4.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   19.9523   -3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   19.5615   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   19.8555   -4.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   17.5588   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   17.4617   -5.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   16.6902   -7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   18.3989   -6.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   18.6832   -8.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   19.6737   -8.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   20.1131   -8.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   20.0690   -9.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   18.2196   -8.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (776) 
26

>  <CG3:LigDesolv>  (776) 
3.941798

>  <CG3:Clash>  (776) 
0.434219

>  <Binding Affinity Score>  (776) 
-26.36

>  <CG4:HB>  (776) 
-2.363765

>  <FredScore>  (776) 
-8.463658

>  <CG3:Steric>  (776) 
-9.975842

>  <CG3:LigDesolvHB>  (776) 
-2.518941

>  <ID>  (776) 
19

>  <Unaligned Pharm. Score>  (776) 
37.84

>  <CG3:ProDesolv>  (776) 
2.018873

>  <IC50>  (776) 
56

>  <COVALENT_DIST>  (776) 
4.42

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.2664   21.9260   -3.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   20.7804   -3.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   19.7955   -4.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   18.4380   -4.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   17.3777   -3.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   16.0788   -4.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   15.3689   -3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   16.0324   -3.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   15.2915   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   13.9493   -3.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   13.3487   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   11.9955   -3.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   11.7418   -4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   12.9504   -4.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   13.9750   -4.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   13.0723   -4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   10.7253   -4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   11.2929   -3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   15.8530   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   15.6747   -5.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   17.6665   -4.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   19.0971   -3.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   20.1176   -4.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   21.1203   -3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   20.1282   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   19.3335   -3.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   19.1813   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   16.6679   -3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   16.9094   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   15.6609   -3.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   16.7173   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   17.5942   -5.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   17.3685   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   18.4042   -5.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   18.2253   -4.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   20.4318   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   19.9267   -2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   19.7780   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   19.6517   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   20.5950   -4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (777) 
27

>  <CG3:LigDesolv>  (777) 
2.805889

>  <CG3:Clash>  (777) 
0.58522

>  <Binding Affinity Score>  (777) 
-29.03

>  <CG4:HB>  (777) 
-2.511728

>  <FredScore>  (777) 
-8.43218

>  <CG3:Steric>  (777) 
-8.473258

>  <CG3:LigDesolvHB>  (777) 
-2.876442

>  <ID>  (777) 
19

>  <Unaligned Pharm. Score>  (777) 
38.55

>  <CG3:ProDesolv>  (777) 
2.038138

>  <IC50>  (777) 
56

>  <COVALENT_DIST>  (777) 
5.94

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.9882   20.6648   -6.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   19.5154   -6.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   18.7453   -5.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   17.3534   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   17.1897   -4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   15.7833   -4.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   15.3187   -4.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   16.1995   -3.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   15.6937   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   14.4025   -3.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   13.5787   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   12.2106   -3.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   11.6987   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   12.7546   -4.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   13.9508   -4.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   12.6645   -4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   10.6302   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   11.6633   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   16.4254   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   15.1103   -4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   17.7468   -3.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   19.1993   -3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   19.3178   -4.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   20.3677   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   18.7710   -3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   19.5704   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   19.8453   -3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   17.6751   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   18.0789   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   16.6399   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   18.2552   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   17.1534   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   17.7250   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   16.7386   -5.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   17.0128   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   18.9119   -8.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   19.2914   -9.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   20.0311   -9.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   18.8843  -10.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   18.1771   -8.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (778) 
28

>  <CG3:LigDesolv>  (778) 
2.974727

>  <CG3:Clash>  (778) 
0.562826

>  <Binding Affinity Score>  (778) 
-25.14

>  <CG4:HB>  (778) 
-2.470697

>  <FredScore>  (778) 
-8.332298

>  <CG3:Steric>  (778) 
-7.818173

>  <CG3:LigDesolvHB>  (778) 
-3.366193

>  <ID>  (778) 
19

>  <Unaligned Pharm. Score>  (778) 
38.01

>  <CG3:ProDesolv>  (778) 
1.785211

>  <IC50>  (778) 
56

>  <COVALENT_DIST>  (778) 
4.21

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.7914   19.0288   -7.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   17.9225   -7.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   17.3896   -6.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   16.0530   -5.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   16.1298   -5.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   14.7815   -4.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   14.4593   -4.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   15.4332   -4.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   15.0655   -3.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   13.8348   -3.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   12.9135   -3.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   11.5727   -3.4424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   10.9367   -3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   11.8840   -4.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   13.1407   -4.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   11.6832   -4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    9.8681   -3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   11.1223   -3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   15.8691   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   14.0408   -4.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   16.9210   -3.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   18.3004   -4.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   18.1790   -4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   19.1774   -5.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   17.6714   -4.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   18.8325   -3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   18.9112   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   17.0848   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   17.6487   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   16.1056   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   17.6174   -3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   16.3811   -3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   16.6203   -5.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   15.4660   -5.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   15.5499   -6.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   17.1031   -8.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   17.2414   -9.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   17.9459   -9.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   16.6678  -10.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   16.4111   -8.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (779) 
29

>  <CG3:LigDesolv>  (779) 
3.12173

>  <CG3:Clash>  (779) 
0.598231

>  <Binding Affinity Score>  (779) 
-20.49

>  <CG4:HB>  (779) 
-2.24811

>  <FredScore>  (779) 
-8.324068

>  <CG3:Steric>  (779) 
-8.239543

>  <CG3:LigDesolvHB>  (779) 
-3.362902

>  <ID>  (779) 
19

>  <Unaligned Pharm. Score>  (779) 
-1.0

>  <CG3:ProDesolv>  (779) 
1.806526

>  <IC50>  (779) 
56

>  <COVALENT_DIST>  (779) 
6.28

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4247   21.8423   -5.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   20.6286   -5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   19.7417   -4.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   18.2826   -4.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   17.7939   -3.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   16.3456   -4.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   15.5972   -3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   16.2212   -3.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   15.4436   -3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   14.0983   -3.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   13.5379   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   12.1928   -3.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   11.9838   -3.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   13.2132   -4.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   14.2046   -3.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   13.3705   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   10.9803   -4.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   11.4669   -3.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   15.9740   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   15.8620   -4.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   18.2920   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   19.8193   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   20.2622   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   21.3549   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   19.8834   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   20.1669   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   20.3014   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   17.8897   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   18.2619   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   16.8057   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   18.3129   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   17.8513   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   18.1649   -4.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   17.8402   -4.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   17.9648   -5.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   20.0770   -7.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   20.6808   -8.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   21.5614   -8.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   20.3229   -9.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   19.1970   -7.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (780) 
30

>  <CG3:LigDesolv>  (780) 
3.12018

>  <CG3:Clash>  (780) 
0.587811

>  <Binding Affinity Score>  (780) 
-24.0

>  <CG4:HB>  (780) 
-2.57493

>  <FredScore>  (780) 
-8.043388

>  <CG3:Steric>  (780) 
-7.823385

>  <CG3:LigDesolvHB>  (780) 
-3.122681

>  <ID>  (780) 
19

>  <Unaligned Pharm. Score>  (780) 
38.33

>  <CG3:ProDesolv>  (780) 
1.769616

>  <IC50>  (780) 
56

>  <COVALENT_DIST>  (780) 
2.48

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0768   21.2076   -6.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   20.1227   -7.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   19.0064   -6.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   17.6821   -6.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   17.1857   -5.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   15.8323   -5.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   15.2481   -4.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   16.0192   -4.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   15.3990   -3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   14.0866   -3.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   13.3753   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   12.0187   -3.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   11.6358   -4.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   12.7636   -4.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   13.8716   -4.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   12.7783   -5.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   10.5962   -4.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   11.3966   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   16.0446   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   15.2906   -6.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   17.2351   -3.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   18.6462   -3.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   19.1014   -5.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   20.1230   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   18.4653   -5.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   18.6622   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   19.3605   -3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   16.8330   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   16.8833   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   15.8173   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   17.5102   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   16.5352   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   17.8211   -4.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   17.0068   -6.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   17.6963   -7.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   19.9984   -8.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   21.0814   -8.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   22.0332   -8.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   21.0529   -9.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   19.0323   -8.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (781) 
31

>  <CG3:LigDesolv>  (781) 
3.197829

>  <CG3:Clash>  (781) 
0.444322

>  <Binding Affinity Score>  (781) 
-22.02

>  <CG4:HB>  (781) 
-2.025099

>  <FredScore>  (781) 
-7.782228

>  <CG3:Steric>  (781) 
-9.121349

>  <CG3:LigDesolvHB>  (781) 
-2.144746

>  <ID>  (781) 
19

>  <Unaligned Pharm. Score>  (781) 
37.91

>  <CG3:ProDesolv>  (781) 
1.866817

>  <IC50>  (781) 
56

>  <COVALENT_DIST>  (781) 
1.66

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3062   19.0317   -6.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   17.9759   -6.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   17.2491   -5.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   15.9597   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   15.9980   -4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   14.6706   -4.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   14.4251   -4.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   15.4588   -3.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   15.1648   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   13.9575   -3.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   12.9742   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   11.6374   -3.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   10.9269   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   11.8219   -4.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   13.1228   -4.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   11.5580   -4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    9.8491   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   11.2369   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   16.0150   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   13.8856   -4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   16.4862   -3.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   17.8340   -3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   17.7529   -4.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   18.7365   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   17.0633   -3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   18.1428   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   18.6126   -3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   16.6194   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   16.9669   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   15.6530   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   17.3337   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   15.7603   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   16.6754   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   15.2061   -5.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   15.6811   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   17.4424   -8.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   17.7011   -9.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476   18.2939   -9.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   17.3370  -10.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   16.8550   -8.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (782) 
32

>  <CG3:LigDesolv>  (782) 
3.275352

>  <CG3:Clash>  (782) 
0.635697

>  <Binding Affinity Score>  (782) 
-20.6

>  <CG4:HB>  (782) 
-2.130883

>  <FredScore>  (782) 
-7.68838

>  <CG3:Steric>  (782) 
-8.08406

>  <CG3:LigDesolvHB>  (782) 
-3.075153

>  <ID>  (782) 
19

>  <Unaligned Pharm. Score>  (782) 
-1.0

>  <CG3:ProDesolv>  (782) 
1.690666

>  <IC50>  (782) 
56

>  <COVALENT_DIST>  (782) 
6.03

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7863   20.6343   -6.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   19.5447   -6.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   18.3082   -6.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   16.9907   -6.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   16.0816   -5.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   14.7661   -5.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   14.4586   -4.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   15.4161   -4.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   15.0639   -4.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   13.8634   -3.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   12.9571   -3.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   11.6471   -3.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   11.0186   -3.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   11.9392   -4.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   13.1716   -4.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   11.7369   -4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    9.9735   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   11.2118   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   15.8537   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   14.0377   -5.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   15.9895   -5.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   17.4013   -5.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   18.2713   -6.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   19.2799   -6.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173   17.8694   -7.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   17.3413   -5.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   17.8792   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   15.1625   -4.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   15.1251   -4.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   14.1513   -4.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   15.6179   -3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   15.5066   -6.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   16.4890   -4.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   16.5609   -7.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   17.0781   -5.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   19.5541   -5.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   19.5729   -4.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   19.5814   -3.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   19.5806   -4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   19.5456   -6.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (783) 
33

>  <CG3:LigDesolv>  (783) 
3.412523

>  <CG3:Clash>  (783) 
0.559487

>  <Binding Affinity Score>  (783) 
-23.1

>  <CG4:HB>  (783) 
-2.331939

>  <FredScore>  (783) 
-7.655322

>  <CG3:Steric>  (783) 
-7.976171

>  <CG3:LigDesolvHB>  (783) 
-3.352886

>  <ID>  (783) 
19

>  <Unaligned Pharm. Score>  (783) 
-1.0

>  <CG3:ProDesolv>  (783) 
2.033664

>  <IC50>  (783) 
56

>  <COVALENT_DIST>  (783) 
3.7

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0826   20.0136   -6.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   19.1278   -6.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   17.8176   -6.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   16.6261   -6.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   15.5164   -5.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   14.3331   -5.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   14.1782   -4.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   15.2649   -4.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   15.0591   -3.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   13.8959   -3.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   12.8565   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   11.5437   -3.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   10.7591   -3.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   11.5812   -4.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   12.9134   -4.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   11.2493   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    9.6869   -3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   11.2061   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   15.9500   -3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   13.5831   -6.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   15.1992   -6.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   16.4899   -6.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   17.5656   -7.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   18.4832   -7.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   17.2481   -8.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   16.2805   -7.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   16.8695   -5.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   14.1618   -5.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   13.9696   -6.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   13.2355   -5.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   14.5363   -4.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   14.7943   -7.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   15.8453   -4.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   16.2971   -7.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   16.8598   -6.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   19.4857   -6.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   20.7396   -6.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   21.4774   -6.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   21.0626   -6.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   18.7221   -6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (784) 
34

>  <CG3:LigDesolv>  (784) 
2.986921

>  <CG3:Clash>  (784) 
0.356513

>  <Binding Affinity Score>  (784) 
-17.98

>  <CG4:HB>  (784) 
-1.670301

>  <FredScore>  (784) 
-7.516022

>  <CG3:Steric>  (784) 
-9.601877

>  <CG3:LigDesolvHB>  (784) 
-1.68494

>  <ID>  (784) 
19

>  <Unaligned Pharm. Score>  (784) 
-1.0

>  <CG3:ProDesolv>  (784) 
2.097661

>  <IC50>  (784) 
56

>  <COVALENT_DIST>  (784) 
2.34

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1704   19.7830   -6.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   19.6106   -6.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   18.3650   -6.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   17.0571   -6.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   16.1341   -5.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   14.8280   -5.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   14.5368   -4.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   15.5080   -4.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   15.1714   -4.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   13.9750   -3.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   13.0546   -3.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   11.7445   -3.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   11.0993   -3.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   12.0093   -4.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   13.2523   -4.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   11.7932   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   10.0514   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   11.3196   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   15.9720   -3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   14.0939   -5.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   16.0203   -5.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   17.4231   -5.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   18.3074   -6.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   19.3094   -6.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   17.9070   -7.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   17.3482   -6.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   17.8983   -4.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   15.1788   -4.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   15.1263   -4.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   14.1737   -4.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   15.6331   -3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   15.5383   -6.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   16.5406   -4.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   16.6301   -7.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   17.1593   -6.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   20.8126   -6.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   21.6699   -7.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   21.4797   -8.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   22.5697   -7.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427   20.9679   -5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (785) 
35

