CHEMBL3402753_200_pose0
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.9563   30.2817   57.9573 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612   30.0876   56.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1200   28.9208   56.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   27.7971   57.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8462   27.9730   58.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1779   29.2833   58.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5814   29.4374   60.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5251   28.7252   54.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3523   29.8335   54.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7433   29.6942   52.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5833   30.7787   51.9811 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2900   28.4469   52.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536   27.3365   53.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0019   26.1277   52.7869 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0722   27.4725   54.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695   31.6729   58.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1936   33.0161   56.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2213   32.9736   57.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9923   32.4884   58.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7254   32.0403   58.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6712   32.1159   57.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6717   34.0762   50.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9168   33.4365   52.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4807   33.3792   54.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7496   33.7934   54.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1005   34.0067   53.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1030   26.7802   56.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0079   27.0899   58.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7037   30.8246   54.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8032   28.3374   51.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2075   26.5872   55.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1841   31.7685   59.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   32.3181   57.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2261   33.3307   56.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8142   32.4598   59.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5548   31.6263   59.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0646   32.7181   55.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6472   34.5845   50.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7633   33.1112   50.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9333   34.7042   50.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1884   33.3001   51.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5137   32.8902   53.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1304   34.3265   52.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose0

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-12.29996

$$$$
CHEMBL3402753_200_pose1
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.9997   30.3471   58.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4876   30.1672   56.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1261   29.0077   56.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3470   27.8758   57.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8638   28.0378   58.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2186   29.3405   58.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6371   29.4824   60.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5136   28.8279   54.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0886   27.5474   54.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5639   27.3333   53.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1711   26.0899   52.8974 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4580   28.3920   52.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   29.6678   52.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7809   30.6940   51.8726 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3853   29.8856   54.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3353   31.7319   58.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2357   33.0409   56.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2773   32.9995   57.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0646   32.5255   58.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8005   32.0881   58.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7334   32.1631   57.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6407   34.0525   50.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5037   33.3913   54.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7682   33.8046   54.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1019   34.0065   53.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2724   31.8197   59.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1705   33.2814   51.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5272   32.8922   54.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1284   34.3258   52.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose1

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-12.17911

$$$$
CHEMBL3402759_5.7_pose0
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   21.6965   32.1193   57.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6732   33.2243   54.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7155   33.0495   53.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0185   33.4636   52.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 60  1  0
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 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose0

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-11.85927

$$$$
CHEMBL3402758_10_pose0
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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 25 55  1  0
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 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose0

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-11.416539999999999

$$$$
CHEMBL3402758_10_pose1
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   23.3232   32.9346   56.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3255   32.9033   57.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  2 35  1  0
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 25 55  1  0
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 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose1

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-11.398630000000001

$$$$
CHEMBL3402758_10_pose2
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   23.3188   32.9343   56.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9125   34.2203   49.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6329   32.4481   48.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8275   33.4226   47.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2297   34.9067   47.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1623   31.8613   59.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   32.4165   57.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0974   26.8775   56.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0383   27.1669   58.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3114   26.6769   54.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2802   26.4926   52.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9047   28.5555   51.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5722   30.9440   54.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
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 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
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 23 24  2  0
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 25 26  2  0
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 27 28  2  0
 29 30  2  0
 29 34  1  0
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 31 32  2  0
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 33 34  2  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
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 21 54  1  0
 25 55  1  0
 26 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose2

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-11.36088

$$$$
CHEMBL3402758_10_pose3
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   18.8939   28.4931   55.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2611   27.5859   56.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0199   29.3809   58.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6926   30.3078   57.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0302   27.2220   52.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9017   26.4910   53.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   26.8814   54.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3470   28.8325   53.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7496   28.4120   52.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4653   25.9911   50.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5015   26.5867   49.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3879   29.4701   48.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8814   29.0206   50.2235 N   0  0  0  0  0  4  0  0  0  0  0  0
   14.3884   30.2337   51.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6733   28.6262   50.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9416   31.7954   57.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3707   32.1535   57.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8514   32.5751   56.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0891   32.9052   55.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9497   32.8835   57.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4822   32.5106   58.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   32.0877   58.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6974   31.7084   59.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6156   33.2887   54.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8665   33.1700   53.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4082   33.5739   52.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6989   34.1032   52.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4509   34.2342   53.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9094   33.8288   54.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1031   26.5093   56.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7837   24.9949   50.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7148   25.8451   49.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024   26.8314   48.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494   27.7461   51.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0640   28.1803   49.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2053   30.1955   48.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557   28.5957   48.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5634   29.9392   48.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0048   33.1774   56.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1244   34.4281   51.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5170   33.9280   55.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
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 13  7  1  0
  7  8  2  0
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 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
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 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
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 33 34  2  0
  2 35  1  0
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  6 38  1  0
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 25 55  1  0
 26 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose3

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-10.482139999999999

$$$$
CHEMBL3402758_10_pose4
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   18.4002   30.2987   54.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5354   28.9718   54.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1006   28.6720   56.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5376   29.6997   56.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4441   31.0269   56.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8953   31.3138   55.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4325   31.2872   50.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8311   31.2031   50.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7159   30.6335   53.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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 11 12  2  0
  1  2  2  0
  1  6  1  0
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  4  5  1  0
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  5  6  2  0
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  2 35  1  0
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 25 55  1  0
 26 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose4

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-10.0146

$$$$
CHEMBL3402758_10_pose5
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   23.3044   32.9935   56.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2564   32.9764   57.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9187   32.5755   58.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6170   32.1755   58.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6396   32.2055   57.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9847   32.6288   56.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4206   33.9442   52.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1396   33.4588   52.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   33.1479   53.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6798   33.3427   54.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9246   33.8549   54.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2696   34.1503   53.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9397   34.1312   50.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2023   33.7305   49.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0024   34.9201   48.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5970   34.5418   47.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9644   36.1338   46.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4447   35.8218   46.4705 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.1426   37.0513   47.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9040   35.6337   45.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2037   31.8016   58.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7200   30.6926   57.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565   31.0451   55.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7892   30.1744   55.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8384   28.7824   55.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3191   28.4303   56.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7939   29.4090   57.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1915   29.0869   58.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2356   30.5547   53.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0009   30.5593   52.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4152   30.9009   51.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0587   31.2261   51.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2885   31.2317   52.4293 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8781   30.9040   53.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2898   33.2858   56.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6801   32.5753   59.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3576   31.8337   59.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2059   32.6789   55.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4164   33.3248   51.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2675   34.5731   53.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2209   33.3466   50.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7589   32.9435   49.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9465   35.4827   48.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1706   35.5083   49.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6395   34.0008   47.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3749   33.9007   46.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4076   36.2512   47.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010   37.0650   45.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5306   35.3074   45.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011   36.9782   48.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1927   37.0819   46.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6306   37.9687   46.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1501   31.4908   59.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5641   32.6731   57.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4760   27.9990   54.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3518   27.3640   56.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0673   30.2921   52.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098   30.9136   50.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944   31.4892   50.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2591   30.9117   54.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose5

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-10.009690000000001

$$$$
CHEMBL3402758_10_pose6
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   21.8508   32.8903   56.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3399   33.9403   57.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5829   33.6921   58.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3268   32.3819   59.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7949   31.3151   58.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5344   31.5761   57.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3056   33.6640   53.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8368   33.6135   54.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0666   33.3655   56.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7373   33.1486   55.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1501   33.1306   54.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9458   33.3837   53.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9730   34.0622   52.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2886   34.1463   51.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9354   33.2107   50.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0189   33.7803   48.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3231   32.5760   46.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4179   32.7680   47.7862 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.0800   31.4055   48.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5464   33.1689   47.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4861   29.8782   58.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8851   29.0892   57.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6265   29.7811   56.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0868   29.2158   55.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8259   27.7872   55.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1070   27.1034   56.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6621   27.7449   58.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772   27.1261   59.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7505   29.9635   54.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4614   29.9777   53.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2007   30.7236   52.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2421   31.4568   52.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4972   31.4688   52.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7326   30.7311   53.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5415   34.9800   57.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1885   34.5307   59.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7518   32.1867   60.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8789   30.7336   56.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9152   33.7805   55.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4979   33.3674   52.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3364   35.1801   50.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2395   33.8498   51.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3474   32.2817   50.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9714   33.0524   50.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0717   33.9685   48.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4516   34.7214   48.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3503   32.3581   46.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9454   31.7380   45.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3181   33.4952   45.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1044   31.5038   49.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0759   31.0878   48.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8193   30.6554   48.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4231   29.3920   59.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541   29.9174   59.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3899   27.2519   54.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9081   26.0219   56.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6540   29.3975   54.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1960   30.7335   52.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0358   32.0506   51.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7505   30.7330   54.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
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 19 52  1  0
 21 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose6

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-9.0732300000000006

$$$$
CHEMBL3402758_10_pose7
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   23.3057   33.2598   54.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3812   33.2538   55.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1898   32.9836   56.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9131   32.7063   57.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8185   32.7302   56.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0196   33.0225   55.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9593   33.8162   50.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7825   33.2233   51.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5514   33.0356   52.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5155   33.4661   53.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6616   34.0944   52.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8595   34.2618   51.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   33.8997   49.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6707   34.7773   48.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4674   37.0239   47.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7972   37.7596   47.6867 N   0  0  0  0  0  4  0  0  0  0  0  0
   25.5940   39.2440   48.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2117   37.2990   48.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0487   31.0336   57.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5538   30.5580   55.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1811   29.3288   55.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737   28.4385   56.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8858   28.8844   58.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2545   30.2741   58.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6812   30.6843   59.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936   28.8388   54.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9563   27.5916   54.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3983   27.1978   53.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4802   28.0710   52.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855   29.2814   52.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6287   29.6432   53.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3954   33.4668   55.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0467   32.9896   57.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7666   32.4669   58.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1511   33.0687   54.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0189   32.8984   50.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7743   34.7739   51.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0995   35.5159   48.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0
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  1  2  2  0
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 25 55  1  0
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 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose7

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-9.0194600000000005

$$$$
CHEMBL3402758_10_pose8
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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 25 55  1  0
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 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose8

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-8.7625799999999998

$$$$
CHEMBL3402758_10_pose9
     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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 25 55  1  0
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 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402758_10_pose9

>  <IC50[nM]>  (1) 
10

>  <minimizedAffinity>  (1) 
-8.5591299999999997

$$$$
CHEMBL3402759_5.7_pose1
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   21.6712   32.0905   57.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6767   32.0496   58.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9668   32.4663   58.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6752   33.0755   53.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9768   33.5018   52.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2161   34.0807   52.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1403   34.1659   53.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8755   33.7492   54.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5980   34.5396   51.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9104   34.0539   49.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7904   33.0410   49.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   31.7140   48.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9373   30.9686   47.6959 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.2738   29.6498   47.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8281   30.7153   48.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2459   31.6793   58.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1627   28.8572   56.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4816   30.0392   56.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9459   30.2747   57.9233 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1607   29.3086   58.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5409   29.5049   60.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3855   27.7609   57.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4607   27.0897   53.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5726   28.0528   52.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1787   29.2808   52.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6909   29.5578   53.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5864   28.6195   54.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9561   27.3938   54.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1407   25.5735   51.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8968   25.8383   53.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4492   31.6857   59.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7489   32.4616   59.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2900   33.2177   57.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1797   32.5905   55.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2214   33.3896   51.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1318   34.5916   53.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9778   33.5636   50.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5949   32.7720   49.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0282   31.0793   49.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1135   31.9320   48.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9805   29.0668   48.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3817   29.8749   46.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9863   29.0676   46.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6371   32.8336   46.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0468   31.3689   45.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3650   32.0000   45.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5478   32.3247   57.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1369   31.7892   59.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221   27.1152   59.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637   26.7317   56.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1794   27.8369   51.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531   30.0336   51.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1831   30.5235   54.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505   26.6527   55.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1368   25.2219   52.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0537   26.4947   51.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6474   24.7993   51.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 36 29  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
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 33 22  1  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 21  1  0
 24 25  1  0
 21  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
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 10 13  1  0
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 13 14  1  0
 14 15  1  0
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 17 20  1  0
 11 12  2  0
 25 26  2  0
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 27 28  2  0
  2 37  1  0
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 11 42  1  0
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 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose1