>  <CG3:LigDesolv>  (785) 
3.824437

>  <CG3:Clash>  (785) 
0.493074

>  <Binding Affinity Score>  (785) 
-20.23

>  <CG4:HB>  (785) 
-2.431409

>  <FredScore>  (785) 
-7.457224

>  <CG3:Steric>  (785) 
-7.854508

>  <CG3:LigDesolvHB>  (785) 
-3.287966

>  <ID>  (785) 
19

>  <Unaligned Pharm. Score>  (785) 
-1.0

>  <CG3:ProDesolv>  (785) 
1.799148

>  <IC50>  (785) 
56

>  <COVALENT_DIST>  (785) 
1.99

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3069   19.2289   -7.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   18.1346   -7.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   17.4781   -5.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   16.1491   -5.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   16.1809   -4.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   14.8270   -4.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   14.5236   -3.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   15.5224   -3.6351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   15.1722   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   13.9376   -2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   12.9912   -3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   11.6403   -3.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   10.9781   -3.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   11.9187   -3.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   13.1984   -3.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   11.6987   -4.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    9.8979   -3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   11.1999   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   15.9955   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   14.0676   -4.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   16.8053   -3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   18.1869   -3.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   18.1111   -4.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   19.1148   -4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   17.5081   -4.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   18.5971   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   18.8866   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   16.9290   -2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   17.3745   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   15.9431   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   17.5580   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   16.1662   -2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   16.7696   -5.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   15.4748   -5.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   15.7689   -6.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   17.4716   -8.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   17.6958   -9.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   18.3553   -9.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   17.2379  -10.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   16.8204   -8.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (786) 
36

>  <CG3:LigDesolv>  (786) 
3.176279

>  <CG3:Clash>  (786) 
0.738032

>  <Binding Affinity Score>  (786) 
-26.93

>  <CG4:HB>  (786) 
-2.173313

>  <FredScore>  (786) 
-7.328532

>  <CG3:Steric>  (786) 
-8.033157

>  <CG3:LigDesolvHB>  (786) 
-2.969969

>  <ID>  (786) 
19

>  <Unaligned Pharm. Score>  (786) 
-1.0

>  <CG3:ProDesolv>  (786) 
1.933596

>  <IC50>  (786) 
56

>  <COVALENT_DIST>  (786) 
5.44

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4536   20.3387   -6.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   19.3269   -6.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   18.0262   -6.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   16.8024   -6.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   15.7476   -5.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   14.5287   -5.9026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   14.3473   -5.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   15.4115   -4.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   15.1803   -3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   14.0108   -3.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   12.9946   -3.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   11.6825   -3.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   10.9251   -3.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   11.7642   -4.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   13.0789   -4.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   11.4548   -5.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    9.8577   -3.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   11.3280   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   16.0535   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   13.7731   -6.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   15.4755   -6.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   16.7979   -6.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   17.8175   -7.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   18.7595   -7.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   17.4651   -8.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   16.6172   -7.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   17.2156   -5.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   14.4962   -5.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   14.3345   -6.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   13.5471   -5.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   14.9046   -4.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   15.0373   -7.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   16.1100   -4.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   16.4348   -7.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   17.0085   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   19.5104   -6.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   19.5072   -4.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   19.3717   -4.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   19.6371   -4.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   19.6429   -6.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (787) 
37

>  <CG3:LigDesolv>  (787) 
3.077961

>  <CG3:Clash>  (787) 
0.425152

>  <Binding Affinity Score>  (787) 
-16.93

>  <CG4:HB>  (787) 
-1.847879

>  <FredScore>  (787) 
-7.089268

>  <CG3:Steric>  (787) 
-8.988853

>  <CG3:LigDesolvHB>  (787) 
-1.898155

>  <ID>  (787) 
19

>  <Unaligned Pharm. Score>  (787) 
-1.0

>  <CG3:ProDesolv>  (787) 
2.142504

>  <IC50>  (787) 
56

>  <COVALENT_DIST>  (787) 
3.59

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5674   21.6689   -6.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   20.4597   -6.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   19.6691   -5.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   18.2159   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   17.8530   -4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   16.4093   -4.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   15.7372   -4.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   16.4368   -3.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   15.7321   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   14.3954   -3.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   13.7579   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   12.3995   -3.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   12.1040   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   13.2906   -4.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   14.3447   -4.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   13.3787   -4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   11.0772   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   11.7205   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   16.3220   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   15.8699   -4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   18.4628   -3.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   19.9772   -3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   20.2939   -4.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   21.3788   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   19.9078   -3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   20.4000   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   20.4696   -3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   18.1862   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   18.6346   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   17.1127   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   18.6129   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   18.0213   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   18.2284   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   17.7599   -5.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   17.8229   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   19.8038   -8.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   20.2939   -9.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   21.1597   -9.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   19.8556  -10.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   18.9421   -8.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (788) 
38

>  <CG3:LigDesolv>  (788) 
3.304102

>  <CG3:Clash>  (788) 
0.650522

>  <Binding Affinity Score>  (788) 
-25.04

>  <CG4:HB>  (788) 
-2.593096

>  <FredScore>  (788) 
-7.00467

>  <CG3:Steric>  (788) 
-6.541478

>  <CG3:LigDesolvHB>  (788) 
-3.689492

>  <ID>  (788) 
19

>  <Unaligned Pharm. Score>  (788) 
37.93

>  <CG3:ProDesolv>  (788) 
1.864773

>  <IC50>  (788) 
56

>  <COVALENT_DIST>  (788) 
2.75

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3983   20.8488   -6.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   19.6723   -6.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   18.8675   -5.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   17.4460   -5.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   17.2292   -4.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   15.8142   -4.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   15.1988   -4.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   15.9273   -4.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   15.2780   -3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   13.9729   -3.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   13.3044   -3.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   11.9657   -3.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   11.6272   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   12.7656   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   13.8342   -3.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   12.8128   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   10.6078   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   11.3269   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   15.8899   -3.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   15.2542   -4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   18.0516   -3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   18.6402   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   19.4484   -4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   20.4862   -4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   19.4966   -3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   17.8288   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   19.2850   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   19.1595   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   19.7028   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   18.7202   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   19.8483   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   17.3772   -2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   17.5156   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   16.9111   -4.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   17.0583   -6.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   19.0797   -7.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   19.5203   -8.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   20.3011   -8.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   19.1240   -9.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   18.3026   -7.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (789) 
39

>  <CG3:LigDesolv>  (789) 
3.28061

>  <CG3:Clash>  (789) 
0.671185

>  <Binding Affinity Score>  (789) 
-23.43

>  <CG4:HB>  (789) 
-2.598846

>  <FredScore>  (789) 
-6.923201

>  <CG3:Steric>  (789) 
-6.832304

>  <CG3:LigDesolvHB>  (789) 
-3.344332

>  <ID>  (789) 
19

>  <Unaligned Pharm. Score>  (789) 
-1.0

>  <CG3:ProDesolv>  (789) 
1.900488

>  <IC50>  (789) 
56

>  <COVALENT_DIST>  (789) 
3.74

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8569   19.4087   -5.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   19.3485   -6.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   18.7306   -5.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   18.5708   -5.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   18.0972   -4.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   16.6483   -4.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   15.9011   -4.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   16.5248   -3.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   15.7485   -3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   14.4048   -3.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   13.8447   -3.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   12.5010   -3.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   12.2919   -4.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   13.5196   -4.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   14.5101   -4.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   13.6763   -4.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   11.2895   -4.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   11.7763   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   16.2786   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   16.1651   -5.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   18.7161   -3.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   18.5015   -3.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   18.0997   -4.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   18.3292   -3.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   17.0098   -4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   17.7248   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   19.4244   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   20.2135   -3.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   20.6260   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   20.3518   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   20.7332   -4.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   18.2347   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   18.4043   -5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   17.8489   -6.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   19.5140   -6.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   19.9726   -7.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   21.0317   -7.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   21.4217   -7.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   21.5322   -8.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   19.5546   -8.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (790) 
40

>  <CG3:LigDesolv>  (790) 
4.025443

>  <CG3:Clash>  (790) 
0.534847

>  <Binding Affinity Score>  (790) 
-22.93

>  <CG4:HB>  (790) 
-2.648505

>  <FredScore>  (790) 
-6.873416

>  <CG3:Steric>  (790) 
-7.298644

>  <CG3:LigDesolvHB>  (790) 
-3.4282

>  <ID>  (790) 
19

>  <Unaligned Pharm. Score>  (790) 
37.1

>  <CG3:ProDesolv>  (790) 
1.941644

>  <IC50>  (790) 
56

>  <COVALENT_DIST>  (790) 
3.47

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.4644   19.7865   -8.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   19.9468   -7.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   18.9705   -6.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   17.5861   -6.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   17.2964   -5.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   15.8582   -5.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   15.2583   -4.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   16.0254   -4.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   15.3897   -3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   14.0647   -3.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   13.3580   -3.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   11.9914   -3.8485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   11.6172   -4.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   12.7610   -4.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   13.8698   -4.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   12.7854   -5.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   10.5719   -4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   11.3573   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   16.0326   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   15.2690   -5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   17.8840   -4.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   18.3418   -4.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   19.3059   -5.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   20.3345   -5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   19.2857   -5.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   17.4659   -4.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   18.8283   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   19.0390   -3.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   19.4156   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   18.6866   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   19.8412   -4.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   17.0943   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   17.7248   -5.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   16.9434   -6.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   17.3822   -7.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   21.2566   -7.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   22.3488   -7.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   22.2665   -8.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   23.3385   -7.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   21.2983   -6.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (791) 
41

>  <CG3:LigDesolv>  (791) 
3.85388

>  <CG3:Clash>  (791) 
0.5432

>  <Binding Affinity Score>  (791) 
-22.15

>  <CG4:HB>  (791) 
-2.466339

>  <FredScore>  (791) 
-6.865711

>  <CG3:Steric>  (791) 
-7.938914

>  <CG3:LigDesolvHB>  (791) 
-2.906125

>  <ID>  (791) 
19

>  <Unaligned Pharm. Score>  (791) 
37.5

>  <CG3:ProDesolv>  (791) 
2.048588

>  <IC50>  (791) 
56

>  <COVALENT_DIST>  (791) 
2.03

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.3484   17.2752   -9.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   17.4365   -8.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   16.6279   -7.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   15.4240   -6.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   15.5873   -5.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   14.2795   -5.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   14.0905   -4.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   15.1618   -4.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   14.9225   -3.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   13.7384   -3.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   12.7157   -3.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   11.3889   -3.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   10.6287   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   11.4810   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   12.8068   -4.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   11.1731   -5.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    9.5502   -4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   11.0266   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   15.8017   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   13.4672   -5.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   16.2379   -4.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   16.2784   -4.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   16.9420   -5.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   18.0298   -5.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   16.5995   -6.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   15.2551   -4.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   16.8174   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   17.6455   -4.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   18.0741   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   17.5911   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   18.2785   -5.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   15.6304   -3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   16.2111   -6.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   14.5908   -6.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   15.2120   -7.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   18.5540   -8.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   19.6539   -8.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   19.7175   -9.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   20.5075   -8.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   18.4533   -7.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (792) 
42

>  <CG3:LigDesolv>  (792) 
4.090266

>  <CG3:Clash>  (792) 
0.650906

>  <Binding Affinity Score>  (792) 
-17.33

>  <CG4:HB>  (792) 
-2.089935

>  <FredScore>  (792) 
-6.787705

>  <CG3:Steric>  (792) 
-8.083891

>  <CG3:LigDesolvHB>  (792) 
-3.352543

>  <ID>  (792) 
19

>  <Unaligned Pharm. Score>  (792) 
-1.0

>  <CG3:ProDesolv>  (792) 
1.997491

>  <IC50>  (792) 
56

>  <COVALENT_DIST>  (792) 
5.21

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.4215   19.2908   -7.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   19.1209   -7.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   17.8934   -7.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   16.5954   -7.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   15.8643   -6.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   14.5475   -6.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   14.3169   -5.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   15.3560   -4.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   15.0767   -3.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   13.8797   -3.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   12.8905   -3.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   11.5612   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   10.8411   -4.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   11.7221   -5.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   13.0242   -4.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   11.4483   -6.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    9.7672   -4.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   11.1717   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   15.9308   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   13.7585   -6.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   15.7523   -7.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   17.1447   -7.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   17.8367   -8.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   18.8396   -8.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   17.2848   -9.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   17.0576   -7.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149   17.7693   -6.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   15.1102   -6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   15.0525   -6.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   14.1079   -5.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550   15.7097   -5.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   15.1264   -7.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   16.4203   -5.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   16.0150   -8.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   16.7114   -6.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   20.3066   -8.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   21.3280   -7.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   21.2801   -6.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   22.2253   -7.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   20.3171   -9.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (793) 
43

>  <CG3:LigDesolv>  (793) 
3.518659

>  <CG3:Clash>  (793) 
0.391075

>  <Binding Affinity Score>  (793) 
-15.51

>  <CG4:HB>  (793) 
-1.352381

>  <FredScore>  (793) 
-6.47649

>  <CG3:Steric>  (793) 
-9.588502

>  <CG3:LigDesolvHB>  (793) 
-1.713276

>  <ID>  (793) 
19

>  <Unaligned Pharm. Score>  (793) 
0.0

>  <CG3:ProDesolv>  (793) 
2.267935

>  <IC50>  (793) 
56

>  <COVALENT_DIST>  (793) 
2.19

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.9704   21.2119   -6.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   20.0295   -6.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   19.1177   -5.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   17.6887   -5.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   17.2937   -4.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   15.8591   -4.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   15.2248   -4.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   15.9552   -3.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   15.2868   -3.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   13.9605   -3.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   13.2913   -3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   11.9336   -3.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   11.6004   -4.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   12.7619   -4.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   13.8392   -4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   12.8185   -5.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   10.5680   -4.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   11.2790   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   15.9006   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   15.2969   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   17.7203   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   19.2201   -3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   19.5699   -4.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   20.6488   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   19.0778   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   19.5083   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   19.8103   -3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   17.4163   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   17.7342   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   16.3475   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   17.9493   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   17.1699   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   17.7783   -4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   17.1359   -5.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   17.4310   -6.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   19.5462   -7.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   20.1154   -9.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   20.9190   -8.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   19.8041  -10.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   18.7425   -7.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (794) 
44

>  <CG3:LigDesolv>  (794) 
3.203366

>  <CG3:Clash>  (794) 
0.640628

>  <Binding Affinity Score>  (794) 
-25.09

>  <CG4:HB>  (794) 
-2.391473

>  <FredScore>  (794) 
-6.348001

>  <CG3:Steric>  (794) 
-6.844397

>  <CG3:LigDesolvHB>  (794) 
-2.753204

>  <ID>  (794) 
19

>  <Unaligned Pharm. Score>  (794) 
38.0

>  <CG3:ProDesolv>  (794) 
1.797079

>  <IC50>  (794) 
56

>  <COVALENT_DIST>  (794) 
2.9

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.2652   19.0443   -8.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   19.5335   -7.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   18.8507   -6.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   17.4402   -6.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   17.3150   -5.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   15.9397   -4.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   15.3650   -4.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   16.0979   -4.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   15.4892   -4.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   14.2220   -3.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   13.5470   -3.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   12.2403   -3.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   11.8836   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   12.9776   -3.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   14.0373   -4.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   13.0017   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   10.8843   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   11.6336   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   16.1034   -4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   15.3772   -4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   18.2698   -4.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   18.8827   -3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   19.5631   -5.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   20.6033   -5.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   19.6151   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   18.0990   -3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   19.6169   -3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   19.3685   -4.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   20.0068   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   18.9158   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   19.9688   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   17.6862   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   17.5396   -5.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   16.9506   -5.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   16.9510   -7.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   20.9326   -7.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   21.7829   -8.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   21.4434   -9.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   22.8227   -8.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   21.2337   -6.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (795) 
45