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-11.83649

$$$$
CHEMBL3402749_500_pose0
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9183   30.3312   57.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4258   30.0816   56.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104   28.8914   56.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152   27.8137   57.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8180   28.0439   58.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1673   29.3740   58.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6135   29.5705   59.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5796   28.6076   54.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6352   29.5629   53.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1092   29.2888   52.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755   30.2211   51.4990 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5219   28.0518   52.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4602   27.0901   53.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901   25.8892   52.9760 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9835   27.3644   54.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2439   31.7351   58.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4244   32.9427   56.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3543   32.8356   57.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9693   32.3795   58.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6450   32.0160   58.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6973   32.1112   57.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0897   32.5887   56.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2773   33.2497   51.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8454   33.4754   52.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1178   33.0482   53.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8871   33.3657   54.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0230   33.9582   54.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0029   34.0389   53.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0546   26.7850   56.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   27.1905   58.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1005   30.5408   53.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1070   27.8349   51.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9291   26.6004   55.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0385   31.9130   59.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6225   32.3571   57.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4030   33.1155   57.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7094   32.3062   59.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3430   31.6513   59.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3437   32.6866   55.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2581   32.8448   51.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2478   34.2044   50.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9110   32.5350   50.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7977   34.4922   52.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
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 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose0

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-11.124219999999999

$$$$
CHEMBL3402749_500_pose1
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9125   30.3320   57.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4224   30.0845   56.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1071   28.8951   56.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093   27.8160   57.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8097   28.0441   58.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1589   29.3733   58.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   29.5680   59.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5789   28.6136   54.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9035   27.4175   54.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   27.1572   53.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7836   26.0011   52.9109 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6274   28.0911   52.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2916   29.2845   52.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4796   30.1913   51.4394 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7661   29.5454   53.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2383   31.7353   58.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4228   32.9426   56.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3506   32.8346   57.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9630   32.3779   58.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6381   32.0148   58.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6924   32.1110   57.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0876   32.5891   56.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2822   33.2577   51.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8494   33.4794   52.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1193   33.0529   53.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8884   33.3662   54.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0266   33.9554   54.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0082   34.0383   53.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0487   26.7879   56.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9581   27.1897   58.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7434   26.6763   55.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2557   27.8858   51.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2919   30.4895   53.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   31.9117   59.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6185   32.3586   57.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3998   33.1143   57.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7015   32.3038   59.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3340   31.6496   59.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3432   32.6878   55.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607   32.8584   51.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2588   34.2129   50.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9128   32.5398   50.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8051   34.4900   52.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
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 12 32  1  0
 15 33  1  0
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 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose1

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-11.084899999999999

$$$$
CHEMBL3402749_500_pose2
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9529   29.6839   57.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3997   29.3882   56.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8916   28.2293   55.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9441   27.2341   57.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5033   27.5040   58.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0683   28.8013   58.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5642   29.0372   59.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   27.8993   54.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5701   28.6613   53.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9801   28.3520   52.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2617   29.0964   51.1720 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1063   27.2717   52.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8222   26.5019   53.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9739   25.4531   53.1947 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4096   26.8126   54.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5027   31.0416   57.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8344   32.9550   54.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6342   33.2734   53.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4117   32.8831   54.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3760   32.1734   55.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5599   31.8449   56.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7886   32.2266   55.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0938   33.9211   51.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5700   33.8492   52.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2915   33.4366   52.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1256   33.4541   54.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1926   33.8494   54.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0876   34.1045   53.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5182   26.2362   56.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5314   26.7101   58.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2618   29.5138   53.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6409   27.0269   51.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1786   26.2012   55.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5241   30.9565   58.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8258   31.5813   58.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6572   33.8395   52.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755   33.1346   53.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4085   31.8693   56.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7255   31.9521   56.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1834   34.0707   51.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8625   32.9828   50.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6182   34.7624   50.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1067   34.4703   53.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose2

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.7243399999999998

$$$$
CHEMBL3402749_500_pose3
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.4787   32.1488   57.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7847   32.4336   56.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9675   32.8039   55.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9664   32.9308   56.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6702   32.6847   58.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3510   32.2604   58.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0985   32.0270   59.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3137   33.1017   54.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3981   32.8897   53.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7479   33.1521   51.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8509   32.9440   50.9856 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0189   33.6357   51.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9397   33.8558   52.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1737   34.3254   52.4013 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5922   33.5900   54.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0867   31.7507   57.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762   28.6394   55.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2483   27.6381   56.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7785   27.9544   57.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0361   29.2831   58.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7713   30.3021   57.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2536   29.9732   56.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3898   25.8690   52.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2331   27.0458   53.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5758   27.1472   54.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3376   28.2717   54.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4861   28.8733   53.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002   28.1290   52.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9890   33.2347   56.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4592   32.8108   58.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3912   32.5113   53.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2950   33.8436   50.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3258   33.7642   54.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194   32.4063   57.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9365   31.8450   58.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0405   26.5875   56.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9937   27.1566   58.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4511   29.5321   59.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0632   30.7690   55.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0183   25.3506   53.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5375   26.2215   52.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9976   25.1752   52.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6933   28.3402   51.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose3

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.7243099999999991

$$$$
CHEMBL3402749_500_pose4
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.5693   29.9919   53.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788   30.5773   54.8762 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6013   30.0047   56.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266   28.7203   55.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5986   28.1616   54.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9117   28.7884   53.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6173   28.2602   52.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9282   30.6038   57.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2313   29.8082   58.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5131   30.3871   59.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8052   29.6034   60.7295 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5011   31.7731   59.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2064   32.5793   58.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1948   33.9249   58.8449 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9203   32.0008   57.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9365   30.7691   52.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8884   33.1599   51.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9980   33.7334   53.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1392   33.3578   54.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1617   32.3937   53.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0326   31.8038   52.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8906   32.2009   51.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4033   35.2045   47.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5363   34.3980   48.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4608   34.3317   49.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8749   33.5322   50.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1168   33.1074   50.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5373   33.6440   49.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6766   28.1895   56.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742   27.1947   54.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2463   28.7130   58.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244   32.2305   60.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6862   32.6442   56.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0393   31.2939   52.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3326   30.0529   51.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7729   34.4908   53.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2322   33.8214   55.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4863   32.0944   54.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7801   31.7560   50.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2292   36.2603   47.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3280   35.1173   47.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5556   34.8250   47.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5461   33.5106   49.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose4

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.6078499999999991

$$$$
CHEMBL3402749_500_pose5
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.6043   29.7391   53.8682 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0612   30.3931   55.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3144   29.7617   56.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0780   28.3283   56.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6090   27.6934   55.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3296   28.3877   53.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9138   27.7926   52.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8067   30.4344   57.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1432   29.7087   58.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820   30.3590   59.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9035   29.6417   60.7433 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6964   31.7472   59.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3710   32.4843   58.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4821   33.8320   58.5380 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9277   31.8346   57.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3491   30.5931   52.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7678   31.6480   51.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7563   30.9823   50.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6660   30.2066   49.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5663   30.0942   50.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5515   30.7507   51.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6619   31.5161   52.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8359   34.0325   54.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496   33.6054   52.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2497   32.6910   52.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9232   32.5326   51.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6432   33.2679   50.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4716   33.9276   51.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2859   27.7453   57.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4322   26.6089   55.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   28.6119   58.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0437   32.2609   60.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6703   32.4238   56.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0541   31.5911   53.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5583   30.1011   52.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6202   31.0733   49.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2441   33.6014   55.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748   33.6781   54.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8171   35.1300   54.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2350   34.6372   51.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
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 16  1  1  0
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 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose5

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.5773399999999995

$$$$
CHEMBL3402749_500_pose6
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   20.5180   31.4623   52.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2802   32.5338   53.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4789   30.0986   52.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7641   32.6845   59.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1752   31.8858   58.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790   33.4959   58.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1784   31.8743   60.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose6

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.5724900000000002

$$$$
CHEMBL3402749_500_pose7
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.3893   29.0659   53.6259 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   29.8708   53.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose7

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.3533200000000001

$$$$
CHEMBL3402749_500_pose8
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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 16  1  1  0
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 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose8

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.2785399999999996

$$$$
CHEMBL3402749_500_pose9
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   19.2712   30.8033   55.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6887   29.2663   57.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0210   28.9964   58.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4970   30.1537   53.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4326   30.5563   52.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   30.8355   51.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9534   31.2188   50.1103 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6973   30.7127   50.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7549   30.3115   51.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4548   30.1921   51.2537 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1496   30.0348   52.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0520   31.6799   57.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3843   32.9532   56.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2307   32.7216   57.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7420   32.1616   58.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3962   31.8180   58.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5304   32.0367   57.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0272   32.6179   56.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5592   33.8026   51.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0551   33.8334   52.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2363   33.3473   53.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9574   33.4873   54.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1476   34.0249   54.7778 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2142   34.2507   53.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5766   27.6972   54.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2704   27.1895   56.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4926   30.6524   52.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844   30.9327   49.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3990   29.7205   53.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8463   31.4503   58.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4813   32.5469   57.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2960   32.9855   57.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4173   31.9907   59.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0121   31.3712   59.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3460   32.8128   55.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4613   33.7344   51.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8713   34.7219   50.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9827   32.9290   50.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0739   34.7084   52.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 28 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402749_500_pose9

>  <IC50[nM]>  (1) 
500

>  <minimizedAffinity>  (1) 
-9.1660500000000003

$$$$
CHEMBL3402759_5.7_pose2
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   21.7007   32.1705   57.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6800   32.1032   58.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9883   32.4852   58.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3322   32.8996   57.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3806   32.9411   56.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0534   32.6035   56.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7756   33.2535   54.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8577   33.0463   53.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1926   33.4634   52.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4199   34.0868   52.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2969   34.2273   53.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9980   33.8213   54.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333   34.5400   51.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9846   34.3300   49.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6587   33.3730   48.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3410   31.8783   49.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   31.0519   47.9252 N   0  0  0  0  0  4  0  0  0  0  0  0
   23.9842   29.8605   47.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1916   31.9174   46.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7840   30.6564   48.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2563   31.7975   58.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0556   29.0193   56.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4051   30.1913   56.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9274   30.4014   57.8043 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1730   29.4181   58.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6048   29.5922   59.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8359   28.0991   58.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3066   27.9062   57.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   29.7784   52.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1038   28.4855   52.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250   27.3696   53.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1670   27.5291   54.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4192   28.8089   54.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9996   29.9201   54.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6458   30.9928   51.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9353   30.9435   52.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4173   31.7460   59.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7502   32.4599   59.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3693   33.2004   57.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2744   32.6827   55.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4751   33.3072   51.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2783   34.6897   53.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0341   33.8928   50.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3427   33.6626   47.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7396   33.4714   49.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8025   31.5230   50.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2492   31.7512   49.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6182   29.3809   48.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1291   30.2205   46.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5572   29.1308   46.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5346   32.9125   47.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9755   31.4355   46.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2773   32.0208   46.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5898   32.4613   57.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0178   27.2238   58.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5887   28.3521   51.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3503   26.3601   52.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4799   26.6412   54.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2033   30.9312   54.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8757   31.0222   52.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5671   31.8946   50.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984   30.0996   50.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 36 29  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 22  1  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 21  1  0
 24 25  1  0
 21  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 10 11  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 11 12  2  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose2