>  <CG3:LigDesolv>  (795) 
4.516786

>  <CG3:Clash>  (795) 
0.632395

>  <Binding Affinity Score>  (795) 
-20.45

>  <CG4:HB>  (795) 
-2.660477

>  <FredScore>  (795) 
-6.342565

>  <CG3:Steric>  (795) 
-7.269434

>  <CG3:LigDesolvHB>  (795) 
-3.700849

>  <ID>  (795) 
19

>  <Unaligned Pharm. Score>  (795) 
37.21

>  <CG3:ProDesolv>  (795) 
2.139014

>  <IC50>  (795) 
56

>  <COVALENT_DIST>  (795) 
2.35

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.1471   22.4260   -6.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   21.1956   -6.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   20.4059   -5.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   18.9355   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   18.4213   -4.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   16.9794   -4.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   16.1564   -4.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   16.6960   -3.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   15.8479   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   14.5040   -3.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   14.0291   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   12.7083   -3.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   12.5920   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   13.8570   -4.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   14.7746   -4.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   14.0856   -4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   11.6210   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   11.9389   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   16.3116   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   16.5586   -4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   19.0600   -3.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   20.5906   -3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   21.0586   -4.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   22.1479   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   20.8095   -3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   21.0455   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   20.9496   -3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   18.6257   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   19.0999   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   17.5452   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   18.9206   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   18.7495   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   18.6609   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   18.6163   -5.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   18.5091   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   20.5121   -8.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   21.0797   -9.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   22.0274   -9.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   20.6262  -10.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   19.5679   -8.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (796) 
46

>  <CG3:LigDesolv>  (796) 
4.029742

>  <CG3:Clash>  (796) 
0.601471

>  <Binding Affinity Score>  (796) 
-23.95

>  <CG4:HB>  (796) 
-2.560245

>  <FredScore>  (796) 
-6.062099

>  <CG3:Steric>  (796) 
-7.177379

>  <CG3:LigDesolvHB>  (796) 
-3.466011

>  <ID>  (796) 
19

>  <Unaligned Pharm. Score>  (796) 
36.66

>  <CG3:ProDesolv>  (796) 
2.510322

>  <IC50>  (796) 
56

>  <COVALENT_DIST>  (796) 
1.5

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8977   22.6554   -6.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   21.4241   -6.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   20.6452   -5.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   19.1794   -4.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   18.5687   -4.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   17.1442   -4.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   16.2276   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   16.6522   -3.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   15.7160   -3.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   14.3823   -3.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   14.0235   -3.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   12.7431   -3.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   12.7502   -3.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   14.0543   -3.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   14.8686   -3.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   14.3761   -3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   11.8281   -3.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   11.9207   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   16.0885   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   16.8089   -4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   19.2216   -2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   20.7461   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   21.3113   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   22.3913   -3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   21.1590   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   21.2190   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   21.0095   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   18.6855   -2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   19.1731   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   17.6123   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   18.8865   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   19.0046   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   18.7123   -4.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   18.9578   -4.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   18.7340   -5.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   20.7279   -7.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   21.3411   -8.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   22.3342   -8.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   20.8811   -9.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   19.7379   -7.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (797) 
47

>  <CG3:LigDesolv>  (797) 
4.381298

>  <CG3:Clash>  (797) 
0.495317

>  <Binding Affinity Score>  (797) 
-20.95

>  <CG4:HB>  (797) 
-2.395891

>  <FredScore>  (797) 
-5.739186

>  <CG3:Steric>  (797) 
-8.129491

>  <CG3:LigDesolvHB>  (797) 
-2.950614

>  <ID>  (797) 
19

>  <Unaligned Pharm. Score>  (797) 
36.01

>  <CG3:ProDesolv>  (797) 
2.860195

>  <IC50>  (797) 
56

>  <COVALENT_DIST>  (797) 
1.38

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6553   20.4322   -7.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   20.6549   -6.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   19.6868   -5.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   18.2498   -5.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   17.7957   -4.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   16.3470   -4.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   15.5811   -4.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   16.1845   -3.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   15.3906   -3.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   14.0465   -2.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   13.5069   -3.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   12.1685   -3.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   11.9819   -4.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   13.2190   -4.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   14.1920   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   13.3933   -4.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   10.9869   -4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   11.4326   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   15.9046   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   15.8789   -4.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   18.4149   -3.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   19.0818   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   20.1003   -4.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   21.0789   -4.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   20.2412   -4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   18.3133   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   19.5830   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   19.4154   -2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   19.8124   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   18.9164   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   20.2332   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   17.6044   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   18.0835   -4.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   17.7405   -5.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   17.9966   -6.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   22.0375   -6.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   23.0498   -6.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   22.8512   -7.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   24.0868   -6.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   22.1954   -5.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (798) 
48

>  <CG3:LigDesolv>  (798) 
4.131908

>  <CG3:Clash>  (798) 
0.62603

>  <Binding Affinity Score>  (798) 
-19.98

>  <CG4:HB>  (798) 
-2.492916

>  <FredScore>  (798) 
-5.692286

>  <CG3:Steric>  (798) 
-7.675205

>  <CG3:LigDesolvHB>  (798) 
-2.907049

>  <ID>  (798) 
19

>  <Unaligned Pharm. Score>  (798) 
37.57

>  <CG3:ProDesolv>  (798) 
2.624946

>  <IC50>  (798) 
56

>  <COVALENT_DIST>  (798) 
1.72

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5276   20.1816   -8.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   20.5230   -7.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   19.6689   -6.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   18.2285   -6.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   17.9029   -5.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   16.4727   -4.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   15.7738   -4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   16.4295   -3.7868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   15.7000   -3.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   14.3765   -2.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   13.7828   -3.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   12.4480   -3.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   12.1965   -3.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   13.3876   -4.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   14.3991   -4.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   13.5067   -4.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   11.1938   -3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   11.7560   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   16.2548   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   15.9664   -5.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   18.6721   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   19.3318   -4.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   20.2174   -5.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   21.2280   -5.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   20.3295   -5.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   18.5557   -4.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   19.9374   -3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   19.7153   -3.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   20.2196   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   19.2245   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   20.4479   -4.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   17.9505   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   18.1591   -5.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   17.7299   -6.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   17.8700   -7.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   21.9280   -7.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   22.8757   -7.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   22.6095   -8.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   23.9249   -7.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   22.1540   -6.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (799) 
49

>  <CG3:LigDesolv>  (799) 
4.501623

>  <CG3:Clash>  (799) 
0.544795

>  <Binding Affinity Score>  (799) 
-24.07

>  <CG4:HB>  (799) 
-2.432651

>  <FredScore>  (799) 
-5.573421

>  <CG3:Steric>  (799) 
-8.259117

>  <CG3:LigDesolvHB>  (799) 
-2.647408

>  <ID>  (799) 
19

>  <Unaligned Pharm. Score>  (799) 
47.04

>  <CG3:ProDesolv>  (799) 
2.719337

>  <IC50>  (799) 
56

>  <COVALENT_DIST>  (799) 
0.87

$$$$
19
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.1148   21.5427   -7.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   20.3451   -6.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   19.5062   -5.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   18.0631   -5.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   17.7019   -4.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   16.2605   -4.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   15.6174   -3.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   16.3452   -3.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   15.6681   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   14.3351   -2.7015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   13.6688   -3.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   12.3061   -3.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   11.9781   -4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   13.1481   -4.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   14.2254   -3.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   13.2103   -5.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   10.9429   -4.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   11.6448   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   16.2801   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   15.7002   -5.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   18.2374   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   19.7456   -3.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   20.0609   -4.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   21.1439   -4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   19.6196   -4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   20.1128   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   20.2898   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   17.9651   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   18.3600   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   16.8933   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   18.4467   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   17.7401   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   18.1337   -4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   17.5554   -5.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   17.7261   -6.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   19.7592   -8.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   20.2732   -9.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   21.1073   -9.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   19.8860  -10.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   18.9276   -8.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (800) 
50

>  <CG3:LigDesolv>  (800) 
3.299839

>  <CG3:Clash>  (800) 
0.704539

>  <Binding Affinity Score>  (800) 
-24.84

>  <CG4:HB>  (800) 
-2.365111

>  <FredScore>  (800) 
-5.210817

>  <CG3:Steric>  (800) 
-6.243961

>  <CG3:LigDesolvHB>  (800) 
-2.65431

>  <ID>  (800) 
19

>  <Unaligned Pharm. Score>  (800) 
37.61

>  <CG3:ProDesolv>  (800) 
2.048186

>  <IC50>  (800) 
56

>  <COVALENT_DIST>  (800) 
2.33

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8639   16.7464   -7.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   16.6380   -6.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   17.4082   -5.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   17.3386   -4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   17.1809   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   15.8485   -4.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   15.2199   -4.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   15.9591   -3.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   15.2961   -3.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   13.9675   -3.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   13.2894   -3.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   11.9274   -3.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   11.5853   -3.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   12.7452   -4.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   13.8310   -4.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   12.7954   -4.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   10.5484   -3.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   11.2757   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   15.9170   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   15.3583   -5.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   18.2254   -4.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   18.2886   -6.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   18.4273   -6.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   18.3069   -7.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   19.4415   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   19.1367   -6.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   17.3826   -6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   19.6059   -4.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   19.5426   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   20.3153   -4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   19.9471   -4.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   17.9175   -4.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   17.2723   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   18.2295   -3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   16.4777   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   15.6200   -5.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   15.3068   -5.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460   15.7967   -6.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468   14.5674   -4.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   15.1536   -4.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (801) 
1

>  <CG3:LigDesolv>  (801) 
3.509139

>  <CG3:Clash>  (801) 
0.303836

>  <Binding Affinity Score>  (801) 
-27.48

>  <CG4:HB>  (801) 
-2.566384

>  <FredScore>  (801) 
-11.516488

>  <CG3:Steric>  (801) 
-11.11799

>  <CG3:LigDesolvHB>  (801) 
-3.216385

>  <ID>  (801) 
20

>  <Unaligned Pharm. Score>  (801) 
38.14

>  <CG3:ProDesolv>  (801) 
1.571297

>  <IC50>  (801) 
7570

>  <COVALENT_DIST>  (801) 
8.76

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9660   16.8869   -7.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   16.7785   -6.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   17.5487   -5.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   17.4791   -4.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   17.3214   -4.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   15.9890   -4.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   15.3603   -4.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   16.0996   -3.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   15.4365   -3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   14.1080   -3.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   13.4299   -3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   12.0679   -3.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   11.7258   -3.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   12.8857   -4.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   13.9715   -4.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   12.9359   -4.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   10.6889   -3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   11.4162   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   16.0575   -3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   15.4988   -5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   18.3659   -4.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   18.4291   -6.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   18.5677   -6.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   18.4474   -7.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   19.5820   -6.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   19.2772   -6.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   17.5231   -6.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   19.7464   -4.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   19.6831   -3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   20.4557   -4.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   20.0875   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   18.0580   -4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   17.4128   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   18.3700   -3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   16.6181   -3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   15.7605   -5.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5118   15.4473   -5.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481   15.9372   -6.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0488   14.7079   -4.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   15.2941   -4.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (802) 
2

>  <CG3:LigDesolv>  (802) 
3.476265

>  <CG3:Clash>  (802) 
0.276626

>  <Binding Affinity Score>  (802) 
-25.15

>  <CG4:HB>  (802) 
-2.475981

>  <FredScore>  (802) 
-11.446272

>  <CG3:Steric>  (802) 
-11.015831

>  <CG3:LigDesolvHB>  (802) 
-3.216296

>  <ID>  (802) 
20

>  <Unaligned Pharm. Score>  (802) 
38.28

>  <CG3:ProDesolv>  (802) 
1.508944

>  <IC50>  (802) 
7570

>  <COVALENT_DIST>  (802) 
8.72

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5106   21.3171   -5.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   20.1746   -4.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   19.1635   -4.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   17.8599   -4.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   16.7214   -5.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   15.4606   -4.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   14.9568   -4.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   15.8065   -3.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   15.2630   -3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   13.9605   -3.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   13.1690   -3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   11.7995   -3.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   11.3262   -4.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   12.4084   -4.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341   13.5813   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   12.3508   -4.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   10.2629   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   11.2268   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   15.9704   -3.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   14.9249   -4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   16.7676   -6.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   18.1569   -6.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   19.2784   -5.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   19.2305   -4.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   20.2317   -6.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   18.3112   -7.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   18.2195   -7.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   15.6899   -7.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   14.7063   -6.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   15.7603   -7.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   15.8307   -7.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   16.6004   -5.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   16.8141   -5.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   17.8379   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   17.7528   -3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   19.8561   -3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   20.5512   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   21.3356   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   20.3636   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   19.0670   -4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (803) 
3

>  <CG3:LigDesolv>  (803) 
2.943948

>  <CG3:Clash>  (803) 
0.289099

>  <Binding Affinity Score>  (803) 
-28.7

>  <CG4:HB>  (803) 
-2.558402

>  <FredScore>  (803) 
-11.16948

>  <CG3:Steric>  (803) 
-10.814858

>  <CG3:LigDesolvHB>  (803) 
-3.371362

>  <ID>  (803) 
20

>  <Unaligned Pharm. Score>  (803) 
-1.0

>  <CG3:ProDesolv>  (803) 
2.342095

>  <IC50>  (803) 
7570

>  <COVALENT_DIST>  (803) 
5.19

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9929   16.9169   -4.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   17.3448   -5.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   17.9874   -5.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   18.3082   -4.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   17.8176   -4.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   16.3668   -4.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   15.6308   -3.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   16.2671   -3.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   15.5016   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   14.1580   -3.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   13.5852   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   12.2382   -3.4186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   12.0151   -3.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   13.2373   -4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   14.2386   -3.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   13.3832   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   11.0082   -3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   11.5201   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   16.0415   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   15.8737   -4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   18.2661   -5.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   17.9523   -6.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   18.4458   -6.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   18.0637   -7.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   19.5367   -6.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   18.4101   -7.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   16.8674   -6.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   19.7548   -5.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   19.9420   -4.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   20.0369   -6.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   20.3499   -5.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   17.6991   -5.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   18.2001   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   19.3876   -3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   17.8232   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   17.1582   -6.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   15.9188   -7.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940   15.0681   -6.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   15.7181   -7.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398   18.0314   -7.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (804) 
4