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-11.6389

$$$$
CHEMBL3402757_6.5_pose0
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3201   32.9847   56.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   32.9333   57.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9786   32.4839   58.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6820   32.0726   58.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6858   32.1383   57.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0062   32.6085   56.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4227   33.8043   52.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2546   34.1469   53.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6835   33.3583   54.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1859   33.2494   52.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7214   34.0118   50.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6494   34.0855   49.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4356   34.0790   48.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4678   30.0664   56.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5677   29.5853   59.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0326   29.2780   52.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4974   28.0169   52.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4786   27.0544   53.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9649   25.8253   53.0756 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9962   27.3526   54.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3204   33.2547   57.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4911   32.9887   51.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8454   34.7123   50.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2628   33.0742   49.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3718   34.2522   48.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8377   33.5089   46.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0691   36.1937   45.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3981   35.5347   45.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5892   32.3481   57.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9878   30.5687   54.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0392   30.0420   51.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0902   27.7823   51.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   26.5883   55.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
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 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose0

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-11.74799

$$$$
CHEMBL3402757_6.5_pose1
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3033   32.9169   56.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2924   32.9292   57.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0073   32.5365   58.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7226   32.1193   58.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7097   32.1230   57.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   32.5367   56.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1917   34.0328   52.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9510   33.4750   52.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6604   33.0713   53.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6375   33.2285   54.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8756   33.7354   54.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1335   34.1257   53.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5462   34.4459   50.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2224   33.5260   50.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2153   32.8985   49.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0554   33.8065   48.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6853   33.4788   47.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6322   33.2244   48.8827 N   0  0  0  0  0  4  0  0  0  0  0  0
   21.5889   31.7561   49.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2459   33.7579   49.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2919   31.7123   58.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9731   30.3130   57.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4839   30.0926   56.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1459   28.9164   56.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3697   27.8110   57.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8666   28.0138   58.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1860   29.3367   58.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   29.5194   60.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5518   28.6930   54.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5008   29.7005   53.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732   29.4432   52.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4968   28.1717   52.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5363   27.1605   53.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0799   25.9213   53.0179 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534   27.4205   54.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116   33.2557   56.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7966   32.5560   59.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5055   31.7846   59.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1947   32.5660   55.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1841   33.3605   51.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1281   34.5332   53.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6830   32.7340   50.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0036   34.0556   49.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7696   32.0226   49.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7978   32.6688   48.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1980   33.9985   47.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1016   34.7140   49.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6868   33.7471   48.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0803   34.3027   47.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6142   32.5679   47.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5879   31.7212   50.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6762   31.2761   48.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4717   31.2232   48.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1716   31.8445   59.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6046   32.3486   57.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293   26.7870   56.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350   27.1433   59.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8818   30.7053   54.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9335   30.2452   51.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0899   27.9673   51.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0722   26.6174   55.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose1

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-11.66142

$$$$
CHEMBL3402757_6.5_pose2
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.2848   32.9548   56.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2989   32.8527   57.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0374   32.3473   58.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517   31.9293   58.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7154   32.0438   57.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9841   32.5699   56.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1954   33.9445   52.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1314   34.1181   53.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8461   33.8466   54.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5902   33.3902   54.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6134   33.2165   53.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9306   33.4997   52.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4237   34.2160   50.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9275   33.1742   50.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8446   33.6071   48.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0627   34.9115   48.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   35.8549   47.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5354   34.7373   48.1507 N   0  0  0  0  0  4  0  0  0  0  0  0
   22.0961   33.3347   47.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1452   34.8414   49.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2980   31.6309   58.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9446   30.2676   57.8916 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4148   30.1567   56.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0437   29.0230   56.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2738   27.8454   56.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8095   27.9424   58.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1671   29.2163   58.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5915   29.3015   59.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4074   28.9150   54.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064   27.6807   54.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5668   27.6128   52.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1085   28.7767   52.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2993   30.0093   52.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8527   31.1441   52.2953 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9472   30.0777   54.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3191   33.1787   57.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8461   32.2785   59.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5525   31.5061   59.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1596   32.6861   55.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1355   34.4886   53.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1576   33.3734   51.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3278   32.2642   50.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9757   32.9701   50.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3614   32.7927   48.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8823   33.8170   48.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4779   35.3532   47.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1819   35.5486   49.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4495   36.6119   47.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6538   36.3248   46.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0994   35.4244   46.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8981   32.7025   48.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1813   33.4188   47.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8955   32.8819   47.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2032   31.6818   59.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6115   32.3219   57.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0061   26.8537   56.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9806   27.0210   58.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5578   26.7558   54.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4245   26.6394   52.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963   28.7214   51.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1013   31.0572   54.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose2

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-11.51338

$$$$
CHEMBL3402757_6.5_pose3
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3516   33.0300   55.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3017   33.0551   56.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9593   32.7082   58.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6549   32.3251   58.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6797   32.3178   57.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0291   32.6856   56.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4054   34.0044   51.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1572   33.4430   52.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8147   33.0840   53.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7463   33.2911   54.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9882   33.8054   54.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2986   34.1501   52.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8117   34.3736   50.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9587   34.0795   49.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9477   35.2722   48.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505   35.2665   47.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3505   37.2578   46.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7297   36.5741   46.6213 N   0  0  0  0  0  4  0  0  0  0  0  0
   23.8870   37.5740   46.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8000   36.2723   45.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2405   31.9451   57.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9149   30.5355   57.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3184   30.2844   56.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626   29.0960   55.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2827   28.0111   56.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8829   28.2438   58.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2251   29.5801   58.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7099   29.7896   59.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2569   28.8395   54.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786   29.8746   53.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2543   29.5942   52.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066   28.2737   52.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3714   27.2341   53.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1387   25.9484   52.7016 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9853   27.5149   54.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3361   33.3549   56.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7189   32.7369   58.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3923   32.0263   59.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2522   32.7065   55.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4279   33.2878   51.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2976   34.5624   52.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9378   33.8956   49.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3285   33.1841   48.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9238   35.2980   48.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7300   36.1523   49.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8828   35.0827   47.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1387   34.4820   46.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0935   37.3852   47.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3865   38.2424   46.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5887   36.6330   46.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640   37.7269   47.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7986   37.1747   46.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242   38.5339   46.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0758   32.1311   58.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5886   32.5620   57.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0309   26.9781   56.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1206   27.3880   58.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0771   30.9197   54.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9576   30.4165   51.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5232   28.0531   51.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2621   26.6871   54.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose3

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-11.118169999999999

$$$$
CHEMBL3402757_6.5_pose4
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   18.8648   28.6285   55.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932   27.6723   56.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7325   28.0478   57.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9542   29.3930   57.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6700   30.3660   56.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1459   29.9774   55.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1106   27.3599   51.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8663   28.5412   51.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4026   28.9885   53.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1761   28.2346   54.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4357   27.0915   54.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9124   26.6750   53.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5323   26.8665   50.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3940   26.0198   50.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   26.6485   50.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262   27.8227   49.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3741   26.7042   46.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7208   27.5859   48.1304 N   0  0  0  0  0  4  0  0  0  0  0  0
   16.4891   28.8583   47.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3797   27.0439   48.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9604   31.8345   57.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3929   32.1761   57.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   32.6228   55.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0931   32.9395   55.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9779   32.8741   56.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5324   32.4664   58.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1606   32.0474   58.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7797   31.6130   59.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6002   33.3382   54.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8607   33.9328   54.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3229   34.2561   52.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5371   33.9814   51.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2849   33.3947   52.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5174   33.1202   50.9214 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8194   33.0817   53.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0204   26.6063   56.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9831   27.2821   58.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3562   29.6899   58.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9483   30.7437   54.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0304   29.1275   50.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3055   25.7577   53.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1374   25.9010   51.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6214   25.0353   50.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942   27.0194   50.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8119   25.8479   49.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7520   28.7087   49.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6406   27.9436   48.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9921   25.7328   47.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6057   27.2045   46.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   26.5471   46.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8140   29.3963   48.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3696   28.5790   47.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8319   29.5075   47.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4202   32.4479   56.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6306   32.0321   58.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0331   33.1628   56.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2363   32.4518   58.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4915   34.1463   55.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3086   34.7283   52.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9060   34.2280   50.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8248   32.6264   53.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
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 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
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 19 51  1  0
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 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose4

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-10.59708

$$$$
CHEMBL3402757_6.5_pose5
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   18.8388   28.8446   55.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1700   27.8384   56.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7671   28.1449   57.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0451   29.4695   58.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7592   30.4900   57.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1767   30.1703   55.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5185   27.9631   52.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1474   26.9516   52.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9305   27.2155   53.9563 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0901   28.5265   54.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5397   29.5711   53.6197 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7663   29.2728   52.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7269   27.7561   51.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6461   31.5364   49.6646 N   0  0  0  0  0  4  0  0  0  0  0  0
   14.6880   32.6636   49.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   31.9561   49.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1106   31.9349   57.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5462   32.2399   57.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9580   32.6693   56.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1924   32.9536   55.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1303   32.8710   56.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7341   32.4801   58.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3649   32.0969   58.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0266   31.6771   59.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6437   33.3334   54.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8894   33.9384   54.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2364   33.3424   52.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4317   33.0398   50.9723 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8232   33.0475   53.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9528   26.7882   56.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4931   29.7123   59.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9774   30.9737   55.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0000   25.9042   52.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3148   30.0988   51.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3466   28.3348   49.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2105   29.6519   50.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6666   29.0006   50.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944   28.2273   48.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   30.1896   48.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0551   30.6355   48.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6714   31.5556   51.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308   31.4382   51.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose5

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-10.18844

$$$$
CHEMBL3402757_6.5_pose6
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   19.1313   29.2849   56.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4516   28.4505   57.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   28.9391   58.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5056   30.2784   58.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2325   31.1276   57.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5657   30.6232   56.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9908   27.8516   52.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1178   29.2259   52.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7642   29.7062   53.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2971   28.7873   54.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000   27.4384   54.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5458   26.9928   53.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3360   27.3081   51.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0983   25.9044   51.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230   25.5618   50.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7117   26.7260   49.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3251   29.2838   49.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9420   27.8857   50.1479 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.4139   27.6967   50.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   27.8666   51.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6876   32.5823   57.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008   32.8055   56.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0046   32.8623   55.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0894   33.0343   54.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3101   33.2390   55.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3100   33.2103   56.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1093   32.9527   57.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1305   32.8610   58.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1054   33.0153   53.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3023   32.1400   52.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3115   32.1785   50.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1162   33.0993   50.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9205   33.9736   50.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7014   34.8744   50.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9189   33.9279   52.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1589   27.3906   57.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   28.2674   59.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0199   30.6688   59.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3756   31.2876   55.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6763   29.9417   52.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4484   25.9076   53.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6610   25.5953   52.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0487   25.3736   51.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056   25.1598   50.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6665   24.8526   49.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0710   26.3136   48.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6501   27.1620   49.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5104   29.9599   50.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352   29.2065   49.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5027   29.6812   49.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1010   27.6580   51.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9149   28.5400   49.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1354   26.7573   49.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9400   33.1951   56.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7870   32.8616   58.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2547   33.4213   54.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2555   33.3889   57.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6579   31.4149   52.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6827   31.4811   50.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1158   33.1352   49.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5645   34.6169   52.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose6

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-9.1539599999999997

$$$$
CHEMBL3402757_6.5_pose7
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   18.8673   28.9607   55.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   27.5890   55.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0812   27.0041   57.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6874   27.7814   58.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9214   29.1370   57.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5274   29.7112   56.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4956   30.6593   51.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4608   31.2989   52.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8842   30.7922   53.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3262   29.6145   54.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3677   28.9398   53.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9658   29.4746   52.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0193   31.1322   50.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6850   31.6261   50.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4737   32.3865   49.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537   33.9172   49.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5375   33.9765   48.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660   34.7914   48.8553 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.8655   35.8716   47.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7593   35.3044   49.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6306   29.9747   58.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8187   31.3833   58.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4051   31.5952   57.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6465   32.7804   56.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2073   33.8961   57.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6162   33.6983   58.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4018   32.3740   59.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9243   32.2048   60.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3415   33.0052   55.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7091   32.8077   54.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3795   33.0692   53.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6901   33.5422   53.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3350   33.7426   54.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6064   34.2064   54.2881 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6690   33.4714   55.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1958   26.9660   55.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9226   25.9288   57.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836   27.3229   58.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7381   30.7752   56.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8910   32.2479   52.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1886   28.9521   51.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5102   32.3068   51.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9798   30.7837   50.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5906   31.9559   48.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4154   32.2671   48.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1827   34.1781   50.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3368   34.1323   48.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1405   33.5571   49.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1405   33.1586   47.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1663   34.6332   47.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695   36.7263   48.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6999   36.2072   47.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0700   35.4520   47.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0331   29.9476   59.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6321   29.5410   58.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594   34.9239   57.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   34.5741   59.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6720   32.4422   54.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8726   32.9017   52.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2144   33.7570   52.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1900   33.6244   56.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose7