>  <CG3:LigDesolv>  (804) 
3.771326

>  <CG3:Clash>  (804) 
0.258396

>  <Binding Affinity Score>  (804) 
-25.94

>  <CG4:HB>  (804) 
-2.526772

>  <FredScore>  (804) 
-11.163457

>  <CG3:Steric>  (804) 
-11.401502

>  <CG3:LigDesolvHB>  (804) 
-3.215007

>  <ID>  (804) 
20

>  <Unaligned Pharm. Score>  (804) 
38.18

>  <CG3:ProDesolv>  (804) 
1.950103

>  <IC50>  (804) 
7570

>  <COVALENT_DIST>  (804) 
7.29

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5752   16.7975   -7.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   16.6175   -6.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   17.4131   -5.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   17.2559   -4.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   17.2147   -4.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   15.9620   -4.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   15.4022   -4.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   16.2034   -3.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   15.6063   -3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   14.2912   -3.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   13.5495   -3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   12.1822   -3.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   11.7668   -4.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   12.8846   -4.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   14.0197   -4.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   12.8749   -4.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   10.7144   -4.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   11.5739   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   16.2758   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   15.4768   -5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   18.3887   -4.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   18.5346   -6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   18.5519   -6.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   18.4946   -7.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   19.5092   -6.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   19.4613   -6.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   17.7083   -6.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   19.6964   -4.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   19.5801   -2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   20.5004   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   19.9439   -4.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   18.1752   -4.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   17.2353   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   18.0645   -3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   16.3191   -4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516   15.4778   -6.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   15.0845   -6.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6825   15.5989   -7.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855   14.2544   -6.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   14.9904   -5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (805) 
5

>  <CG3:LigDesolv>  (805) 
3.481182

>  <CG3:Clash>  (805) 
0.303805

>  <Binding Affinity Score>  (805) 
-23.18

>  <CG4:HB>  (805) 
-2.427258

>  <FredScore>  (805) 
-11.073732

>  <CG3:Steric>  (805) 
-10.939507

>  <CG3:LigDesolvHB>  (805) 
-3.159207

>  <ID>  (805) 
20

>  <Unaligned Pharm. Score>  (805) 
38.31

>  <CG3:ProDesolv>  (805) 
1.667253

>  <IC50>  (805) 
7570

>  <COVALENT_DIST>  (805) 
8.6

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.5745   17.3480   -7.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   17.2397   -6.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   18.0099   -5.4674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   17.9403   -4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   17.7826   -3.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   16.4501   -4.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   15.8215   -4.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   16.5607   -3.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   15.8977   -3.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   14.5692   -3.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   13.8910   -3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   12.5290   -3.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   12.1869   -3.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   13.3469   -4.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   14.4326   -3.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   13.3970   -4.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   11.1500   -3.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   11.8773   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   16.5186   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   15.9600   -5.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   18.8271   -4.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   18.8903   -6.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   19.0289   -6.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   18.9086   -7.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   20.0432   -5.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   19.7383   -6.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   17.9843   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   20.2076   -4.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   20.1442   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   20.9169   -4.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   20.5487   -4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   18.5191   -4.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   17.8739   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   18.8311   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   17.0793   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   16.2216   -5.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203   15.9084   -5.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566   16.3984   -6.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573   15.1690   -4.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   15.7553   -4.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (806) 
6

>  <CG3:LigDesolv>  (806) 
3.60386

>  <CG3:Clash>  (806) 
0.28891

>  <Binding Affinity Score>  (806) 
-26.3

>  <CG4:HB>  (806) 
-2.615844

>  <FredScore>  (806) 
-10.920873

>  <CG3:Steric>  (806) 
-10.388577

>  <CG3:LigDesolvHB>  (806) 
-3.506302

>  <ID>  (806) 
20

>  <Unaligned Pharm. Score>  (806) 
37.31

>  <CG3:ProDesolv>  (806) 
1.69708

>  <IC50>  (806) 
7570

>  <COVALENT_DIST>  (806) 
8.17

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6653   17.3754   -4.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   17.8033   -5.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   18.4459   -5.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   18.7667   -4.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   18.2761   -4.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   16.8253   -4.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   16.0893   -3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   16.7255   -3.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   15.9600   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   14.6164   -3.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   14.0436   -3.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   12.6966   -3.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   12.4736   -3.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   13.6957   -3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   14.6971   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   13.8417   -4.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   11.4666   -3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   11.9786   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   16.5000   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   16.3321   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   18.7246   -5.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   18.4107   -6.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   18.9043   -6.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   18.5221   -7.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   19.9951   -6.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   18.8686   -7.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   17.3259   -6.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   20.2132   -5.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   20.4005   -4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   20.4954   -6.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   20.8083   -5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   18.1576   -5.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   18.6586   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   19.8460   -3.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   18.2817   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   17.6167   -6.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   16.3772   -6.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   15.5265   -6.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262   16.1766   -7.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122   18.4899   -7.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (807) 
7

>  <CG3:LigDesolv>  (807) 
3.893222

>  <CG3:Clash>  (807) 
0.27569

>  <Binding Affinity Score>  (807) 
-25.95

>  <CG4:HB>  (807) 
-2.6007

>  <FredScore>  (807) 
-10.775997

>  <CG3:Steric>  (807) 
-10.947942

>  <CG3:LigDesolvHB>  (807) 
-3.579632

>  <ID>  (807) 
20

>  <Unaligned Pharm. Score>  (807) 
36.78

>  <CG3:ProDesolv>  (807) 
2.183364

>  <IC50>  (807) 
7570

>  <COVALENT_DIST>  (807) 
6.75

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1573   19.9825   -4.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   19.9338   -5.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   18.8277   -5.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   17.6360   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   16.3784   -5.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   15.2299   -4.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   14.8931   -4.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   15.8641   -3.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   15.4820   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   14.2391   -3.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   13.3213   -3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   11.9705   -3.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   11.3421   -3.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   12.3044   -3.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   13.5627   -3.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   12.1124   -4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   10.2675   -3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   11.5089   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   16.2837   -3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093   14.6471   -4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   16.2114   -5.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   17.4911   -6.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   18.7372   -5.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   18.7054   -4.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   19.6088   -6.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   17.6125   -7.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   17.4073   -7.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   15.0068   -6.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   14.0981   -6.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   14.9282   -7.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   15.1311   -7.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   16.0583   -5.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   16.4588   -6.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   17.7625   -3.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   17.5558   -3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   21.1382   -5.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   22.0629   -5.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   21.9244   -4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   22.9681   -5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   21.2403   -6.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (808) 
8

>  <CG3:LigDesolv>  (808) 
3.019927

>  <CG3:Clash>  (808) 
0.289406

>  <Binding Affinity Score>  (808) 
-24.78

>  <CG4:HB>  (808) 
-2.390265

>  <FredScore>  (808) 
-10.718171

>  <CG3:Steric>  (808) 
-10.320438

>  <CG3:LigDesolvHB>  (808) 
-3.250299

>  <ID>  (808) 
20

>  <Unaligned Pharm. Score>  (808) 
-1.0

>  <CG3:ProDesolv>  (808) 
1.933499

>  <IC50>  (808) 
7570

>  <COVALENT_DIST>  (808) 
2.94

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.0669   16.8615   -5.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   17.4176   -5.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   18.1505   -5.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   18.4279   -4.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   18.0640   -4.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   16.6179   -4.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   15.9427   -3.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   16.6380   -3.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   15.9304   -2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   14.5945   -2.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   13.9613   -3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   12.6049   -3.6201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   12.3138   -4.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   13.5014   -4.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   14.5515   -3.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   13.5928   -4.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   11.2891   -4.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   11.9242   -3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   16.5168   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   16.0809   -4.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   18.6743   -5.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   18.3965   -6.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   18.7594   -6.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   18.3992   -7.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   19.8501   -6.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   18.9621   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   17.3332   -7.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   20.1776   -5.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   20.3437   -4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   20.5759   -6.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   20.6881   -5.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   18.1952   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   18.4157   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   19.4824   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   17.8342   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   17.2929   -7.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478   16.0762   -7.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   15.1986   -7.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   15.9207   -8.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   18.1915   -7.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (809) 
9

>  <CG3:LigDesolv>  (809) 
3.513935

>  <CG3:Clash>  (809) 
0.205007

>  <Binding Affinity Score>  (809) 
-23.61

>  <CG4:HB>  (809) 
-2.282763

>  <FredScore>  (809) 
-10.713654

>  <CG3:Steric>  (809) 
-11.152363

>  <CG3:LigDesolvHB>  (809) 
-3.080436

>  <ID>  (809) 
20

>  <Unaligned Pharm. Score>  (809) 
37.45

>  <CG3:ProDesolv>  (809) 
2.082967

>  <IC50>  (809) 
7570

>  <COVALENT_DIST>  (809) 
6.88

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.6165   17.7645   -6.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   17.9395   -5.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   18.5597   -5.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   18.8285   -4.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   18.3170   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   16.8646   -4.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   16.0983   -3.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   16.7044   -3.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   15.9100   -3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   14.5633   -2.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   14.0212   -3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   12.6797   -3.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   12.4911   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   13.7301   -4.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   14.7063   -3.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   13.9035   -4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   11.4936   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   11.9431   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   16.4263   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   16.3937   -4.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   18.7955   -5.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   18.5359   -6.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   19.0480   -6.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   18.7029   -7.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   20.1406   -6.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   19.0149   -7.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   17.4577   -6.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   20.2755   -5.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   20.4244   -4.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   20.5783   -6.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   20.8820   -5.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   18.2165   -5.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   18.6621   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   19.9013   -3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   18.3256   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   17.4589   -4.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   16.1592   -3.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   15.4740   -4.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   15.7467   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078   18.1730   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (810) 
10

>  <CG3:LigDesolv>  (810) 
3.152929

>  <CG3:Clash>  (810) 
0.368966

>  <Binding Affinity Score>  (810) 
-29.62

>  <CG4:HB>  (810) 
-2.575707

>  <FredScore>  (810) 
-10.569743

>  <CG3:Steric>  (810) 
-10.008037

>  <CG3:LigDesolvHB>  (810) 
-3.453575

>  <ID>  (810) 
20

>  <Unaligned Pharm. Score>  (810) 
-1.0

>  <CG3:ProDesolv>  (810) 
1.94568

>  <IC50>  (810) 
7570

>  <COVALENT_DIST>  (810) 
7.75

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1038   20.4198   -4.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   20.2172   -5.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   19.1749   -5.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   17.9328   -4.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   16.7126   -5.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   15.5171   -4.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   15.0761   -4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   15.9719   -3.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   15.4891   -3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   14.2085   -3.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   13.3691   -3.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   12.0061   -3.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   11.4740   -3.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   12.5114   -4.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   13.7171   -3.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   12.4030   -4.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   10.4061   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   11.4751   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   16.2324   -3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   14.9807   -4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   16.6676   -6.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   17.9961   -6.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   19.2012   -5.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   19.1965   -5.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   20.1063   -6.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   18.0994   -7.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   17.9992   -7.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   15.5027   -7.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   14.5621   -6.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   15.5105   -7.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   15.6008   -7.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   16.5421   -5.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   16.7641   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   17.9726   -3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   17.8741   -3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   21.1512   -6.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   21.7373   -6.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   21.5259   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   22.4321   -7.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   21.3369   -6.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (811) 
11

>  <CG3:LigDesolv>  (811) 
3.1984

>  <CG3:Clash>  (811) 
0.246293

>  <Binding Affinity Score>  (811) 
-22.94

>  <CG4:HB>  (811) 
-2.470673

>  <FredScore>  (811) 
-10.420576

>  <CG3:Steric>  (811) 
-10.601976

>  <CG3:LigDesolvHB>  (811) 
-3.365717

>  <ID>  (811) 
20

>  <Unaligned Pharm. Score>  (811) 
-1.0

>  <CG3:ProDesolv>  (811) 
2.573098

>  <IC50>  (811) 
7570

>  <COVALENT_DIST>  (811) 
1.77

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5513   20.5604   -3.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   20.4610   -4.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   19.4770   -5.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   18.1773   -4.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   17.0260   -5.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   15.7729   -4.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   15.2385   -4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   16.0621   -3.8108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   15.4893   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   14.1795   -3.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   13.4148   -3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   12.0460   -3.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   11.6040   -4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   12.7059   -4.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   13.8587   -4.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   12.6743   -4.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   10.5463   -4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   11.4537   -3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   16.1764   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   15.2666   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   17.1016   -6.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   18.4859   -6.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   19.6189   -5.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532   19.6083   -5.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   20.5658   -6.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   18.6043   -7.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   18.5718   -7.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   16.0097   -7.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   15.0311   -6.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   16.1016   -7.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   16.1138   -8.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   16.9715   -5.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   17.0813   -6.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   18.1330   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   18.1067   -3.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   21.4617   -5.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   22.0008   -6.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   21.7036   -5.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   22.7403   -6.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   21.7327   -6.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (812) 
12

>  <CG3:LigDesolv>  (812) 
3.278203

>  <CG3:Clash>  (812) 
0.281309

>  <Binding Affinity Score>  (812) 
-23.56

>  <CG4:HB>  (812) 
-2.626337

>  <FredScore>  (812) 
-10.217912

>  <CG3:Steric>  (812) 
-10.640328

>  <CG3:LigDesolvHB>  (812) 
-3.429871

>  <ID>  (812) 
20

>  <Unaligned Pharm. Score>  (812) 
-1.0

>  <CG3:ProDesolv>  (812) 
2.919113

>  <IC50>  (812) 
7570

>  <COVALENT_DIST>  (812) 
2.36

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5544   20.4069   -3.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   20.3075   -4.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   19.3234   -4.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   18.0237   -4.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   16.8724   -5.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   15.6194   -4.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   15.0850   -4.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   15.9086   -3.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   15.3358   -3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.0259   -2.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   13.2612   -3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   11.8925   -3.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   11.4505   -3.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   12.5524   -4.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   13.7051   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   12.5207   -4.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   10.3927   -3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   11.3002   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   16.0228   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   15.1131   -4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   16.9481   -6.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   18.3324   -6.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   19.4654   -5.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   19.4548   -5.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   20.4123   -6.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   18.4507   -7.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   18.4183   -7.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   15.8561   -7.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   14.8776   -6.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   15.9481   -7.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   15.9603   -7.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   16.8180   -5.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   16.9278   -5.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   17.9794   -3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   17.9532   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   21.3081   -5.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   21.8473   -5.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   21.5500   -5.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   22.5868   -6.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   21.5792   -6.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (813) 
13

>  <CG3:LigDesolv>  (813) 
3.328883

>  <CG3:Clash>  (813) 
0.306143

>  <Binding Affinity Score>  (813) 
-21.56

>  <CG4:HB>  (813) 
-2.512901

>  <FredScore>  (813) 
-10.211175

>  <CG3:Steric>  (813) 
-10.910381

>  <CG3:LigDesolvHB>  (813) 
-3.254099

>  <ID>  (813) 
20

>  <Unaligned Pharm. Score>  (813) 
-1.0

>  <CG3:ProDesolv>  (813) 
2.83118

>  <IC50>  (813) 
7570

>  <COVALENT_DIST>  (813) 
2.54

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1941   21.2676   -6.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   20.1893   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   19.2394   -5.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   18.0156   -4.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   16.7649   -5.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   15.5991   -4.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   15.0628   -4.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   15.8699   -4.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   15.2960   -3.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   13.9996   -3.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   13.2509   -3.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   11.8984   -3.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   11.4700   -3.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   12.5641   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   13.6980   -4.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   12.5397   -4.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   10.4261   -3.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   11.3080   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   15.9697   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   15.1585   -4.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   16.8152   -6.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   18.1215   -7.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   19.3533   -6.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   19.4646   -5.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   20.2336   -6.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   18.1126   -8.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   18.1997   -7.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   15.6151   -7.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   14.6950   -6.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   15.6922   -7.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   15.5983   -8.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   16.8062   -5.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   16.6995   -6.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   17.9834   -4.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   18.0708   -3.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   19.8826   -4.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   20.6952   -3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   21.5644   -3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   20.5224   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   19.0066   -5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (814) 
14

>  <CG3:LigDesolv>  (814) 
3.467087

>  <CG3:Clash>  (814) 
0.262465

>  <Binding Affinity Score>  (814) 
-27.59

>  <CG4:HB>  (814) 
-2.572953

>  <FredScore>  (814) 
-10.017705

>  <CG3:Steric>  (814) 
-10.374372

>  <CG3:LigDesolvHB>  (814) 
-3.485376

>  <ID>  (814) 
20

>  <Unaligned Pharm. Score>  (814) 
-1.0

>  <CG3:ProDesolv>  (814) 
2.685444

>  <IC50>  (814) 
7570

>  <COVALENT_DIST>  (814) 
4.44

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.6190   20.5803   -3.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   20.6006   -4.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   19.6723   -4.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   18.3111   -3.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   17.2646   -5.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   15.9463   -4.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   15.3301   -3.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   16.0816   -3.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   15.4303   -3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   14.1031   -3.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   13.4124   -3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   12.0482   -3.6807 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   11.6920   -4.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   12.8452   -4.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   13.9411   -4.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   12.8841   -4.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   10.6512   -4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   11.4040   -3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   16.0609   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   15.4555   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   17.4600   -5.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   18.9039   -6.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   19.9296   -5.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   19.8795   -4.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   20.9243   -5.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   19.0706   -7.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   19.0691   -6.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   16.4784   -6.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   15.4583   -6.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   16.6528   -7.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   16.6208   -7.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   17.2933   -5.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   17.3565   -5.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   18.1846   -3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   18.1951   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   21.6918   -5.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   22.2044   -5.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   21.8202   -4.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   23.0066   -5.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   22.0485   -5.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (815) 
15

>  <CG3:LigDesolv>  (815) 
3.409258

>  <CG3:Clash>  (815) 
0.277209

>  <Binding Affinity Score>  (815) 
-21.61

>  <CG4:HB>  (815) 
-2.602776

>  <FredScore>  (815) 
-9.856779

>  <CG3:Steric>  (815) 
-10.335824

>  <CG3:LigDesolvHB>  (815) 
-3.264447

>  <ID>  (815) 
20

>  <Unaligned Pharm. Score>  (815) 
38.4

>  <CG3:ProDesolv>  (815) 
2.6598

>  <IC50>  (815) 
7570

>  <COVALENT_DIST>  (815) 
3.08

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5342   20.1533   -4.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   20.1870   -5.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   19.1652   -5.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   17.9690   -4.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   16.6920   -5.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   15.5490   -4.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   15.1085   -3.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   15.9944   -3.8087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   15.5126   -3.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   14.2416   -3.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   13.4116   -3.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   12.0597   -3.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   11.5352   -3.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   12.5661   -3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   13.7600   -3.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   12.4612   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   10.4764   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   11.5311   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   16.2479   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   15.0509   -4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   16.6312   -5.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   17.9124   -6.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   19.1739   -5.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   19.2398   -5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   20.0390   -6.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   17.9418   -7.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   17.9101   -7.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   15.4044   -6.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   14.4991   -6.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   15.4027   -7.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   15.4324   -7.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   16.5759   -5.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   16.6737   -6.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   18.0167   -3.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   17.9832   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   21.4017   -6.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   22.4099   -5.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   22.3304   -4.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   23.3270   -5.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   21.4435   -7.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (816) 
16

>  <CG3:LigDesolv>  (816) 
3.162972

>  <CG3:Clash>  (816) 
0.2984

>  <Binding Affinity Score>  (816) 
-24.72

>  <CG4:HB>  (816) 
-2.546932

>  <FredScore>  (816) 
-9.856386

>  <CG3:Steric>  (816) 
-9.814021

>  <CG3:LigDesolvHB>  (816) 
-3.427457

>  <ID>  (816) 
20

>  <Unaligned Pharm. Score>  (816) 
-1.0

>  <CG3:ProDesolv>  (816) 
2.470652

>  <IC50>  (816) 
7570

>  <COVALENT_DIST>  (816) 
2.39

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.9989   16.8196   -7.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   17.1648   -6.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   17.9363   -6.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   18.4067   -4.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   18.0683   -4.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   16.6338   -4.6548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   16.0429   -4.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   16.8154   -3.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   16.1886   -3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   14.8680   -3.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   14.1557   -3.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   12.7915   -3.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   12.4098   -3.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   13.5462   -4.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   14.6582   -4.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   13.5637   -4.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   11.3650   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   12.1637   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   16.8356   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   16.0401   -4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   18.5114   -6.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   18.0361   -7.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   18.3826   -7.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   17.8893   -8.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   19.4615   -7.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   18.4854   -8.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   16.9477   -7.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   20.0309   -6.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   20.3353   -5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   20.3124   -7.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   20.5315   -6.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   18.0431   -6.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   18.5577   -3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   19.4872   -4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   17.9183   -4.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   16.7300   -4.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   15.4234   -4.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   14.6994   -5.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   15.0431   -3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   17.4821   -4.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (817) 
17

>  <CG3:LigDesolv>  (817) 
3.733747

>  <CG3:Clash>  (817) 
0.269098

>  <Binding Affinity Score>  (817) 
-22.07

>  <CG4:HB>  (817) 
-2.18812

>  <FredScore>  (817) 
-9.748903

>  <CG3:Steric>  (817) 
-10.374976

>  <CG3:LigDesolvHB>  (817) 
-3.062454

>  <ID>  (817) 
20

>  <Unaligned Pharm. Score>  (817) 
36.92

>  <CG3:ProDesolv>  (817) 
1.873802

>  <IC50>  (817) 
7570

>  <COVALENT_DIST>  (817) 
8.16

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7382   19.4925   -4.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   19.4697   -4.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   18.3374   -5.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   17.0773   -4.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   15.9378   -5.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   14.7084   -4.7803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   14.3782   -4.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   15.3580   -3.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   14.9819   -3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   13.7375   -3.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   12.8109   -3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   11.4565   -3.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   10.8188   -4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   11.7789   -4.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   13.0454   -4.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   11.5801   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    9.7400   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   10.9983   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   15.7906   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   14.0609   -4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   15.7980   -6.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   17.1474   -6.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   18.2765   -5.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233   18.1148   -5.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   19.2097   -6.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   17.4034   -7.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   17.0718   -7.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   14.7201   -7.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   13.7586   -6.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   14.6571   -7.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   14.9723   -8.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   15.5172   -5.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   16.1462   -6.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   17.1908   -3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   16.8638   -3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   20.7365   -5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   21.5424   -4.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   21.2640   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   22.4854   -5.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   20.9793   -6.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (818) 
18

>  <CG3:LigDesolv>  (818) 
3.051947

>  <CG3:Clash>  (818) 
0.373127

>  <Binding Affinity Score>  (818) 
-18.93

>  <CG4:HB>  (818) 
-2.215809

>  <FredScore>  (818) 
-9.657065

>  <CG3:Steric>  (818) 
-9.468095

>  <CG3:LigDesolvHB>  (818) 
-3.130011

>  <ID>  (818) 
20

>  <Unaligned Pharm. Score>  (818) 
-1.0

>  <CG3:ProDesolv>  (818) 
1.731775

>  <IC50>  (818) 
7570

>  <COVALENT_DIST>  (818) 
3.62

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.1887   18.2654   -3.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   18.3457   -4.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   17.4354   -5.5129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   16.2049   -4.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   16.2347   -4.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   14.8800   -4.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   14.5782   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   15.5784   -3.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   15.2298   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.9958   -3.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   13.0480   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   11.6970   -3.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   11.0332   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   11.9727   -4.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   13.2534   -4.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   11.7512   -4.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    9.9527   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   11.2578   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   16.0542   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   14.1190   -4.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   16.8099   -6.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   16.8860   -7.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   17.6601   -6.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   17.3525   -7.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   18.7234   -7.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   17.3659   -8.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   15.8721   -7.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   18.1881   -6.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   18.1056   -5.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   18.5619   -6.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   18.8818   -5.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   16.1381   -6.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   16.8382   -4.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   16.0697   -3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   15.3763   -5.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   19.4751   -5.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   20.6297   -5.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   20.7280   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   21.4947   -5.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   19.3382   -6.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (819) 
19

>  <CG3:LigDesolv>  (819) 
3.939285

>  <CG3:Clash>  (819) 
0.475544

>  <Binding Affinity Score>  (819) 
-22.71

>  <CG4:HB>  (819) 
-2.312429

>  <FredScore>  (819) 
-9.520546

>  <CG3:Steric>  (819) 
-10.07409

>  <CG3:LigDesolvHB>  (819) 
-3.623038

>  <ID>  (819) 
20

>  <Unaligned Pharm. Score>  (819) 
-1.0

>  <CG3:ProDesolv>  (819) 
2.074182

>  <IC50>  (819) 
7570

>  <COVALENT_DIST>  (819) 
5.93

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.5358   17.3509   -8.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   17.2488   -7.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   18.0155   -6.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   17.9535   -4.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   17.7843   -4.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   16.4453   -4.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   15.8101   -4.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   16.5424   -3.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   15.8731   -2.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   14.5441   -2.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   13.8731   -3.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   12.5126   -3.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   12.1783   -3.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   13.3418   -4.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   14.4216   -3.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   13.3980   -4.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   11.1438   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   11.8570   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   16.4885   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   15.9556   -5.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   18.8158   -5.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   18.8719   -6.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   19.0225   -6.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   18.8968   -8.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   20.0413   -6.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   19.7119   -6.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   17.9591   -7.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   20.2018   -4.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   20.1430   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   20.9017   -4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   20.5519   -4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   18.4987   -4.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   17.8817   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   18.8514   -4.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   17.1004   -4.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   16.2430   -6.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   15.9382   -7.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   16.4260   -7.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   15.2079   -6.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   15.7785   -5.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (820) 
20

>  <CG3:LigDesolv>  (820) 
3.879851

>  <CG3:Clash>  (820) 
0.304643

>  <Binding Affinity Score>  (820) 
-23.77

>  <CG4:HB>  (820) 
-2.411365

>  <FredScore>  (820) 
-9.315381

>  <CG3:Steric>  (820) 
-10.608309

>  <CG3:LigDesolvHB>  (820) 
-2.739141

>  <ID>  (820) 
20

>  <Unaligned Pharm. Score>  (820) 
37.33

>  <CG3:ProDesolv>  (820) 
2.258939

>  <IC50>  (820) 
7570

>  <COVALENT_DIST>  (820) 
7.44

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.7755   20.1166   -5.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   20.2252   -5.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   19.2957   -5.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   18.1142   -4.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   16.8232   -5.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   15.7045   -4.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   15.1710   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   15.9668   -4.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   15.3963   -3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   14.1132   -3.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   13.3752   -3.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   12.0374   -3.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   11.6167   -3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   12.7009   -3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   13.8206   -3.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   12.6793   -3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   10.5847   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   11.4515   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   16.0607   -3.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   15.2965   -3.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   16.8603   -5.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   18.1230   -6.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   19.3948   -5.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   19.5623   -5.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   20.2393   -6.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   18.0548   -7.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   18.1964   -6.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   15.6156   -6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   14.7279   -5.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   15.6847   -6.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   15.5425   -7.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   16.9077   -4.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   16.7019   -6.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   18.0884   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   18.2276   -3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   21.4310   -6.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   22.5162   -5.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   22.5044   -4.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   23.4313   -6.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   21.4040   -7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (821) 
21

>  <CG3:LigDesolv>  (821) 
3.580402

>  <CG3:Clash>  (821) 
0.28119

>  <Binding Affinity Score>  (821) 
-23.25

>  <CG4:HB>  (821) 
-2.615556

>  <FredScore>  (821) 
-9.191689

>  <CG3:Steric>  (821) 
-9.422312

>  <CG3:LigDesolvHB>  (821) 
-3.516687

>  <ID>  (821) 
20

>  <Unaligned Pharm. Score>  (821) 
-1.0

>  <CG3:ProDesolv>  (821) 
2.501275

>  <IC50>  (821) 
7570

>  <COVALENT_DIST>  (821) 
2.02

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.7944   21.8851   -5.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   20.7413   -4.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   19.9378   -4.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   18.6098   -4.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   17.5212   -5.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   16.2514   -4.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   15.5139   -4.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   16.1470   -3.8752 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   15.3802   -3.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   14.0378   -3.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   13.4680   -3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   12.1230   -3.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   11.9029   -3.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   13.1250   -4.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   14.1232   -3.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   13.2729   -4.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   10.8978   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   11.4043   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   15.9177   -3.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   15.8903   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   17.8375   -5.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   19.2430   -6.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   20.3057   -5.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   20.4134   -4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   21.2608   -5.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   19.2558   -7.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   19.5041   -6.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   16.8070   -6.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   15.8206   -6.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   17.0695   -7.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   16.7926   -7.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   17.8297   -4.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   17.4539   -5.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   18.3913   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   18.6493   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   20.1830   -4.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   20.8054   -2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   21.7058   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   20.4438   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   19.2834   -4.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (822) 
22

>  <CG3:LigDesolv>  (822) 
3.585104

>  <CG3:Clash>  (822) 
0.237381

>  <Binding Affinity Score>  (822) 
-19.08

>  <CG4:HB>  (822) 
-2.517969

>  <FredScore>  (822) 
-9.051428

>  <CG3:Steric>  (822) 
-10.053725

>  <CG3:LigDesolvHB>  (822) 
-2.923558

>  <ID>  (822) 
20

>  <Unaligned Pharm. Score>  (822) 
38.07

>  <CG3:ProDesolv>  (822) 
2.621338

>  <IC50>  (822) 
7570

>  <COVALENT_DIST>  (822) 
5.47

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.4945   22.0075   -5.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   20.8670   -4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   20.0200   -5.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   18.7016   -4.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   17.5859   -5.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   16.3240   -4.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   15.6338   -4.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   16.3139   -3.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   15.5922   -3.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   14.2550   -3.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   13.6373   -3.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   12.2840   -3.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   12.0102   -4.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   13.2058   -4.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   14.2431   -4.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   13.3109   -5.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   10.9905   -4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   11.5942   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   16.1666   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   15.9322   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   17.8421   -6.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   19.2397   -7.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   20.3313   -6.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   20.4211   -5.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   21.2814   -6.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   19.2673   -7.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   19.4581   -7.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   16.7841   -7.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   15.8018   -7.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   17.0044   -8.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   16.7881   -8.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   17.8150   -5.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   17.5378   -6.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   18.5261   -3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   18.7254   -3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   20.3628   -3.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   21.0165   -2.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   21.9027   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   20.6950   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   19.4759   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (823) 
23