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-9.1356900000000003

$$$$
CHEMBL3402757_6.5_pose8
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   19.0839   28.9396   54.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1144   27.8474   55.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3666   28.0235   57.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927   29.3007   57.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6006   30.4028   56.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3646   30.2136   55.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8593   28.6529   50.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2353   27.9078   51.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6396   27.9529   53.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6974   28.7643   53.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3768   29.5012   52.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9492   29.4307   51.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5023   28.6360   49.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3964   29.2046   48.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6536   30.2656   47.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3535   29.8084   46.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6618   30.4968   44.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3059   30.0675   45.4306 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.6356   28.9534   44.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6992   30.8725   45.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8976   31.7944   57.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3285   32.1478   57.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8130   32.6123   56.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532   32.9409   55.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9136   32.8689   56.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4456   32.4439   58.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0727   32.0118   58.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6721   31.5619   59.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5856   33.3588   54.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8639   33.9227   54.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3487   34.2650   53.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5677   34.0404   51.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2983   33.4850   52.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5353   33.2591   50.9908 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8104   33.1529   53.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9354   26.8338   55.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3871   27.1541   57.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7662   29.4409   58.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   31.0808   54.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3854   27.2620   51.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4846   30.0117   50.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7746   28.4146   47.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2397   29.6761   49.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3466   30.6266   46.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3346   31.0303   48.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   30.3414   47.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3068   28.7165   47.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3683   30.7205   45.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0627   29.6817   44.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5205   31.3942   44.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889   28.2110   45.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8502   29.3901   43.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3894   28.4641   43.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3426   32.5304   56.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5892   31.7988   58.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9687   33.1669   56.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1313   32.4250   59.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4907   34.0966   55.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3483   34.7125   52.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9541   34.3018   50.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024   32.7226   53.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose8

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-9.0639000000000003

$$$$
CHEMBL3402757_6.5_pose9
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   19.1339   29.0450   56.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3642   28.0998   57.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9120   28.4722   58.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2406   29.8033   58.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0552   30.7623   57.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5219   30.3753   56.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   27.9832   52.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6016   27.0176   53.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3409   27.3404   54.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4367   28.6650   54.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8646   29.6687   54.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1362   29.3119   53.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051   27.7162   51.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   28.8088   50.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3013   28.6310   49.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3705   29.6460   48.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4502   31.8327   49.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1504   31.1087   49.2659 N   0  0  0  0  0  4  0  0  0  0  0  0
   16.2863   31.9677   48.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6073   31.0246   50.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4625   32.2109   57.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8451   32.5121   57.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0271   32.8041   56.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1903   33.0686   55.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3028   33.1170   56.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1300   32.8600   57.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8408   32.4986   58.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7050   32.1999   59.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3959   33.3007   54.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3343   33.2987   53.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5585   33.5624   51.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8463   33.8423   51.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9117   33.8474   52.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1649   34.1232   51.8561 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6890   33.5738   53.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1063   27.0452   56.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0849   27.7151   59.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6491   30.1001   59.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4024   31.1280   55.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5060   25.9578   53.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6684   30.1040   52.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606   29.7488   51.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6734   28.8400   50.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4422   28.7048   48.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8078   27.6545   49.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3800   29.6362   47.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3200   29.3232   49.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5173   31.8701   50.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3168   31.2873   49.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4427   32.8566   49.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6302   32.6199   48.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9393   32.5850   47.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729   31.3111   47.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7803   32.8647   57.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4051   32.3831   58.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3074   33.3683   56.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9993   32.9274   58.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131   33.0865   53.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7176   33.5492   51.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0207   34.0590   50.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5385   33.5714   54.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
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 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 26 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402757_6.5_pose9

>  <IC50[nM]>  (1) 
6.5

>  <minimizedAffinity>  (1) 
-8.9511699999999994

$$$$
CHEMBL3402759_5.7_pose3
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   21.6894   32.1178   57.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6825   32.0798   58.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9798   32.4823   58.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2995   32.8878   57.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3341   32.9001   56.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0176   32.5423   56.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7051   33.2031   54.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7764   32.9733   53.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0882   33.3819   52.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3027   34.0189   52.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1926   34.1824   53.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9168   33.7855   54.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6926   34.4648   51.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8644   33.5121   50.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9925   33.8919   48.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5634   33.3207   48.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5552   34.3727   48.2906 N   0  0  0  0  0  4  0  0  0  0  0  0
   22.2340   35.4873   47.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3888   33.7412   47.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1403   34.8246   49.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2564   31.7225   58.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0832   28.9805   56.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4266   30.1448   56.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9327   30.3325   57.8858 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1672   29.3327   58.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   29.4867   59.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8374   28.0229   58.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3237   27.8516   57.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4371   29.8009   52.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1814   28.5168   52.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5599   27.3867   53.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854   27.5232   54.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4637   28.7933   54.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0871   29.9189   54.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878   31.0820   51.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0823   30.9791   52.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4394   31.7295   59.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7521   32.4802   59.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3281   33.2048   57.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2273   32.5985   55.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3616   33.2074   51.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1649   34.6561   53.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5642   32.5190   50.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9169   34.9889   48.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4906   33.4527   47.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5305   32.4344   48.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2885   33.0485   49.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6831   36.2248   48.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0185   35.0487   46.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3117   30.9224   54.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0305   31.1422   52.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7376   31.9870   50.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5952   30.1963   50.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
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 33 22  1  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 21  1  0
 24 25  1  0
 21  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 10 11  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 11 12  2  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
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 27 57  1  0
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 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose3

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-11.61947

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose0
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   21.7111   32.1205   57.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8184   32.1338   58.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0565   32.5746   58.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2035   32.9962   56.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1043   32.9821   56.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8594   32.5602   56.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1688   33.3229   54.7387 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2565   33.7314   53.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3977   33.9770   54.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3070   33.2206   54.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8486   33.8545   52.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7779   33.8504   51.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1041   34.3000   50.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1873   33.2236   49.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0393   33.8828   48.8949 N   0  0  0  0  0  4  0  0  0  0  0  0
   21.2076   32.8402   48.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1081   33.5761   47.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6696   34.5726   46.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4131   35.5789   47.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5907   34.9598   47.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4239   34.3398   49.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   31.6660   58.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1127   28.9739   56.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4587   30.1275   56.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9916   30.2851   58.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2199   29.2628   58.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6495   29.3801   60.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8663   27.9681   58.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3412   27.8258   57.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3800   31.0042   52.1977 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6335   29.8801   52.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2627   28.6377   52.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5147   27.4854   53.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1352   26.2813   52.6617 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1402   27.5740   54.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7121   31.7957   59.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9853   32.5744   55.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6052   34.5370   51.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1535   32.8254   51.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5015   35.1965   50.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9026   34.5008   49.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7768   32.5826   49.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7553   32.6221   50.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8606   32.2954   47.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7518   32.1225   48.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567   32.8485   46.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4322   34.0663   48.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8054   36.2963   46.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7473   36.0863   47.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1052   35.7429   48.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3046   34.5036   47.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5783   32.3449   58.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0812   26.8199   56.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7718   28.5649   51.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3483   26.6562   54.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5493   30.9579   54.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 20  1  0
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 26 27  2  0
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 28 29  2  0
  2 38  1  0
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 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose0

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-11.132149999999999

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose1
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   21.6393   32.0824   57.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6856   32.0778   58.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9588   32.5017   58.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2019   32.9240   57.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1649   32.9278   56.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8840   32.5228   56.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3274   33.2706   54.8011 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4210   33.8317   54.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4652   34.2426   54.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5507   33.0420   54.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1415   33.8904   52.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1962   33.0062   52.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0900   32.5893   48.9259 N   0  0  0  0  0  4  0  0  0  0  0  0
   25.1731   33.5186   47.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4368   30.7222   47.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0593   31.4633   48.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2340   31.6466   58.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3848   30.0457   56.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9149   30.2483   57.9290 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   29.2547   58.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5967   29.4111   59.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466   27.9382   58.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3239   27.7522   57.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378   30.7477   52.0075 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6435   29.6540   52.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2280   28.4017   52.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4309   27.2817   53.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8061   34.4502   50.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4684   33.0953   51.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2116   34.0342   47.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9633   34.2692   47.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0513   31.8933   48.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5045   32.3035   57.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0347   27.0579   58.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   26.7316   56.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7404   28.2956   51.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2211   26.5188   55.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
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 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
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 26 27  2  0
 26 28  1  0
 28 29  2  0
  2 38  1  0
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 19 52  1  0
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 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose1

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-10.976089999999999

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose2
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   21.6404   32.0995   57.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7071   32.0807   58.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9721   32.5086   58.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1865   32.9492   57.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1287   32.9675   56.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8564   32.5582   56.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2613   33.3294   54.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3624   33.8371   54.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4480   34.1726   54.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4501   33.1615   54.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0380   33.9415   52.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4840   32.8413   52.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7420   32.9869   50.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1616   33.4850   50.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1191   34.5314   49.0553 N   0  0  0  0  0  4  0  0  0  0  0  0
   23.6704   34.8437   48.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7166   35.8681   47.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5240   35.3939   46.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8784   35.1287   46.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9595   34.0598   47.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5283   35.3866   49.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2443   31.6592   58.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1184   28.8371   56.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276   30.0207   56.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9320   30.2531   57.9352 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1675   29.2812   58.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722   29.4644   60.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8556   27.9528   58.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3577   27.7380   57.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004   25.8377   53.0181 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4998   27.0650   53.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5356   28.0404   52.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0646   29.2981   52.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1165   30.2376   51.6122 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5548   29.5824   53.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5436   28.6052   54.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9930   27.3454   54.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5475   31.7275   59.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8055   32.4987   59.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1882   33.2836   56.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0144   32.5976   55.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9456   31.9082   52.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3972   32.8229   52.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5980   32.0059   50.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0354   33.7381   50.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5981   33.9451   51.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7746   32.6306   49.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1830   33.9206   48.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0986   35.2543   49.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6947   36.0428   47.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1537   36.8028   47.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4170   34.7679   45.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3334   36.0579   47.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0070   33.9249   48.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5698   33.1020   47.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031   32.3024   57.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2133   31.7503   59.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   27.0875   59.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1287   26.7098   56.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   27.8197   51.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553   30.5837   54.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9521   26.5690   55.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  2  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 23  1  0
 23 24  2  0
 23 29  1  0
 24 25  1  0
 25 22  1  0
 25 26  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
 12 42  1  0
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 19 52  1  0
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 20 55  1  0
 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose2

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-10.816280000000001

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose3
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   21.6872   32.1086   57.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8169   32.0964   58.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0425   32.5507   58.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1545   33.0113   56.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0323   33.0233   55.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8005   32.5873   56.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0606   33.4044   54.6256 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   33.7261   53.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3230   33.8389   54.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1672   33.4097   54.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6843   33.9364   52.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5531   33.8923   51.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2691   32.6553   50.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8265   32.6110   50.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1830   31.2359   50.3289 N   0  0  0  0  0  4  0  0  0  0  0  0
   21.2103   30.7959   49.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5954   29.4377   49.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9591   29.5076   50.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8224   29.8710   51.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4522   31.2565   51.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9238   30.5515   50.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3342   31.6391   58.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0149   29.0390   56.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3819   30.1715   56.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9637   30.2756   57.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2236   29.2170   58.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6970   29.2863   59.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8458   27.9466   58.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2734   27.8560   56.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761   31.2122   52.3815 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2264   30.0689   52.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047   28.8457   52.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4595   27.6709   52.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250   26.4818   52.3206 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1388   27.7185   54.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3590   28.9433   54.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7381   31.7275   59.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1257   33.3665   56.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9089   32.6213   55.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3998   34.7975   50.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5921   33.8385   51.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9596   32.6607   49.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4104   31.7699   51.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2354   33.4010   50.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8441   32.7681   48.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4124   31.5447   49.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7529   30.7053   48.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8519   29.1519   48.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4006   28.6899   49.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2431   29.8999   52.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6284   29.1258   52.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1706   31.4842   52.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6678   32.0276   51.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5597   32.3359   57.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4148   31.6200   59.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0324   27.0219   58.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972   26.8661   56.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4717   28.8057   51.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5071   26.7861   54.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 31 32  2  0
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 36 23  1  0
 23 24  2  0
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 25 22  1  0
 25 26  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
 12 42  1  0
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 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose3