>  <CG3:LigDesolv>  (823) 
3.244324

>  <CG3:Clash>  (823) 
0.15255

>  <Binding Affinity Score>  (823) 
-20.96

>  <CG4:HB>  (823) 
-2.064192

>  <FredScore>  (823) 
-9.025837

>  <CG3:Steric>  (823) 
-10.386378

>  <CG3:LigDesolvHB>  (823) 
-2.495335

>  <ID>  (823) 
20

>  <Unaligned Pharm. Score>  (823) 
37.98

>  <CG3:ProDesolv>  (823) 
2.523194

>  <IC50>  (823) 
7570

>  <COVALENT_DIST>  (823) 
5.22

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.3842   20.4874   -6.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   19.4995   -5.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   18.3448   -5.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   17.2596   -4.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   15.9247   -5.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   14.8834   -4.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   14.6722   -4.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   15.7146   -4.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   15.4546   -3.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   14.2746   -3.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   13.2811   -3.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   11.9657   -3.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   11.2361   -3.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   12.0965   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   13.3958   -3.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   11.8111   -4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   10.1709   -3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   11.5914   -3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   16.3110   -3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   14.2822   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   15.6034   -6.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   16.7768   -6.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   18.1045   -6.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   18.0974   -5.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   18.8971   -6.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   16.8596   -7.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   16.5878   -7.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   14.3142   -6.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   13.4792   -6.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   14.1276   -7.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   14.4120   -7.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   15.4755   -5.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   15.9824   -6.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   17.4929   -4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   17.2132   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   19.5440   -5.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   20.4951   -4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   21.2196   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   20.5791   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   18.8043   -5.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (824) 
24

>  <CG3:LigDesolv>  (824) 
3.070942

>  <CG3:Clash>  (824) 
0.376346

>  <Binding Affinity Score>  (824) 
-16.69

>  <CG4:HB>  (824) 
-2.094797

>  <FredScore>  (824) 
-8.79908

>  <CG3:Steric>  (824) 
-9.147388

>  <CG3:LigDesolvHB>  (824) 
-2.776434

>  <ID>  (824) 
20

>  <Unaligned Pharm. Score>  (824) 
-1.0

>  <CG3:ProDesolv>  (824) 
1.772251

>  <IC50>  (824) 
7570

>  <COVALENT_DIST>  (824) 
3.86

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.1985   19.4566   -3.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   19.3723   -4.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   18.2485   -5.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   17.0496   -4.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   16.5699   -5.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   15.3372   -4.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   14.8683   -3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   15.7453   -3.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   15.2354   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   13.9436   -3.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   13.1238   -3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   11.7560   -3.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   11.2488   -3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   12.3071   -3.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   13.5002   -3.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   12.2206   -4.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   10.1813   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   11.2062   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   15.9642   -2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   14.7949   -4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   16.3556   -6.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   17.6338   -7.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   18.1156   -7.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   17.3956   -7.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   19.0566   -7.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   18.4325   -7.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   17.4531   -8.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   15.9569   -6.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   15.0278   -6.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   15.8183   -7.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   16.7391   -6.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   15.5488   -6.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   17.3227   -4.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   17.2395   -3.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   16.2839   -5.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   20.5468   -5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   21.7644   -5.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   21.8805   -4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   22.6646   -5.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   20.3906   -6.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (825) 
25

>  <CG3:LigDesolv>  (825) 
3.810894

>  <CG3:Clash>  (825) 
0.476763

>  <Binding Affinity Score>  (825) 
-20.7

>  <CG4:HB>  (825) 
-2.420573

>  <FredScore>  (825) 
-8.73022

>  <CG3:Steric>  (825) 
-8.854119

>  <CG3:LigDesolvHB>  (825) 
-3.742068

>  <ID>  (825) 
20

>  <Unaligned Pharm. Score>  (825) 
-1.0

>  <CG3:ProDesolv>  (825) 
1.998883

>  <IC50>  (825) 
7570

>  <COVALENT_DIST>  (825) 
4.53

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    1.2043   20.2580   -4.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   20.4138   -5.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   19.5249   -5.6628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   18.3306   -4.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   17.0579   -5.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   15.9287   -4.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   15.3450   -4.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   16.0967   -3.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   15.4781   -3.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   14.1842   -3.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   13.4916   -3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   12.1565   -3.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   11.7884   -3.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   12.9040   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   13.9889   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   12.9257   -4.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   10.7668   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   11.5388   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   16.1079   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   15.5520   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   17.1549   -6.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   18.4291   -7.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   19.6807   -6.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   19.8708   -5.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   20.5320   -7.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   18.3417   -8.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   18.5456   -7.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   15.9289   -7.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   15.0347   -6.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   16.0403   -7.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   15.8331   -8.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   17.2259   -5.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   16.9130   -6.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   18.2618   -4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   18.4644   -4.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   21.6341   -6.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   22.7342   -5.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   22.7237   -4.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   23.6604   -6.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   21.6054   -7.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (826) 
26

>  <AlignmentState>  (826) 
ALIGN_BY_TOLERANCE_COVER

>  <CG3:LigDesolv>  (826) 
3.534301

>  <CG3:Clash>  (826) 
0.29026

>  <Binding Affinity Score>  (826) 
-25.64

>  <CG4:HB>  (826) 
-2.501284

>  <FredScore>  (826) 
-8.674285

>  <CG3:Steric>  (826) 
-9.778716

>  <CG3:LigDesolvHB>  (826) 
-3.1229

>  <ID>  (826) 
20

>  <Unaligned Pharm. Score>  (826) 
47.48

>  <CG3:ProDesolv>  (826) 
2.904054

>  <IC50>  (826) 
7570

>  <COVALENT_DIST>  (826) 
1.84

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7755   21.4931   -3.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   20.2720   -3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   19.3328   -4.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   17.9081   -3.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   17.1155   -5.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   15.7094   -4.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   15.1355   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   15.9018   -4.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   15.2922   -3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   13.9948   -3.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   13.2875   -3.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   11.9453   -3.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   11.5623   -3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   12.6754   -4.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   13.7743   -4.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   12.6864   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   10.5331   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   11.3325   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   15.9337   -3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   15.1209   -5.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   17.3462   -6.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   18.8523   -6.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   19.6269   -5.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   19.3446   -4.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   20.6891   -5.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   19.2543   -7.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   19.0213   -7.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   16.6310   -7.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   15.5603   -7.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   16.8222   -8.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   16.9983   -8.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   16.9559   -5.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   17.4346   -5.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   17.7675   -3.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   17.5567   -3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   19.7713   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   20.0878   -2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   20.7029   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   19.7502   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   19.1602   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (827) 
27

>  <CG3:LigDesolv>  (827) 
3.319197

>  <CG3:Clash>  (827) 
0.560781

>  <Binding Affinity Score>  (827) 
-27.72

>  <CG4:HB>  (827) 
-2.586987

>  <FredScore>  (827) 
-8.62946

>  <CG3:Steric>  (827) 
-8.678841

>  <CG3:LigDesolvHB>  (827) 
-3.325711

>  <ID>  (827) 
20

>  <Unaligned Pharm. Score>  (827) 
-1.0

>  <CG3:ProDesolv>  (827) 
2.082099

>  <IC50>  (827) 
7570

>  <COVALENT_DIST>  (827) 
5.84

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6071   21.4570   -3.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   20.2337   -3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   19.3079   -3.9872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   17.8777   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   17.1196   -5.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   15.7061   -4.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   15.1245   -4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   15.8901   -4.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   15.2728   -3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   13.9682   -3.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   13.2621   -3.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   11.9137   -3.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   11.5341   -3.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   12.6556   -4.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   13.7562   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   12.6709   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   10.5011   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   11.2949   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   15.9139   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   15.1180   -4.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   17.3701   -6.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   18.8809   -6.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   19.6207   -4.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   19.3212   -4.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   20.6885   -5.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   19.3011   -6.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   19.0618   -6.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   16.6907   -7.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   15.6164   -7.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   16.8948   -8.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   17.0741   -7.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   16.9640   -5.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   17.4551   -5.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   17.7239   -3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477   17.5083   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   19.7151   -2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   20.0443   -2.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   20.6825   -3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   19.6945   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   19.0809   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (828) 
28

>  <CG3:LigDesolv>  (828) 
3.371687

>  <CG3:Clash>  (828) 
0.651297

>  <Binding Affinity Score>  (828) 
-25.39

>  <CG4:HB>  (828) 
-2.604386

>  <FredScore>  (828) 
-8.146879

>  <CG3:Steric>  (828) 
-8.232638

>  <CG3:LigDesolvHB>  (828) 
-3.49236

>  <ID>  (828) 
20

>  <Unaligned Pharm. Score>  (828) 
-1.0

>  <CG3:ProDesolv>  (828) 
2.159522

>  <IC50>  (828) 
7570

>  <COVALENT_DIST>  (828) 
6.05

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.6456   14.3772   -5.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   14.7856   -6.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   15.7233   -6.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   16.4174   -5.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   16.3086   -5.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   14.9402   -4.9302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   14.5835   -4.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   15.5375   -4.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   15.1362   -3.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   13.8885   -3.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   12.9882   -3.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   11.6379   -3.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   11.0300   -3.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   12.0051   -4.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   13.2503   -4.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   11.8301   -4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    9.9591   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   11.1636   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   15.9246   -3.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   14.2133   -5.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   16.7099   -6.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   15.9935   -7.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   16.1186   -7.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   15.4646   -8.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009   17.1477   -7.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   16.4026   -8.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   14.9283   -7.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   18.2314   -6.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   18.7112   -5.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   18.4890   -7.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   18.5819   -6.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   16.3968   -6.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   16.9536   -4.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   17.4716   -5.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   15.9517   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   14.2369   -7.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   12.9215   -7.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   12.2733   -6.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866   12.4597   -8.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234   14.9154   -8.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (829) 
29

>  <CG3:LigDesolv>  (829) 
3.907271

>  <CG3:Clash>  (829) 
0.594003

>  <Binding Affinity Score>  (829) 
-25.68

>  <CG4:HB>  (829) 
-2.35747

>  <FredScore>  (829) 
-8.096574

>  <CG3:Steric>  (829) 
-9.032763

>  <CG3:LigDesolvHB>  (829) 
-3.413005

>  <ID>  (829) 
20

>  <Unaligned Pharm. Score>  (829) 
-1.0

>  <CG3:ProDesolv>  (829) 
2.205389

>  <IC50>  (829) 
7570

>  <COVALENT_DIST>  (829) 
9.85

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7357   19.7114   -4.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   19.3142   -4.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   17.9737   -4.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   16.8172   -4.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   15.9399   -5.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   14.6398   -5.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   14.3914   -4.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   15.3945   -4.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   15.0992   -4.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   13.9173   -3.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   12.9636   -3.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   11.6574   -3.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   10.9718   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   11.8516   -4.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   13.1174   -4.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   11.6008   -4.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    9.9202   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   11.2608   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   15.9246   -4.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   13.8778   -5.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   15.7705   -6.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   16.2240   -5.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   17.6513   -5.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   17.7945   -4.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   18.3377   -6.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143   16.1649   -6.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   15.5416   -5.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   16.5336   -7.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   16.1734   -8.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   16.3765   -8.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   17.5963   -7.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   14.7007   -6.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   16.3867   -6.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   17.1391   -3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   16.2633   -3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   20.3258   -4.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   21.5185   -5.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   21.7330   -5.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   22.3021   -5.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   20.0747   -4.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (830) 
30

>  <CG3:LigDesolv>  (830) 
3.259968

>  <CG3:Clash>  (830) 
0.57926

>  <Binding Affinity Score>  (830) 
-20.74

>  <CG4:HB>  (830) 
-2.216778

>  <FredScore>  (830) 
-8.020143

>  <CG3:Steric>  (830) 
-7.937091

>  <CG3:LigDesolvHB>  (830) 
-3.379432

>  <ID>  (830) 
20

>  <Unaligned Pharm. Score>  (830) 
-1.0

>  <CG3:ProDesolv>  (830) 
1.67393

>  <IC50>  (830) 
7570

>  <COVALENT_DIST>  (830) 
4.31

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.7755   21.1975   -3.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   19.9764   -3.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   19.0372   -4.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   17.6125   -3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   16.8199   -5.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   15.4139   -4.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   14.8399   -4.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   15.6062   -4.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   14.9966   -3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   13.6992   -3.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   12.9920   -3.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   11.6497   -3.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   11.2667   -3.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   12.3798   -4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   13.4787   -4.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   12.3908   -4.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   10.2375   -3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   11.0369   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   15.6381   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   14.8254   -5.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   17.0506   -6.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   18.5568   -6.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   19.3313   -5.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   19.0491   -4.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   20.3936   -5.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   18.9587   -6.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   18.7257   -7.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   16.3354   -7.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   15.2647   -7.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   16.5266   -8.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   16.7027   -7.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   16.6603   -5.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   17.1391   -5.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   17.4719   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   17.2611   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   19.4757   -2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   19.7923   -2.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   20.4073   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   19.4546   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   18.8646   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (831) 
31

>  <CG3:LigDesolv>  (831) 
3.325332

>  <CG3:Clash>  (831) 
0.627077

>  <Binding Affinity Score>  (831) 
-26.73

>  <CG4:HB>  (831) 
-2.42435

>  <FredScore>  (831) 
-8.002702

>  <CG3:Steric>  (831) 
-8.607055

>  <CG3:LigDesolvHB>  (831) 
-2.971806

>  <ID>  (831) 
20

>  <Unaligned Pharm. Score>  (831) 
-1.0

>  <CG3:ProDesolv>  (831) 
2.048101

>  <IC50>  (831) 
7570

>  <COVALENT_DIST>  (831) 
6.01

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.6550   19.4578   -4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   18.9425   -5.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   17.5723   -5.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   16.5142   -4.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696   15.6648   -5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   14.4235   -5.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   14.3182   -4.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   15.4142   -4.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   15.2576   -3.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   14.1368   -3.4476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   13.0857   -3.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   11.8073   -3.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   10.9974   -3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   11.7680   -4.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   13.0941   -4.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   11.4064   -4.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    9.9460   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   11.5079   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   16.1547   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   13.5936   -5.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   15.3563   -7.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   15.6714   -6.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   17.1043   -5.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   17.1736   -5.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   17.7487   -6.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   15.5163   -7.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   14.9733   -5.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   16.1283   -8.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   15.8646   -8.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   15.8747   -9.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   17.1975   -8.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   14.2802   -7.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   16.1951   -6.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   16.9389   -4.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   15.9069   -4.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   19.8357   -5.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   21.0628   -6.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   21.3906   -5.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   21.7643   -6.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   19.4729   -5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (832) 
32