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-10.69009

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose4
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   19.8814   30.3669   57.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1962   29.4372   58.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9449   28.0810   58.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8522   28.3268   53.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   28.8353   53.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5563   32.4093   57.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6047   32.7930   58.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1012   33.2755   56.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1384   33.6762   50.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3795   33.9177   54.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4261   32.4719   53.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  2  0
 31 37  1  0
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 36 23  1  0
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 25 26  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
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 13 14  1  0
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 26 27  2  0
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  2 38  1  0
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 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose4

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-10.14213

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose5
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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   21.0168   32.6792   54.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4661   32.0754   55.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3572   32.4454   53.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3440   31.3081   52.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9994   30.2774   52.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7744   33.1997   52.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4940   31.5252   51.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5364   32.5999   48.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1187   33.2195   48.3844 N   0  0  0  0  0  4  0  0  0  0  0  0
   17.1603   34.7645   48.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8575   33.3018   49.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529   32.6491   49.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9648   28.7264   56.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7710   27.8715   58.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695   27.6506   57.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7506   30.5018   52.1083 F   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8687   28.1395   52.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812   27.0313   53.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798   25.7874   52.6583 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7472   29.8111   50.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5079   30.4527   48.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5766   31.1157   49.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2003   33.2352   49.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9130   32.5336   47.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7371   36.3914   48.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7264   32.8661   50.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
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 26 27  2  0
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  2 38  1  0
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 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose5

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-9.9507600000000007

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose6
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   21.0490   32.3184   56.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2329   33.0517   56.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose6

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-9.7265800000000002

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose7
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   20.5232   31.6309   52.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8248   32.4596   53.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9611   33.2667   53.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5270   32.4161   51.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   31.6272   51.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3566   32.2777   50.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3038   33.4982   50.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0655   32.2906   48.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3282   29.9641   46.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1114   28.5188   46.0147 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.0223   27.7765   46.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8869   26.3445   46.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1402   25.6666   46.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1668   26.2902   45.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4362   27.7216   46.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8026   28.5702   45.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2610   30.7666   52.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4246   29.8639   56.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4857   30.4957   54.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1471   29.9016   53.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089   28.6034   53.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4439   28.0437   52.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6056   27.9109   54.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9456   28.4904   56.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4510   33.8717   58.6690 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3493   32.5235   58.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6886   31.7637   59.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5946   30.3743   59.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9441   29.6374   60.7687 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1585   29.7440   58.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8264   30.4924   57.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9187   31.8960   57.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1639   32.4745   54.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1891   33.9220   54.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7057   33.8867   52.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1225   30.9954   50.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1199   31.9961   48.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3413   32.3220   46.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6890   29.8433   48.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3506   29.8879   47.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1833   30.6671   45.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3504   30.0534   46.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3113   27.7405   47.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0619   28.3049   46.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1637   25.7900   46.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5418   26.3997   45.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0899   25.6982   45.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8407   26.3433   44.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1773   28.2099   45.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8274   27.6877   47.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2673   30.1263   51.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4022   31.4537   52.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365   26.8747   54.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8581   27.9106   56.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0303   32.2583   60.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732   28.6476   58.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454   32.5074   56.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  2  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 23  1  0
 23 24  2  0
 23 29  1  0
 24 25  1  0
 25 22  1  0
 25 26  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
 12 42  1  0
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 13 44  1  0
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 17 50  1  0
 17 51  1  0
 19 52  1  0
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 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose7

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-9.6564300000000003

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose8
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   19.7947   31.0874   56.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7390   29.8998   57.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2276   28.7395   56.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7592   28.7554   55.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8005   29.9407   54.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3385   31.0948   55.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2910   30.0722   53.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2242   30.8332   52.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4256   31.4923   53.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7954   29.5708   52.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741   30.7100   51.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9307   30.6111   50.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9731   29.6464   51.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541   28.4525   50.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9825   27.1213   51.1216 N   0  0  0  0  0  4  0  0  0  0  0  0
   16.2589   27.2861   51.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6317   25.9179   52.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904   24.9389   51.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6290   24.7219   50.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961   26.0219   50.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2342   26.8223   51.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3832   32.3547   56.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1373   32.9962   54.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9768   32.7406   55.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7691   32.6379   56.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7419   32.7970   57.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5934   32.6708   58.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0324   33.1206   56.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2268   33.2076   55.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6443   31.9471   50.1228 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5807   32.5017   50.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7396   33.0425   50.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7060   33.5995   51.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8403   34.1062   50.6821 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5131   33.6192   52.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3561   33.0626   53.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3888   32.5161   52.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   29.8813   58.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3558   27.8358   54.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036   32.0207   54.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4665   31.6071   50.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1259   30.2249   49.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4725   29.2612   52.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0608   30.2105   51.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   28.4602   50.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0467   28.5384   49.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0839   27.6516   51.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   28.0109   52.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5761   26.0138   53.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8213   25.5961   53.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   23.9559   50.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110   24.3889   51.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2575   25.8503   49.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9734   26.3373   49.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3705   32.2415   58.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7650   33.1974   56.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8851   33.3020   57.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2306   33.4434   55.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8929   33.0306   49.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2756   34.0759   53.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0
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 25 26  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 15 21  1  0
 16 17  1  0
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 18 19  1  0
 19 20  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
  2 38  1  0
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  4 40  1  0
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 12 42  1  0
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 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose8

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-9.1956799999999994

$$$$
CHEMBL3402765_11-charged-pKa-8.1_pose9
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   22.5835   33.0856   55.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9209   33.4702   55.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4933   33.5601   54.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3999   32.8634   53.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3247   35.8511   47.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9670   35.0247   47.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468   34.2847   50.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1634   34.1097   48.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   31.9357   49.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1216   32.6724   50.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2674   33.8751   57.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7647   33.0253   57.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6011   29.2593   59.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1401   28.5881   57.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4407   28.7260   52.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0253   31.8992   54.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1036   27.7845   55.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  2  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 23  1  0
 23 24  2  0
 23 29  1  0
 24 25  1  0
 25 22  1  0
 25 26  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
 12 42  1  0
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 19 52  1  0
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 22 56  1  0
 22 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402765_11-charged-pKa-8.1_pose9

>  <IC50[nM]>  (1) 
11

>  <minimizedAffinity>  (1) 
-9.1824399999999997

$$$$
CHEMBL3402759_5.7_pose4
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   19.6596   30.3520   56.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9354   29.3887   57.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7240   28.0404   57.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962   27.6518   56.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8672   28.5980   55.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1459   29.9494   55.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1716   28.1960   54.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3423   28.9769   53.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140   28.5185   51.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1232   27.2969   51.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9819   26.5886   53.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4931   27.0158   54.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5614   26.7615   50.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2839   26.1480   50.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5652   26.2237   49.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4320   24.8955   48.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7587   23.9006   46.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2927   26.3508   46.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2055   24.6940   47.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372   31.8259   57.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0757   32.9345   55.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8374   32.6140   55.9487 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3689   32.1698   57.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1257   32.0554   58.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7333   31.6364   59.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4992   32.4744   58.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9517   32.8794   56.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3195   33.2743   51.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5572   33.9209   51.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3027   34.2657   52.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8295   33.9593   54.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5911   33.3217   54.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   32.9982   53.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1275   32.2550   49.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5186   32.8742   50.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3225   29.6960   58.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9735   27.2821   58.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0336   26.5830   56.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9543   30.7075   54.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9313   29.1272   51.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4292   25.6377   52.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4062   25.0939   51.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6849   26.6746   51.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5520   26.6135   49.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1909   26.8704   48.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093   24.0761   49.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3718   24.7324   48.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3497   23.0252   46.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9764   24.3481   45.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6038   23.5877   45.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   27.1053   47.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946   26.4454   46.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994   26.5070   46.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5612   32.0684   58.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4292   32.4072   56.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1981   32.4620   58.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0060   33.1738   56.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9413   34.1570   50.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2673   34.7811   52.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4338   34.2203   55.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8690   32.5130   53.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8605   31.5096   50.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3558   31.7588   49.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6366   33.0182   49.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 36 29  1  0
 29 30  2  0
 29 34  1  0
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 33 22  1  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 21  1  0
 24 25  1  0
 21  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 10 11  1  0
 13 14  1  0
 14 15  1  0
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 17 20  1  0
 11 12  2  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
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 16 48  1  0
 18 49  1  0
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 21 55  1  0
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 27 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose4

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-10.860519999999999

$$$$
CHEMBL3402762_1_pose0
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   23.2902   32.9724   56.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2813   32.8924   57.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9857   32.4512   58.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6891   32.0717   58.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6732   32.1594   57.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9747   32.6303   56.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089   33.8904   52.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2043   34.0735   53.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8872   33.8214   54.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6349   33.3432   54.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6990   33.1097   53.8915 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0497   33.3803   52.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7308   34.2307   50.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8550   33.2430   49.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8659   34.4105   47.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0265   34.2032   48.0555 N   0  0  0  0  0  4  0  0  0  0  0  0
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   23.3520   34.8937   48.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7509   33.4137   48.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107   32.5476   49.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949   32.7056   48.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7143   34.4822   48.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2433   31.7638   58.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9208   30.3652   57.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503   30.1393   56.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3867   27.8511   57.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8539   28.0602   58.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1798   29.3843   58.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6329   29.5618   60.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118   28.7052   54.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943   29.5842   53.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   29.3752   52.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8642   28.2876   52.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4708   27.4024   53.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9025   27.6033   54.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6088   26.2766   52.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9230   25.3824   52.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3131   33.1842   57.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7807   32.4031   59.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4635   31.7030   59.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1646   32.7358   55.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2158   34.4396   53.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3155   33.1915   51.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7703   32.2425   50.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8339   33.3644   49.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9310   34.5775   47.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0779   35.2850   46.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7620   33.5167   46.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6085   34.7535   46.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9413   36.1280   47.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   35.4591   48.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   35.2644   49.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772   33.0596   47.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8176   31.4917   49.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5123   32.1257   48.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7388   32.3357   47.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1051   31.9042   59.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5707   32.4025   57.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1541   26.8257   56.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9919   27.1949   59.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7328   30.4486   54.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870   30.0711   51.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5329   28.1247   51.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6063   26.8924   55.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
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 26 31  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
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 35 37  1  0
 37 38  3  0
 20 21  1  0
  2 39  1  0
  3 40  1  0
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  6 42  1  0
  8 43  1  0
 12 44  1  0
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 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose0