>  <CG3:LigDesolv>  (832) 
3.42198

>  <CG3:Clash>  (832) 
0.408938

>  <Binding Affinity Score>  (832) 
-17.42

>  <CG4:HB>  (832) 
-1.877817

>  <FredScore>  (832) 
-7.756923

>  <CG3:Steric>  (832) 
-9.170024

>  <CG3:LigDesolvHB>  (832) 
-2.268413

>  <ID>  (832) 
20

>  <Unaligned Pharm. Score>  (832) 
-1.0

>  <CG3:ProDesolv>  (832) 
1.728412

>  <IC50>  (832) 
7570

>  <COVALENT_DIST>  (832) 
4.79

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.8194   19.4852   -4.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   19.0170   -4.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   17.6562   -4.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   16.5613   -4.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   15.6145   -5.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   14.3676   -5.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   14.2025   -4.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   15.2413   -4.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   15.0277   -3.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   13.8984   -3.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   12.9058   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   11.6357   -2.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   10.8920   -3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   11.6972   -3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   12.9765   -3.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   11.3889   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    9.8573   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   11.2994   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   15.8798   -3.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   13.5801   -5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   15.3341   -6.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   15.7829   -6.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   17.2466   -5.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   17.4168   -4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   17.8644   -6.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247   15.6431   -6.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   15.1499   -5.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   16.0133   -7.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   15.6559   -8.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   15.7786   -8.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   17.0909   -7.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   14.2464   -6.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   16.0535   -6.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   16.9501   -3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   16.0380   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   19.9610   -5.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   21.1363   -5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   21.3860   -5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   21.8710   -6.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   19.6762   -5.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (833) 
33

>  <CG3:LigDesolv>  (833) 
3.430823

>  <CG3:Clash>  (833) 
0.598227

>  <Binding Affinity Score>  (833) 
-23.51

>  <CG4:HB>  (833) 
-2.065541

>  <FredScore>  (833) 
-7.605355

>  <CG3:Steric>  (833) 
-8.435711

>  <CG3:LigDesolvHB>  (833) 
-2.783448

>  <ID>  (833) 
20

>  <Unaligned Pharm. Score>  (833) 
-1.0

>  <CG3:ProDesolv>  (833) 
1.650294

>  <IC50>  (833) 
7570

>  <COVALENT_DIST>  (833) 
4.2

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8206   20.7854   -3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   19.7423   -3.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   18.4840   -3.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   17.2070   -3.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   16.5069   -5.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   15.1123   -4.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   14.6667   -4.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   15.5549   -4.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   15.0679   -3.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   13.7897   -3.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   12.9579   -3.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   11.5990   -3.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   11.0746   -3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   12.1126   -4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   13.3109   -4.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   12.0095   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   10.0108   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   11.0659   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   15.8051   -3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   14.4336   -4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   16.6074   -6.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   17.0735   -5.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   18.3821   -4.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   18.4671   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   19.2116   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537   17.2088   -6.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   16.2973   -4.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   17.5414   -7.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   17.1747   -7.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   17.5738   -7.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   18.5433   -6.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   15.6053   -6.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   16.9520   -5.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   17.3587   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   16.6022   -3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   19.8330   -2.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   20.7957   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   21.4960   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   20.9132   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   19.1165   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (834) 
34

>  <CG3:LigDesolv>  (834) 
3.114618

>  <CG3:Clash>  (834) 
0.750629

>  <Binding Affinity Score>  (834) 
-23.42

>  <CG4:HB>  (834) 
-2.42831

>  <FredScore>  (834) 
-7.547142

>  <CG3:Steric>  (834) 
-7.329136

>  <CG3:LigDesolvHB>  (834) 
-3.355397

>  <ID>  (834) 
20

>  <Unaligned Pharm. Score>  (834) 
-1.0

>  <CG3:ProDesolv>  (834) 
1.700454

>  <IC50>  (834) 
7570

>  <COVALENT_DIST>  (834) 
5.73

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.3785   20.0369   -3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   20.1829   -4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   19.1400   -4.8702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   17.7603   -4.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   16.8862   -5.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   15.5223   -5.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   15.0757   -4.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   15.9346   -4.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   15.4479   -3.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   14.1957   -3.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   13.3922   -3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   12.0640   -3.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   11.5628   -3.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   12.5845   -4.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   13.7487   -4.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   12.4931   -4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   10.5249   -3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   11.5358   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   16.1613   -3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   14.8660   -5.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   16.9541   -6.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   18.4193   -7.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   19.2797   -5.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   18.9698   -5.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   20.3127   -6.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   18.8388   -7.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   18.4738   -7.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   16.1551   -7.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   15.1102   -7.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   16.2321   -8.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   16.5506   -8.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   16.5331   -6.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   17.2363   -6.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   17.7351   -3.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   17.3878   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   21.5641   -4.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   22.5082   -4.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   22.2568   -4.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   23.5399   -4.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   21.7759   -4.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (835) 
35

>  <CG3:LigDesolv>  (835) 
3.77635

>  <CG3:Clash>  (835) 
0.500345

>  <Binding Affinity Score>  (835) 
-23.82

>  <CG4:HB>  (835) 
-2.481799

>  <FredScore>  (835) 
-7.277848

>  <CG3:Steric>  (835) 
-8.166568

>  <CG3:LigDesolvHB>  (835) 
-3.114031

>  <ID>  (835) 
20

>  <Unaligned Pharm. Score>  (835) 
37.89

>  <CG3:ProDesolv>  (835) 
2.207855

>  <IC50>  (835) 
7570

>  <COVALENT_DIST>  (835) 
3.45

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.6318   19.6976   -3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   19.7067   -3.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   18.6636   -4.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   17.2847   -4.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   16.5400   -5.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   15.1644   -5.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   14.7644   -4.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   15.6837   -4.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   15.2409   -3.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   13.9809   -3.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   13.1165   -3.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   11.7650   -3.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   11.1998   -3.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   12.2038   -4.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   13.4230   -4.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   12.0648   -4.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   10.1348   -3.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   11.2626   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   16.0022   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   14.4630   -5.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   16.6012   -6.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   18.0639   -6.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   18.7972   -5.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   18.3755   -4.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   19.8400   -5.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   18.5934   -7.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   18.1034   -7.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   15.9361   -7.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   14.8894   -7.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   16.0040   -8.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   16.4383   -8.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   16.0743   -5.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   16.9992   -5.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   17.2690   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   16.8009   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   20.9094   -3.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   20.7821   -2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   19.8080   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   21.6282   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   21.8636   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (836) 
36

>  <CG3:LigDesolv>  (836) 
3.127632

>  <CG3:Clash>  (836) 
0.696543

>  <Binding Affinity Score>  (836) 
-24.81

>  <CG4:HB>  (836) 
-2.413801

>  <FredScore>  (836) 
-7.265438

>  <CG3:Steric>  (836) 
-7.113463

>  <CG3:LigDesolvHB>  (836) 
-3.466876

>  <ID>  (836) 
20

>  <Unaligned Pharm. Score>  (836) 
-1.0

>  <CG3:ProDesolv>  (836) 
1.904527

>  <IC50>  (836) 
7570

>  <COVALENT_DIST>  (836) 
5.8

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.0828   19.9565   -3.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   20.1676   -4.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   19.1765   -4.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   17.7747   -4.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   16.9112   -5.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   15.5296   -5.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   15.0092   -4.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   15.8080   -4.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   15.2504   -3.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   13.9780   -3.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   13.2365   -3.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   11.9072   -3.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   11.4795   -3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   12.5503   -4.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   13.6690   -4.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   12.5207   -4.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   10.4526   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   11.3313   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   15.9169   -3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   14.9175   -5.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   17.0613   -6.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   18.5469   -7.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   19.3940   -5.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   19.1238   -5.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   20.4389   -6.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   18.9321   -7.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   18.6616   -7.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   16.2730   -7.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   15.2160   -7.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   16.4086   -8.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   16.6297   -8.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   16.6802   -6.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   17.2206   -6.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   17.6901   -3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   17.4386   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   21.5737   -4.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   22.4654   -4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   22.1543   -4.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   23.5119   -4.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   21.8455   -4.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (837) 
37

>  <CG3:LigDesolv>  (837) 
3.854419

>  <CG3:Clash>  (837) 
0.49836

>  <Binding Affinity Score>  (837) 
-23.07

>  <CG4:HB>  (837) 
-2.491784

>  <FredScore>  (837) 
-7.120837

>  <CG3:Steric>  (837) 
-8.007161

>  <CG3:LigDesolvHB>  (837) 
-3.236762

>  <ID>  (837) 
20

>  <Unaligned Pharm. Score>  (837) 
37.84

>  <CG3:ProDesolv>  (837) 
2.26209

>  <IC50>  (837) 
7570

>  <COVALENT_DIST>  (837) 
3.53

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1631   20.2035   -3.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   20.4146   -4.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   19.4235   -4.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   18.0217   -4.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   17.1583   -5.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   15.7767   -5.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   15.2562   -4.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   16.0550   -4.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   15.4975   -3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   14.2251   -3.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   13.4836   -3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   12.1542   -3.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   11.7265   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   12.7974   -4.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   13.9160   -4.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   12.7677   -4.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   10.6996   -3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   11.5783   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   16.1639   -3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   15.1646   -5.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   17.3083   -6.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   18.7939   -6.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   19.6410   -5.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   19.3709   -5.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   20.6859   -5.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   19.1791   -7.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   18.9086   -7.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   16.5201   -7.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   15.4631   -7.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   16.6557   -8.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   16.8767   -8.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   16.9272   -6.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   17.4676   -6.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   17.9371   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   17.6856   -3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   21.8207   -4.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   22.7124   -4.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   22.4013   -4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   23.7589   -4.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   22.0926   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (838) 
38

>  <CG3:LigDesolv>  (838) 
3.692889

>  <CG3:Clash>  (838) 
0.484946

>  <Binding Affinity Score>  (838) 
-21.38

>  <CG4:HB>  (838) 
-2.400665

>  <FredScore>  (838) 
-7.041203

>  <CG3:Steric>  (838) 
-7.775809

>  <CG3:LigDesolvHB>  (838) 
-3.195332

>  <ID>  (838) 
20

>  <Unaligned Pharm. Score>  (838) 
38.07

>  <CG3:ProDesolv>  (838) 
2.152769

>  <IC50>  (838) 
7570

>  <COVALENT_DIST>  (838) 
3.63

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.8594   20.9048   -5.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   19.8944   -4.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   18.5926   -4.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   17.3609   -4.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   16.4818   -5.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   15.1396   -5.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   14.7694   -4.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   15.6857   -4.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   15.2728   -3.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   14.0461   -3.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   13.1829   -3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   11.8613   -3.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   11.2875   -3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   12.2556   -4.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   13.4611   -4.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   12.1020   -4.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   10.2428   -3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   11.3835   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   16.0309   -3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   14.4412   -5.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   16.4395   -6.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   16.9963   -6.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   18.3999   -5.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   18.5941   -4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   19.1237   -6.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   17.0251   -6.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   16.3241   -5.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   17.2025   -8.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   16.7709   -8.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   17.1340   -8.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   18.2479   -7.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   15.3875   -7.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   16.8613   -6.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   17.5895   -3.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   16.8482   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   20.0750   -4.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   21.1540   -3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   21.8814   -3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   21.3415   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   19.3278   -4.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (839) 
39

>  <CG3:LigDesolv>  (839) 
3.236053

>  <CG3:Clash>  (839) 
0.607298

>  <Binding Affinity Score>  (839) 
-21.48

>  <CG4:HB>  (839) 
-2.387412

>  <FredScore>  (839) 
-6.989214

>  <CG3:Steric>  (839) 
-6.970813

>  <CG3:LigDesolvHB>  (839) 
-3.275813

>  <ID>  (839) 
20

>  <Unaligned Pharm. Score>  (839) 
-1.0

>  <CG3:ProDesolv>  (839) 
1.801473

>  <IC50>  (839) 
7570

>  <COVALENT_DIST>  (839) 
4.57

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.3676   20.2074   -3.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   20.4126   -4.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   19.4304   -4.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   18.0514   -4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   17.0705   -5.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   15.7234   -5.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   15.1730   -4.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   15.9069   -4.4495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   15.3225   -3.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   14.0794   -3.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   13.4021   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   12.1161   -3.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   11.7497   -3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   12.8163   -3.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   13.8688   -3.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   12.8271   -4.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   10.7639   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   11.5289   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   15.9369   -3.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   15.1601   -5.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   17.2150   -6.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   18.6784   -6.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   19.6413   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   19.4819   -5.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   20.6594   -6.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   18.9524   -7.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   18.7992   -7.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   16.3038   -7.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   15.2657   -7.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   16.4393   -8.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   16.5533   -8.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   16.9405   -5.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   17.2713   -6.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   17.9657   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   17.8270   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   21.8016   -4.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   22.6202   -4.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   22.2634   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   23.6505   -5.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   22.1206   -5.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (840) 
40

>  <CG3:LigDesolv>  (840) 
3.712231

>  <CG3:Clash>  (840) 
0.426948

>  <Binding Affinity Score>  (840) 
-19.7

>  <CG4:HB>  (840) 
-2.510733

>  <FredScore>  (840) 
-6.96564

>  <CG3:Steric>  (840) 
-7.809902

>  <CG3:LigDesolvHB>  (840) 
-3.272459

>  <ID>  (840) 
20

>  <Unaligned Pharm. Score>  (840) 
37.56

>  <CG3:ProDesolv>  (840) 
2.488275

>  <IC50>  (840) 
7570

>  <COVALENT_DIST>  (840) 
3.13

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -1.7107   21.5438   -5.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   20.4730   -4.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   19.2465   -4.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   17.9597   -4.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   16.9428   -5.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   15.6167   -4.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   15.1041   -4.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   15.8555   -4.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   15.3080   -3.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   14.0874   -3.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   13.3911   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   12.1200   -2.9219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   11.7262   -3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   12.7599   -3.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   13.8201   -3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   12.7441   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   10.7467   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   11.5598   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   15.9356   -4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132   15.0408   -4.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   17.0052   -6.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   17.8160   -5.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   19.2157   -5.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   19.5973   -4.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   19.8871   -6.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   17.9081   -6.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   17.2808   -4.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   17.5855   -7.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   16.9776   -8.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   17.5901   -8.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   18.6036   -7.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   15.9757   -6.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   17.1259   -6.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   18.0791   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   17.6242   -3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   20.4883   -4.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   21.5788   -3.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   22.4352   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   21.6497   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   19.6149   -4.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (841) 
41

>  <CG3:LigDesolv>  (841) 
3.395743

>  <CG3:Clash>  (841) 
0.496839

>  <Binding Affinity Score>  (841) 
-22.42

>  <CG4:HB>  (841) 
-2.540138

>  <FredScore>  (841) 
-6.781151

>  <CG3:Steric>  (841) 
-6.965914

>  <CG3:LigDesolvHB>  (841) 
-3.429814

>  <ID>  (841) 
20

>  <Unaligned Pharm. Score>  (841) 
37.13

>  <CG3:ProDesolv>  (841) 
2.262131

>  <IC50>  (841) 
7570

>  <COVALENT_DIST>  (841) 
4.27

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5990   21.2884   -4.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   20.1063   -4.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   19.1139   -4.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   17.7536   -4.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   16.7250   -5.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   15.4000   -4.9830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   14.8616   -4.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   15.5866   -4.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   15.0146   -3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   13.7920   -3.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   13.1227   -3.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   11.8570   -2.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   11.4932   -3.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   12.5407   -3.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   13.5786   -3.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   12.5486   -3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   10.5225   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   11.2812   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   15.6213   -3.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   14.8437   -4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   16.8417   -6.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   18.2868   -6.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   19.2977   -5.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   19.1705   -5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   20.2993   -6.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   18.5265   -7.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   18.3913   -7.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   15.8803   -7.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   14.8558   -7.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   15.9976   -8.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   16.0987   -8.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   16.5979   -5.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   16.8947   -6.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   17.6859   -3.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   17.5629   -3.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   19.7159   -3.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   19.9000   -4.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   20.3297   -5.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   19.6333   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   19.2901   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (842) 
42

>  <CG3:LigDesolv>  (842) 
3.69073

>  <CG3:Clash>  (842) 
0.48161

>  <Binding Affinity Score>  (842) 
-23.01

>  <CG4:HB>  (842) 
-2.449193

>  <FredScore>  (842) 
-6.749355

>  <CG3:Steric>  (842) 
-7.763821

>  <CG3:LigDesolvHB>  (842) 
-3.046552

>  <ID>  (842) 
20

>  <Unaligned Pharm. Score>  (842) 
37.03

>  <CG3:ProDesolv>  (842) 
2.337871

>  <IC50>  (842) 
7570

>  <COVALENT_DIST>  (842) 
4.97

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5695   19.8112   -3.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   20.0164   -4.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   19.0342   -4.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   17.6552   -4.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   16.6743   -5.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   15.3272   -4.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   14.7768   -4.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   15.5107   -4.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   14.9263   -3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   13.6832   -3.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   13.0059   -3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   11.7199   -3.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   11.3535   -3.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   12.4201   -3.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   13.4726   -3.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   12.4309   -4.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   10.3677   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   11.1327   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   15.5407   -3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   14.7639   -4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   16.8188   -6.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   18.2822   -6.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   19.2451   -5.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   19.0857   -5.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   20.2632   -6.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   18.5562   -7.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   18.4030   -7.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   15.9076   -7.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   14.8696   -7.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   16.0432   -8.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   16.1571   -8.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   16.5443   -5.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   16.8751   -6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   17.5695   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   17.4308   -3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   21.4054   -4.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   22.2240   -4.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   21.8672   -4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   23.2543   -5.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   21.7244   -5.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (843) 
43

>  <CG3:LigDesolv>  (843) 
4.049116

>  <CG3:Clash>  (843) 
0.495023

>  <Binding Affinity Score>  (843) 
-20.53

>  <CG4:HB>  (843) 
-2.484643

>  <FredScore>  (843) 
-6.568427

>  <CG3:Steric>  (843) 
-8.103665

>  <CG3:LigDesolvHB>  (843) 
-3.137753

>  <ID>  (843) 
20

>  <Unaligned Pharm. Score>  (843) 
-1.0

>  <CG3:ProDesolv>  (843) 
2.613495

>  <IC50>  (843) 
7570

>  <COVALENT_DIST>  (843) 
3.18

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8453   17.2261   -3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   17.1965   -4.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   17.7034   -5.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   18.3969   -4.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   17.7899   -5.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   16.4797   -4.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   15.8560   -4.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   16.4736   -4.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   15.8214   -4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   14.6103   -3.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   14.0492   -3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   12.8230   -2.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   12.5735   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   13.6553   -3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   14.5962   -3.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   13.7490   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   11.6495   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   12.1994   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   16.3431   -4.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   16.0031   -4.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   17.6519   -6.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   16.9686   -7.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   17.6001   -6.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   16.9883   -7.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   18.5748   -7.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   17.0131   -8.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   15.9021   -6.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   19.0132   -7.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   19.4553   -6.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   18.8832   -8.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   19.6746   -7.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   17.0123   -6.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   18.4247   -4.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   19.4658   -4.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   18.3102   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   16.5755   -5.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   15.2959   -5.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   14.7285   -4.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881   14.7849   -6.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   17.1739   -6.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (844) 
44

>  <CG3:LigDesolv>  (844) 
4.590532

>  <CG3:Clash>  (844) 
0.544412

>  <Binding Affinity Score>  (844) 
-25.24

>  <CG4:HB>  (844) 
-2.454905

>  <FredScore>  (844) 
-6.549307

>  <CG3:Steric>  (844) 
-7.756979

>  <CG3:LigDesolvHB>  (844) 
-3.327066

>  <ID>  (844) 
20

>  <Unaligned Pharm. Score>  (844) 
-1.0

>  <CG3:ProDesolv>  (844) 
1.854698

>  <IC50>  (844) 
7570

>  <COVALENT_DIST>  (844) 
8.39

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.9707   20.5031   -3.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   20.7777   -3.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   19.8968   -4.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   18.4643   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   17.6357   -5.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   16.2309   -4.7993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   15.5727   -4.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   16.2495   -4.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   15.5599   -3.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   14.2588   -3.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   13.6426   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   12.3216   -3.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   12.0388   -3.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   13.1955   -4.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   14.2178   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   13.2849   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   11.0411   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   11.6584   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   16.1307   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   15.7088   -4.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   17.9453   -6.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   19.4577   -6.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   20.2649   -5.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   20.0694   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   21.3243   -5.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   19.7777   -6.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   19.6886   -6.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   17.1918   -7.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   16.1204   -7.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   17.4407   -8.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   17.4742   -7.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   17.6406   -5.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   17.8678   -5.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   18.2644   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   18.1969   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   22.1375   -3.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   22.2780   -2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   21.4027   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   23.2503   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   22.9859   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (845) 
45

>  <CG3:LigDesolv>  (845) 
3.729484

>  <CG3:Clash>  (845) 
0.59115

>  <Binding Affinity Score>  (845) 
-24.02

>  <CG4:HB>  (845) 
-2.553626

>  <FredScore>  (845) 
-6.432072

>  <CG3:Steric>  (845) 
-7.005649

>  <CG3:LigDesolvHB>  (845) 
-3.328979

>  <ID>  (845) 
20

>  <Unaligned Pharm. Score>  (845) 
37.91

>  <CG3:ProDesolv>  (845) 
2.135548

>  <IC50>  (845) 
7570

>  <COVALENT_DIST>  (845) 
5.22

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9495   21.9110   -4.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   20.7262   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   19.6474   -4.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   18.2355   -4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   17.2876   -5.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   15.9200   -4.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   15.3415   -4.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   16.0640   -4.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   15.4521   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   14.1906   -3.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   13.5258   -3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   12.2269   -3.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   11.8795   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   12.9717   -3.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   14.0205   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   13.0016   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   10.8874   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   11.6192   -2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   16.0580   -3.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   15.3647   -4.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   17.4633   -6.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   18.9361   -6.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   19.9113   -5.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   20.9416   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   19.8416   -6.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   19.1667   -7.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   19.0911   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   16.8918   -7.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   15.8391   -7.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   16.9953   -8.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   17.4322   -8.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   16.8839   -5.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   17.4935   -5.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   18.0925   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   18.0149   -3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   20.4159   -2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   21.2701   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   22.1746   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   21.0972   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   19.5036   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (846) 
46

>  <CG3:LigDesolv>  (846) 
3.636281

>  <CG3:Clash>  (846) 
0.661524

>  <Binding Affinity Score>  (846) 
-22.4

>  <CG4:HB>  (846) 
-2.664518

>  <FredScore>  (846) 
-6.20159

>  <CG3:Steric>  (846) 
-6.488075

>  <CG3:LigDesolvHB>  (846) 
-3.546549

>  <ID>  (846) 
20

>  <Unaligned Pharm. Score>  (846) 
37.5

>  <CG3:ProDesolv>  (846) 
2.199747

>  <IC50>  (846) 
7570

>  <COVALENT_DIST>  (846) 
6.09

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.9495   21.9110   -4.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   20.7262   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   19.6474   -4.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   18.2355   -4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   17.2876   -5.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   15.9200   -4.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   15.3415   -4.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   16.0640   -4.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   15.4521   -3.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   14.1906   -3.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   13.5258   -3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   12.2269   -3.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   11.8795   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   12.9717   -3.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   14.0205   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   13.0016   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   10.8874   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   11.6192   -2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   16.0580   -3.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   15.3647   -4.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   17.4633   -6.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   18.9361   -6.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   19.9113   -5.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   20.9416   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   19.8416   -6.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   19.1667   -7.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   19.0911   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   16.8918   -7.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   15.8391   -7.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   16.9953   -8.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   17.4322   -8.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   16.8839   -5.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   17.4935   -5.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   18.0925   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   18.0149   -3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   20.4159   -2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   21.2701   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   22.1746   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   21.0972   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   19.5036   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (847) 
47

>  <CG3:LigDesolv>  (847) 
3.63628

>  <CG3:Clash>  (847) 
0.661524

>  <Binding Affinity Score>  (847) 
-22.4

>  <CG4:HB>  (847) 
-2.664518

>  <FredScore>  (847) 
-6.201591

>  <CG3:Steric>  (847) 
-6.488075

>  <CG3:LigDesolvHB>  (847) 
-3.546551

>  <ID>  (847) 
20

>  <Unaligned Pharm. Score>  (847) 
37.5

>  <CG3:ProDesolv>  (847) 
2.199748

>  <IC50>  (847) 
7570

>  <COVALENT_DIST>  (847) 
6.09

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.7625   21.5332   -4.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   20.4933   -3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   19.6615   -4.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   18.2319   -3.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   17.3715   -5.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   15.9773   -4.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   15.2566   -4.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   15.8576   -4.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   15.1092   -3.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   13.8139   -3.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   13.2742   -3.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   11.9790   -3.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   11.7778   -3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   12.9612   -3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   13.9159   -3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   13.1125   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   10.8118   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   11.2804   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   15.6200   -3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   15.5115   -4.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   17.7387   -5.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   19.2466   -6.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   20.0830   -4.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   19.9623   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   21.1331   -5.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   19.4949   -6.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   19.5236   -6.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   16.9508   -7.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   15.8857   -6.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   17.2422   -7.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   17.1600   -7.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   17.5081   -5.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   17.5288   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   17.9882   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   18.0376   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   20.1007   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   19.9743   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   20.1589   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   19.6889   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   19.9256   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (848) 
48

>  <CG3:LigDesolv>  (848) 
4.024102

>  <CG3:Clash>  (848) 
0.5714

>  <Binding Affinity Score>  (848) 
-23.35

>  <CG4:HB>  (848) 
-2.529193

>  <FredScore>  (848) 
-6.130399

>  <CG3:Steric>  (848) 
-7.425659

>  <CG3:LigDesolvHB>  (848) 
-3.004529

>  <ID>  (848) 
20

>  <Unaligned Pharm. Score>  (848) 
37.43

>  <CG3:ProDesolv>  (848) 
2.233481

>  <IC50>  (848) 
7570

>  <COVALENT_DIST>  (848) 
6.59

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.2750   22.3522   -3.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   21.1755   -3.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   20.0862   -4.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   18.6752   -3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   17.8744   -5.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   16.4665   -4.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   15.7075   -4.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   16.2800   -4.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   15.4946   -3.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   14.1864   -3.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   13.6762   -3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   12.3776   -3.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   12.2124   -3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   13.4229   -4.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   14.3571   -3.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   13.6052   -4.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   11.2496   -3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   11.6536   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   15.9833   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   16.0215   -4.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   18.2753   -6.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   19.1197   -5.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   20.3449   -4.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   20.6749   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   21.1659   -5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   19.4530   -6.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   18.5034   -4.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   19.0220   -7.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   18.3944   -7.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   19.2652   -7.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   19.9403   -6.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   17.3535   -6.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   18.0230   -5.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   18.5714   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   18.3115   -3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   20.9006   -3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   21.7901   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   22.6975   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   21.6441   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   19.9847   -3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (849) 
49

>  <CG3:LigDesolv>  (849) 
3.965499

>  <CG3:Clash>  (849) 
0.551909

>  <Binding Affinity Score>  (849) 
-20.37

>  <CG4:HB>  (849) 
-2.603617

>  <FredScore>  (849) 
-5.95822

>  <CG3:Steric>  (849) 
-7.28517

>  <CG3:LigDesolvHB>  (849) 
-3.424015

>  <ID>  (849) 
20

>  <Unaligned Pharm. Score>  (849) 
36.81

>  <CG3:ProDesolv>  (849) 
2.837174

>  <IC50>  (849) 
7570

>  <COVALENT_DIST>  (849) 
5.96

$$$$
20
     RDKit          3D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.5269   20.0483   -5.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   19.7338   -6.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   18.4480   -6.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   17.2791   -5.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   16.1552   -6.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   14.9173   -5.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   14.5847   -5.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   15.4392   -5.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   15.0669   -4.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   13.9359   -3.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   13.1303   -3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   11.9092   -3.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   11.3697   -3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   12.2577   -4.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   13.3775   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   12.1078   -4.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   10.4030   -3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   11.4741   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   15.7735   -4.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   14.2666   -5.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   15.9913   -7.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   16.7474   -7.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   18.2230   -6.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   18.6197   -6.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   18.7813   -7.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   16.6777   -8.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   16.2735   -6.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   16.4557   -9.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   15.8847   -9.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   16.3021   -9.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   17.5125   -9.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   14.9186   -7.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   16.3641   -7.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   17.5450   -5.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   16.9633   -4.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   20.7924   -6.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   21.8109   -7.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   21.8525   -7.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   22.6182   -8.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   20.7160   -7.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5 21  1  0
  5 33  1  0
  6  7  1  0
  6 20  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 21 22  1  0
 21 28  1  0
 21 32  1  0
 22 23  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 23 25  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
M  END
>  <Pose Index>  (850) 
50

>  <CG3:LigDesolv>  (850) 
4.42646

>  <CG3:Clash>  (850) 
0.623276

>  <Binding Affinity Score>  (850) 
-17.89

>  <CG4:HB>  (850) 
-2.397392

>  <FredScore>  (850) 
-4.221553

>  <CG3:Steric>  (850) 
-6.04378

>  <CG3:LigDesolvHB>  (850) 
-3.157696

>  <ID>  (850) 
20

>  <Unaligned Pharm. Score>  (850) 
37.04

>  <CG3:ProDesolv>  (850) 
2.327578

>  <IC50>  (850) 
7570

>  <COVALENT_DIST>  (850) 
1.83

$$$$