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-12.53627

$$$$
CHEMBL3402762_1_pose1
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   23.2797   32.9773   56.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2817   32.9212   57.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0023   32.5021   58.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7115   32.1216   58.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6850   32.1860   57.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9701   32.6348   56.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2502   33.8265   52.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1565   34.0320   53.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8548   33.8022   54.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6071   33.3237   54.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6617   33.0694   53.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9971   33.3181   52.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6566   34.1454   50.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7042   34.3788   49.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7853   30.3200   46.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4807   31.3199   47.2610 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.1412   30.9627   47.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8988   31.9327   49.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9304   33.4106   48.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2384   33.7256   47.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4863   32.7691   46.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2263   31.2679   47.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614   31.7892   58.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9378   30.3876   57.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4608   30.1506   56.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1943   28.9590   56.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4007   27.8666   57.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8742   28.0865   58.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2020   29.4149   58.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6609   29.6022   60.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7135   28.7008   54.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0933   29.5692   53.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6681   29.3488   52.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8527   28.2603   52.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4620   27.3855   53.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9003   27.5978   54.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5958   26.2586   52.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9089   25.3615   52.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3091   33.2143   56.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8056   32.4723   59.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4988   31.7704   59.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1516   32.7222   55.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1639   34.3977   52.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2549   33.1122   51.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8089   35.4136   49.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6944   34.2115   50.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0801   29.3524   46.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8872   30.1859   45.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6056   30.7094   45.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3214   31.0496   47.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1811   29.9305   48.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9136   31.7177   49.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7070   31.7864   49.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0918   33.5655   47.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1816   34.7537   47.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0712   33.6026   48.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4607   32.9910   46.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6999   32.8936   45.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1381   31.9362   59.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   32.4224   57.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1670   26.8384   56.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0160   27.2270   59.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7349   30.4343   54.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9773   30.0364   51.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5162   28.0885   51.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6062   26.8950   55.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  3  0
 20 21  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose1

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-12.436400000000001

$$$$
CHEMBL3402762_1_pose2
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   23.2870   32.9664   56.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2828   32.8844   57.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9932   32.4420   58.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6979   32.0634   58.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6773   32.1532   57.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9730   32.6252   56.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2878   33.8881   52.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1854   34.0770   53.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8738   33.8238   54.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6251   33.3384   54.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6876   33.0990   53.8746 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0327   33.3709   52.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7037   34.2302   50.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8638   33.2377   49.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1325   36.7661   45.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2030   36.0623   46.6088 N   0  0  0  0  0  4  0  0  0  0  0  0
   26.0200   34.7550   46.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1281   34.1133   47.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7458   33.8656   48.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9095   35.1645   48.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7824   35.8103   47.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6609   36.6831   47.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2489   31.7585   58.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9251   30.3590   57.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503   30.1295   56.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1839   28.9405   56.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3880   27.8427   57.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8593   28.0554   58.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1870   29.3808   58.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6440   29.5614   60.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7055   28.6904   54.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0791   29.5703   53.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6560   29.3578   52.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488   28.2658   52.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4643   27.3795   53.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9006   27.5840   54.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6067   26.2489   52.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261   25.3496   52.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3136   33.1756   56.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7919   32.3923   59.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4769   31.6937   59.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1594   32.7323   55.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1940   34.4489   53.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2971   33.1774   51.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0838   32.4711   50.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8629   32.7887   50.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0239   37.8505   45.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0554   36.5641   44.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2680   36.3851   44.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5145   34.0611   45.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0260   34.9773   46.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6513   33.1504   47.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6799   34.8096   48.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2150   33.1324   47.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9015   34.9284   48.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4266   35.8825   49.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2411   36.7644   47.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2263   35.1443   46.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1150   31.9018   59.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5740   32.3956   57.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1544   26.8164   56.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9994   27.1920   59.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7142   30.4383   54.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9604   30.0544   51.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5138   28.1002   51.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6115   26.8724   55.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  3  0
 20 21  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose2

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-12.192

$$$$
CHEMBL3402762_1_pose3
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   23.3278   33.0192   56.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3441   32.9691   57.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0822   32.5662   58.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7950   32.1963   58.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7547   32.2553   57.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0226   32.6880   56.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2461   33.8191   52.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1536   34.0691   53.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8674   33.8555   54.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6356   33.3478   54.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6910   33.0496   53.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0104   33.2832   52.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6346   34.1251   50.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6677   34.3458   49.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8653   30.4264   46.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5149   31.3705   47.2219 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.1160   31.0306   47.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8243   31.9405   48.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9444   33.4392   48.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3160   33.7429   47.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6147   32.8469   46.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2050   31.2474   47.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3350   31.8702   58.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9801   30.4838   58.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031   30.2855   56.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2107   29.1099   56.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3876   27.9934   57.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8609   28.1755   58.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2176   29.4852   58.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   29.6376   60.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7298   28.8924   54.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1411   27.6618   54.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6677   27.4283   53.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7762   28.4165   52.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3600   29.6468   52.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8220   29.8870   53.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4828   30.6680   51.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5795   31.4787   50.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3689   33.2540   56.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8965   32.5409   59.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5959   31.8577   59.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1937   32.7714   55.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1487   34.4579   52.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2688   33.0420   51.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7134   35.3982   49.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6699   34.1064   50.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2221   29.4651   46.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9697   30.2582   45.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6537   30.8833   45.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3563   31.1939   47.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0890   29.9774   48.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8019   31.7417   49.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5699   31.7183   49.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1661   33.6691   47.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3265   34.7932   47.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0888   33.5444   48.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6282   33.0542   46.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8920   33.0480   45.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   31.9879   59.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6483   32.5307   57.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1312   26.9779   56.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9799   27.2988   59.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0533   26.8729   55.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2070   26.4608   52.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4033   28.2300   51.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2621   30.8638   54.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  3  0
 20 21  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 12 44  1  0
 14 45  1  0
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 20 55  1  0
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 23 59  1  0
 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose3

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.81128

$$$$
CHEMBL3402762_1_pose4
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   23.2820   32.9432   56.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1717   34.1044   53.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6166   33.3368   54.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6791   33.1067   53.9219 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0214   33.3984   52.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6864   34.2882   51.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3469   33.4971   49.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3640   35.1404   45.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5484   34.5847   46.6868 N   0  0  0  0  0  4  0  0  0  0  0  0
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   23.1296   34.0908   49.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5523   35.1363   48.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3538   35.7384   47.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1859   34.1072   46.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2512   31.6957   58.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9150   30.3166   57.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4818   30.1474   56.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5474   29.4245   59.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7761   28.7954   54.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9287   27.7211   54.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4921   27.5234   53.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958   28.3914   52.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7398   29.4651   52.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1666   29.6725   53.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1689   30.3581   51.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5090   31.0695   50.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3090   33.1488   57.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7935   32.3309   59.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4818   31.6158   59.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546   32.7070   55.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1783   34.4841   53.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9506   34.3423   45.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0938   35.9489   48.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1307   31.7845   59.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8268   26.6795   52.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8144   30.5304   53.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
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 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
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 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
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 29 30  2  0
 31 32  2  0
 31 36  1  0
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 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  3  0
 20 21  1  0
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 12 44  1  0
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 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose4

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.63471

$$$$
CHEMBL3402762_1_pose5
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   23.3720   32.9752   56.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose5

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-10.234299999999999

$$$$
CHEMBL3402762_1_pose6
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose6

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-9.2875599999999991

$$$$
CHEMBL3402762_1_pose7
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose7

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-8.9521899999999999

$$$$
CHEMBL3402762_1_pose8
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   22.5988   32.8514   53.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2092   33.3550   54.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4387   34.0104   54.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0888   34.1851   53.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5219   33.6774   52.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3002   32.9962   52.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663   31.2509   53.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1817   32.0001   54.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4486   32.4901   54.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2223   32.2436   53.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8022   31.5433   52.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5311   31.0625   52.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3784   30.7624   53.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5751   30.4937   52.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271   24.7161   51.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4087   26.2103   51.5005 N   0  0  0  0  0  4  0  0  0  0  0  0
   16.7323   26.6051   52.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1713   28.0765   52.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1185   29.0199   52.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7418   28.5571   50.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875   27.0883   50.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2319   26.3667   50.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2398   33.8476   50.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3836   33.5613   49.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8544   32.2684   49.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0397   31.9008   48.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083   32.9001   47.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2060   34.1567   47.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0978   34.5869   48.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5227   35.7427   48.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4573   30.5418   48.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1944   30.3054   49.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6125   29.0413   49.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2813   27.9882   48.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5391   28.2015   47.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1171   29.4731   47.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2370   27.0889   47.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7925   26.2038   46.7179 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7062   33.2295   55.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   34.3906   55.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0479   34.7222   53.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8775   32.5634   51.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5308   32.2039   55.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1644   30.5018   51.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1643   30.7023   51.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6835   31.1370   52.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9235   24.3105   52.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0728   24.6089   50.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8132   24.1644   50.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8369   26.4725   53.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5408   25.9672   53.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3349   28.3713   54.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0938   28.1658   52.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2133   28.9647   52.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9226   29.1908   50.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413   28.6467   50.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1007   26.7907   49.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   26.9616   51.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5951   34.8859   50.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0669   33.1227   50.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0383   32.6293   46.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9245   34.8792   46.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6588   31.1301   49.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6222   28.8747   49.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8212   26.9897   48.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0979   29.6396   47.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  3  0
 20 21  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose8

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-8.8463499999999993

$$$$
CHEMBL3402762_1_pose9
     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   21.9164   32.3822   51.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6616   32.8761   53.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6016   32.3941   53.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7703   31.3989   53.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9804   30.8999   52.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0305   31.4103   51.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4029   33.5422   49.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0133   34.1670   50.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8827   33.8370   51.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1255   32.8256   51.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4343   32.1404   49.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5691   32.5031   49.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5478   34.0007   49.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6338   34.0754   47.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7478   37.9125   44.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6237   36.8117   44.9234 N   0  0  0  0  0  4  0  0  0  0  0  0
   23.7363   35.7677   45.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6296   34.6534   46.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7298   35.1991   47.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5491   36.3047   46.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6668   37.4339   45.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1506   36.3488   44.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0592   29.8217   51.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6028   28.8519   52.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0760   29.0558   53.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7074   28.3139   54.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7806   27.2362   54.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3083   27.0407   53.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6935   27.8832   52.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2349   27.7153   51.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1855   28.5414   56.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2549   27.4582   57.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7110   27.6353   58.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1027   28.8970   58.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0399   29.9880   58.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5961   29.8083   56.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4373   31.3067   58.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7515   32.3559   58.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3125   33.6602   53.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4223   32.8024   54.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9485   31.0050   54.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1673   31.0435   50.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6523   34.9652   51.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8459   31.9591   48.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3154   33.1146   47.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6751   34.2952   47.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2736   38.5085   45.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3757   38.5658   43.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9701   37.4474   43.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1867   36.2514   46.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0170   35.3405   44.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0013   33.9495   46.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1259   34.1589   45.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2314   35.6506   48.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2537   36.7357   47.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0726   35.8412   45.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2901   38.1548   45.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1593   37.9589   46.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1764   30.3114   51.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6373   29.2613   50.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   26.5646   55.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6064   26.2127   53.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9447   26.4575   56.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7618   26.7762   59.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4611   29.0357   59.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5677   30.6664   56.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  3  0
 20 21  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 27 61  1  0
 28 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402762_1_pose9

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-8.8425700000000003

$$$$
CHEMBL3402759_5.7_pose5
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   21.7341   31.9542   57.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7486   31.9282   58.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0259   32.3777   58.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3049   32.8190   57.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3179   32.8209   56.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0210   32.4146   56.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6486   33.1641   54.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6677   33.0366   53.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529   33.4813   52.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1920   34.0547   52.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1335   34.1144   53.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   33.6788   54.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5580   34.5311   51.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   33.8798   49.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9966   34.8663   48.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8377   34.4885   47.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2020   35.2198   47.5715 N   0  0  0  0  0  4  0  0  0  0  0  0
   27.3980   34.2477   47.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3136   36.3116   46.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2739   35.6977   48.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3218   31.5068   58.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3297   29.0040   55.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6638   30.1085   56.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9826   30.1703   57.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0244   29.0941   58.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose5

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-10.57165

$$$$
CHEMBL3402742_23_pose0
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose0

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-9.6638800000000007

$$$$
CHEMBL3402742_23_pose1
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 31 56  1  0
 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose1

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-9.3550599999999999

$$$$
CHEMBL3402742_23_pose2
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose2

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-9.1902600000000003

$$$$
CHEMBL3402742_23_pose3
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose3

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-9.0655699999999992

$$$$
CHEMBL3402742_23_pose4
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose4

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-8.4719700000000007

$$$$
CHEMBL3402742_23_pose5
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose5

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-8.4416100000000007

$$$$
CHEMBL3402742_23_pose6
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose6

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-8.3184799999999992

$$$$
CHEMBL3402742_23_pose7
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 28 55  1  0
 31 56  1  0
 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose7

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-8.2904800000000005

$$$$
CHEMBL3402742_23_pose8
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose8

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-7.96129

$$$$
CHEMBL3402742_23_pose9
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402742_23_pose9

>  <IC50[nM]>  (1) 
23

>  <minimizedAffinity>  (1) 
-7.81778

$$$$
CHEMBL3402759_5.7_pose6
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   19.7633   30.4198   57.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  0
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 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose6

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-10.362640000000001

$$$$
CHEMBL3402754_40_pose0
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9501   30.2741   57.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4561   30.0541   56.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1367   28.8772   56.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8432   27.9727   58.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5906   29.4652   60.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5850   28.6577   54.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0
  1  2  1  0
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 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose0

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-11.989240000000001

$$$$
CHEMBL3402754_40_pose1
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
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 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose1

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-11.951140000000001

$$$$
CHEMBL3402754_40_pose2
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.8999   30.2956   57.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5195   30.4718   56.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4800   27.9947   57.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9090   29.0889   58.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2211   28.9126   59.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6827   29.7000   54.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4473   29.2702   53.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9937   29.4464   51.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5458   33.3151   54.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5739   33.1070   53.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8942   33.3765   52.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7935   27.3067   55.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4100   30.2040   50.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366   30.6855   54.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3614   31.2944   59.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6376   32.3108   58.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2600   33.3040   56.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8392   32.5031   59.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1492   32.4849   55.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3255   34.8620   50.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7873   33.2121   50.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6143   34.5725   50.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0789   34.4237   52.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1329   33.2155   51.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
  1  2  1  0
  1  6  1  0
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  3  8  1  0
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 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose2

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-11.17741

$$$$
CHEMBL3402754_40_pose3
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9205   30.3722   57.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5105   30.5292   56.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0963   29.5416   55.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1166   28.2289   56.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5180   28.0657   57.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9549   29.1738   58.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2935   29.0143   59.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6353   29.7243   54.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4154   30.3407   53.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0343   30.5269   52.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8658   31.1379   52.2864 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8627   30.0916   51.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3701   31.5986   58.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2999   32.8898   56.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9304   33.4763   50.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4562   34.5027   50.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1332   33.1980   51.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0619   34.4848   52.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 25 26  1  0
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 16  1  1  0
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 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose3

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-10.998250000000001

$$$$
CHEMBL3402754_40_pose4
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.6350   30.4399   57.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0613   29.9707   55.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0647   34.7173   52.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose4

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-10.270580000000001

$$$$
CHEMBL3402754_40_pose5
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5173   31.3232   56.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2442   31.7256   55.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8695   33.9719   53.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1379   34.4208   53.5622 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6509   30.1423   56.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   29.0546   53.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1648   30.3188   53.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3174   29.0225   54.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1920   25.5418   51.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7307   25.5051   52.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1907   26.6161   53.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1091   27.7966   52.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6090   27.9222   51.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1544   26.7882   51.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7540   34.3846   57.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4970   33.7108   58.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6140   33.7589   55.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8580   34.0962   51.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315   32.6588   53.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9842   30.0647   57.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3140   29.2705   56.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5189   30.3826   52.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3165   32.4695   53.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8076   32.3614   55.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5774   28.0507   55.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811   23.5529   51.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8127   24.5377   50.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4761   23.8596   50.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851   24.5393   53.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7410   26.8563   50.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 13 15  2  0
  4 30  1  0
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  9 32  1  0
 12 33  1  0
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 18 37  1  0
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 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose5

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-9.7157499999999999

$$$$
CHEMBL3402754_40_pose6
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.1724   30.3990   56.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6074   29.8285   54.9506 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4404   28.5503   54.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156   27.7212   55.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   28.2645   57.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320   29.6968   57.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1154   30.1800   58.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8120   27.9553   53.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0956   26.7472   53.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4892   26.2396   52.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2969   31.8695   56.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6347   33.0872   54.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3454   33.3344   55.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4867   32.6026   57.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7381   32.3653   55.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4231   33.7194   50.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1354   33.2009   50.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2969   33.2480   53.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5653   33.7450   53.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1098   33.9760   51.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8217   26.6276   55.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1163   26.5260   50.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4750   29.5700   52.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8731   32.2574   57.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7579   32.2334   55.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3727   33.7229   55.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3600   33.3074   57.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0510   32.3958   58.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7096   32.4596   53.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0485   34.4103   49.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1174   33.0386   48.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4147   34.6918   48.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5651   32.9778   50.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1310   34.3808   51.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 27 17  1  0
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 17 18  2  0
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 16  1  1  0
  1  2  1  0
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  4  5  2  0
  5  6  1  0
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  8 15  1  0
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 23 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose6

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-9.5838400000000004

$$$$
CHEMBL3402754_40_pose7
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.9755   32.7476   56.6349 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9913   32.7836   55.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0724   32.9830   54.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2864   33.2094   55.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2801   33.1823   56.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0766   32.9308   57.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0903   32.8830   58.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0828   32.9914   53.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2735   32.1403   52.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2844   32.2032   50.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4848   31.3878   50.1805 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1131   33.1139   50.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7316   34.8549   50.3646 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9165   33.8979   52.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6588   32.5176   57.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3474   30.1903   58.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2841   27.4804   54.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5695   34.5691   52.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0622   26.9651   51.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5365   26.7704   50.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4529   25.9923   53.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912   30.0475   52.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 17 18  2  0
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 16  1  1  0
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  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 23 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose7

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-9.2847399999999993

$$$$
CHEMBL3402754_40_pose8
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.5071   32.9964   54.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9301   32.9186   53.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1710   33.0477   52.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6397   28.8325   52.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1781   33.4631   53.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4663   33.6105   56.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7894   33.4937   55.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7260   27.7827   56.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7875   29.3036   57.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3421   31.6450   57.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9039   30.8926   53.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9889   25.2340   51.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9936   26.5353   50.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2890   25.2909   50.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5355   25.3280   53.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   28.4190   50.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose8

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-9.2669800000000002

$$$$
CHEMBL3402754_40_pose9
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2175   31.2630   52.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5105   31.7798   52.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0700   32.4847   53.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2516   32.7469   54.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9950   32.2553   54.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3767   31.4419   53.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2396   30.9783   53.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4577   33.0064   53.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0483   33.3280   52.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3397   33.8496   52.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8798   34.1681   50.9555 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0717   34.0522   53.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5102   33.7325   54.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2128   33.9351   55.6917 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2189   33.2129   54.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7298   30.4890   51.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4792   27.3598   51.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795   26.7352   52.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8321   27.3079   53.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4064   28.5296   53.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0529   29.1720   51.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1078   28.5769   51.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3520   25.3215   48.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325   25.8380   48.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2278   26.9602   49.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816   27.4425   50.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3738   26.7778   50.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554   25.6675   49.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6768   25.2147   49.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6645   33.3589   55.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200   32.4813   55.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4826   33.1656   51.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0905   34.4637   53.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7869   32.9596   55.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5864   30.2633   50.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9705   31.1067   51.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4299   25.7704   52.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1296   26.7928   54.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1409   28.9915   53.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8499   29.0724   50.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169   24.9223   48.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9902   26.1441   47.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7650   24.5234   47.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   27.4744   49.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   24.3225   48.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
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 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402754_40_pose9

>  <IC50[nM]>  (1) 
40

>  <minimizedAffinity>  (1) 
-9.1905800000000006

$$$$
CHEMBL3402759_5.7_pose7
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   19.7147   30.3352   57.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9004   29.3957   58.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7001   28.0423   57.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2729   27.6253   56.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0355   28.5476   55.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3020   29.9040   55.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4443   28.1174   54.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6249   27.0271   54.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   26.7411   53.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1638   27.5196   51.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0424   28.5956   52.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6871   28.9093   53.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5632   27.2990   50.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2365   27.7656   50.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2046   28.7699   49.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2642   28.5636   48.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   29.9216   47.7718 N   0  0  0  0  0  4  0  0  0  0  0  0
   17.5251   30.6940   48.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8111   29.7846   46.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0735   30.4965   47.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9813   31.8140   57.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0761   32.9252   55.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8461   32.5942   56.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4070   32.1743   57.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1868   32.0970   58.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8206   31.6997   59.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5503   32.5278   58.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9746   32.9092   56.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2656   33.1441   51.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4744   33.8350   51.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2171   34.2484   52.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7704   33.9674   54.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5610   33.2866   54.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8208   32.8937   53.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6782   31.5133   51.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4706   32.6757   50.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2072   29.7260   59.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   27.3024   58.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1182   26.5527   56.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1822   30.6429   55.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3325   25.8657   53.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2210   29.2199   51.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818   26.9138   50.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   28.2613   51.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2134   28.7067   48.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4270   29.7497   49.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0751   27.9339   48.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7887   28.0761   47.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1756   30.2933   49.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6168   30.5792   48.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2632   31.7601   48.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8380   29.6380   46.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5126   28.9200   45.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665   30.6982   45.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6262   32.0584   58.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4481   32.3844   56.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2652   32.5446   58.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0228   33.2142   56.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8379   34.0515   50.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1586   34.7980   52.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3729   34.2830   55.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   32.3734   53.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5644   31.3464   52.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6869   31.6537   50.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1711   30.6419   50.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 36 29  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 22  1  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 21  1  0
 24 25  1  0
 21  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 10 11  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 11 12  2  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  9 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
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 21 55  1  0
 21 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose7

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-9.8827700000000007

$$$$
CHEMBL3402748_5300_pose0
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.9305   30.4884   57.8623 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4055   30.2847   56.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0857   29.1108   56.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584   27.9930   57.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8966   28.1805   58.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   29.4956   58.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7266   29.6610   59.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4490   28.9098   54.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1670   27.6331   54.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850   27.4862   53.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   26.2512   52.6248 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0895   28.6078   52.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3753   29.8800   52.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9854   30.9761   52.1582 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0486   30.0281   54.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2770   31.8786   58.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4489   32.9563   56.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4071   32.8226   57.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0382   32.3838   58.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7094   32.0637   58.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7347   32.2150   57.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1081   32.6746   56.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0145   34.0433   53.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8699   33.5034   52.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1362   33.0527   53.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8662   33.3256   54.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0029   33.9142   54.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3583   33.3945   51.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   32.6036   53.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1214   26.9714   56.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0856   27.3015   58.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4882   26.7391   54.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5524   28.4880   51.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2713   31.0385   54.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957   32.0366   59.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6499   32.5352   57.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4594   33.0669   57.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7946   32.2903   59.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4252   31.6876   59.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3399   32.8171   55.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8256   34.5165   52.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2824   33.1655   51.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5265   34.3486   50.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9005   32.5916   50.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
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 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
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 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose0

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-11.263529999999999

$$$$
CHEMBL3402748_5300_pose1
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.0478   30.4512   58.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5939   30.2778   56.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2533   29.1211   56.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4241   27.9873   57.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8936   28.1444   58.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   29.4409   59.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831   29.5785   60.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6912   28.9554   55.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   29.9927   54.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2406   29.7717   52.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2856   30.7709   51.9481 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7593   28.5196   52.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7305   27.4847   53.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2765   26.2616   53.0583 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1909   27.7017   54.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4308   31.8235   58.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0184   32.9508   56.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1642   33.0571   56.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1065   32.7624   58.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9053   32.3478   58.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473   32.2616   57.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8071   32.5776   56.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5616   33.4130   52.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9301   33.6154   52.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2706   33.4452   53.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090   33.1656   54.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0801   33.1576   53.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9847   33.9206   51.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1961   33.5150   54.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1654   26.9787   57.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0069   27.2543   59.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   30.9908   54.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4027   28.3493   51.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1627   26.8771   55.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5338   31.8780   59.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6440   32.4973   58.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1166   33.3763   56.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0076   32.8569   58.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8690   32.0855   59.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8919   32.5329   56.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9547   33.4582   51.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9344   34.1954   51.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1362   33.0294   50.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6368   34.7549   50.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
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 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
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 12 33  1  0
 15 34  1  0
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 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose1

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-10.72795

$$$$
CHEMBL3402748_5300_pose2
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.4542   32.0448   57.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7762   32.4259   56.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9638   32.8154   55.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9449   32.8900   56.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6309   32.5522   58.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3086   32.0923   58.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0269   31.7871   59.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3217   33.1382   54.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5763   33.6619   54.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9088   33.8655   52.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1333   34.3341   52.4268 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9906   33.5704   51.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369   33.0696   52.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8419   32.7682   51.1166 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4069   32.8571   53.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0506   31.6667   57.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9864   28.4752   55.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700   27.5060   56.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7904   27.8757   58.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224   29.2192   58.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7753   30.1977   57.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2710   29.8185   56.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7451   28.0777   52.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1925   26.9348   53.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5691   26.9557   54.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3295   28.0846   54.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4403   28.7519   53.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2977   25.8183   52.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3356   26.2716   55.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9660   33.2290   56.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4085   32.6292   58.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3045   33.9141   54.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2561   33.7330   50.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4122   32.4620   53.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4103   32.2875   57.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8342   31.8262   58.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0792   26.4443   56.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0176   27.1084   58.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4046   29.5120   59.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0952   30.5838   55.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6233   28.3853   51.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8447   25.2531   53.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5038   26.2638   51.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055   25.1405   51.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
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 12 33  1  0
 15 34  1  0
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 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose2

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-10.619770000000001

$$$$
CHEMBL3402748_5300_pose3
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   18.5976   29.6453   53.9013 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0228   30.3315   55.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2855   29.7339   56.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0572   28.2965   56.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6149   27.6297   55.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3423   28.2910   53.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9373   27.6784   52.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8183   30.4577   57.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9364   31.8583   57.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3541   32.5082   58.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4252   33.8574   58.5719 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6810   31.7739   59.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5897   30.3863   59.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8930   29.6638   60.7583 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1637   29.7363   58.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3044   30.4782   52.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6888   31.5786   51.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6890   30.8967   50.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6098   30.0983   49.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5145   29.9823   50.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5030   30.6271   51.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5980   31.4118   52.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3128   33.9871   51.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2493   33.6775   52.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2787   32.7250   52.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8010   32.5174   51.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4221   33.2892   50.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0425   34.1596   54.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9714   32.2665   53.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2488   27.7389   57.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4557   26.5437   55.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6964   32.4487   56.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0106   32.2899   60.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0962   28.6384   58.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0005   31.4779   53.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5037   29.9803   52.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5501   30.9942   49.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6226   29.5607   48.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6493   29.3759   50.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6039   31.9048   53.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0098   34.7155   51.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5242   33.8446   54.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0514   33.7218   54.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1185   35.2568   54.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
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 12 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose3

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.5555599999999998

$$$$
CHEMBL3402748_5300_pose4
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.5150   31.1884   56.8341 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024   31.6407   55.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9376   32.7078   55.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   33.4525   56.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2756   33.0367   58.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4701   31.8292   58.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417   31.4553   59.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7337   33.1367   54.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0409   33.6421   54.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7908   33.9477   53.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0588   34.3967   53.6466 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2453   33.7748   52.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9472   33.2943   52.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116   33.1110   50.8843 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2002   32.9800   53.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938   29.9825   56.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4588   28.9670   53.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1774   30.2234   53.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7065   31.3827   53.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5313   31.2970   54.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8027   30.0634   55.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2527   28.9046   54.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6286   25.6737   52.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8969   26.3776   51.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1355   27.6914   51.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9757   27.7183   53.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2614   26.4978   53.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0078   25.9446   50.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7631   28.4865   51.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5605   34.3753   57.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3277   33.6376   58.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4774   33.7984   55.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8395   34.0176   51.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1739   32.6022   53.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549   29.8482   57.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3796   29.1341   56.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5327   30.2923   52.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4735   32.3636   53.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9735   32.2116   55.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4453   27.9311   55.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6781   24.5763   52.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0814   25.4934   50.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7602   26.8230   49.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5467   25.2081   49.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose4

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.4985599999999994

$$$$
CHEMBL3402748_5300_pose5
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   18.6276   29.7685   53.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0094   30.4022   55.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577   29.7518   56.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0607   28.3107   56.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6602   27.6935   54.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4041   28.4149   53.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0372   27.8473   52.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7452   30.4230   57.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0977   29.7104   58.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6388   30.3670   59.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0064   29.6599   60.7180 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8196   31.7474   59.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4598   32.4741   58.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6421   33.8132   58.4371 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9276   31.8181   57.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3451   30.6562   52.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7606   31.6861   51.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7112   31.0899   50.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5892   30.3714   49.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5008   30.2509   50.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5372   30.8101   51.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6743   31.5139   52.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5917   33.8382   51.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3491   33.6742   52.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2779   32.8334   52.9901 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9221   32.5447   51.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7125   33.1621   50.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0502   34.2005   54.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8334   32.4941   53.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2417   27.7088   56.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5234   26.6021   54.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9448   28.6217   58.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2459   32.2619   60.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6447   32.4021   56.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728   31.6491   53.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5248   30.2038   52.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5672   31.1915   49.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629   29.9003   48.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6028   29.7091   50.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7174   31.9381   53.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4059   34.4485   51.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5352   33.8139   55.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0973   33.8635   54.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0189   35.3000   54.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
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 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose5

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.3994099999999996

$$$$
CHEMBL3402748_5300_pose6
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   22.0558   32.2848   52.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9337   32.2467   53.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7368   32.8862   54.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227   33.6115   53.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9655   33.6267   52.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0543   32.9317   51.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1901   32.9473   50.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5508   32.9106   55.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2817   32.9875   56.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1412   32.9149   57.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9102   32.9526   58.4949 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2635   32.7847   58.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5299   32.7261   58.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6257   32.5876   58.9600 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6708   32.7894   56.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865   31.4708   51.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0015   30.0975   54.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7047   30.2422   53.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042   30.7685   52.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5985   31.1453   51.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8944   31.0374   52.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0883   30.5264   53.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3328   27.9541   57.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8064   29.1172   57.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7192   30.0635   56.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2175   29.4345   55.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9960   28.1597   56.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3082   29.4568   59.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9770   31.0351   56.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5445   34.1604   54.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8052   34.1879   52.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3886   33.1064   55.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1489   32.7283   59.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6768   32.7437   56.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5976   30.5711   51.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6994   32.0911   50.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8390   29.9368   54.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4839   30.8862   52.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4394   31.5321   50.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1069   30.4600   54.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2474   26.9878   57.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6381   29.0033   60.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3259   29.0610   59.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3191   30.5487   59.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose6

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.1821300000000008

$$$$
CHEMBL3402748_5300_pose7
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.2861   31.1414   52.8262 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5256   31.7129   52.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1764   32.4454   53.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5132   32.6915   54.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2973   32.1664   54.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5752   31.3256   53.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4655   30.8506   54.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5322   32.9802   53.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0063   33.1763   51.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2490   33.7667   51.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6709   33.9813   50.2907 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0505   34.1538   52.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6092   33.9515   53.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3738   34.3345   54.9775 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3638   33.3701   54.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6633   30.3702   51.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3584   31.8654   50.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8181   32.6840   49.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1744   32.7483   49.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0838   31.9865   49.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6551   31.1875   50.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2942   31.1421   51.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930   31.8406   50.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987   31.0813   51.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3531   31.0172   51.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8924   31.7182   50.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9460   32.2040   49.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432   30.4253   52.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8577   30.5433   52.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0122   33.3193   55.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8382   32.3855   55.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3895   32.8602   50.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0303   34.6185   52.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0244   33.2130   55.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1451   29.5033   52.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4642   30.0632   51.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   33.2803   48.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264   33.3992   48.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1515   32.0150   49.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531   30.5309   52.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041   32.1069   50.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3787   30.6556   53.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259   30.8163   52.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   29.3354   52.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
 24 28  1  0
 24 25  1  0
 25 29  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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  4 30  1  0
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 12 33  1  0
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 19 38  1  0
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 22 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose7

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.1168600000000009

$$$$
CHEMBL3402748_5300_pose8
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
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   20.2464   30.4167   53.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8059   31.3325   53.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8197   31.2070   52.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   31.5067   50.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   30.1057   56.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4227   28.7789   56.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7515   33.6417   49.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8809   34.4897   48.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0477   28.0138   56.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545   29.0956   59.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1340   32.1090   56.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7952   30.5280   50.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7210   29.6993   52.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5474   34.8154   52.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4069   33.9470   54.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9015   31.9731   53.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5205   31.8446   49.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7613   35.2658   46.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2220   34.2085   48.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6484   33.3172   47.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6703   35.1134   47.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
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 16  1  1  0
  1  2  1  0
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  3  8  1  0
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 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose8

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.0933399999999995

$$$$
CHEMBL3402748_5300_pose9
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
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   18.4918   29.4901   53.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0830   27.8215   50.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1916   30.9884   55.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0472   34.5885   51.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4830   34.9079   54.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 23 27  1  0
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 28 42  1  0
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 28 44  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402748_5300_pose9

>  <IC50[nM]>  (1) 
5300

>  <minimizedAffinity>  (1) 
-9.0413300000000003

$$$$
CHEMBL3402759_5.7_pose8
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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   18.6360   32.6810   48.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145   34.9275   49.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   36.1471   48.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1956   34.8688   48.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1421   33.1033   56.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7535   34.0372   50.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1206   34.8112   52.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4038   34.3051   55.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8687   32.3495   53.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5464   31.3051   52.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6474   31.5678   50.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1578   30.5955   50.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 36 29  1  0
 29 30  2  0
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 33 22  1  0
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 21  1  1  0
  1  2  2  0
  1  6  1  0
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  3  4  2  0
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 17 20  1  0
 11 12  2  0
 25 26  2  0
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 27 28  2  0
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 31 60  1  0
 32 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose8

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-9.4480599999999999

$$$$
CHEMBL3402741_400_pose0
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   23.0022   32.9538   55.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0811   32.8994   56.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8871   32.4495   58.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6172   32.0554   58.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5348   32.1003   57.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7349   32.5488   56.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3758   33.9294   54.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1158   33.3315   54.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2990   34.9862   48.1129 N   0  0  0  0  0  4  0  0  0  0  0  0
   25.7079   35.7318   48.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5001   30.0432   56.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   28.9078   56.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0871   27.6053   56.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6129   29.5993   59.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9182   28.8102   54.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5995   29.6278   53.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3581   29.5318   52.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4237   28.6097   51.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7281   27.7853   52.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9857   27.8920   54.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1404   28.4705   50.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018   29.5741   49.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   26.8956   52.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1909   25.9347   53.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0831   33.2130   56.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7364   32.4051   58.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4680   31.7074   59.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8851   32.5836   55.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5737   33.2143   51.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7164   32.9358   48.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7704   29.2299   49.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3654   26.2027   54.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1094   25.9195   52.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6148   24.9396   52.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
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 19 20  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  7  1  0
  7  8  2  0
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  9  1  1  0
  9 10  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
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 33 34  2  0
 37 38  1  0
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 36 66  1  0
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 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose0

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.4826800000000002

$$$$
CHEMBL3402741_400_pose1
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   23.0678   32.9582   56.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1344   32.9681   56.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9297   32.5784   58.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8020   32.5505   56.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4039   34.0463   54.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1940   33.2722   54.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3606   33.1510   54.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9825   33.7065   52.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6444   33.8662   50.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5343   33.8418   47.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2257   31.1721   48.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2201   29.0392   56.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3034   30.5937   54.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose1

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.3520599999999998

$$$$
CHEMBL3402741_400_pose2
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose2

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.9386399999999995

$$$$
CHEMBL3402741_400_pose3
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose3

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.3131400000000006

$$$$
CHEMBL3402741_400_pose4
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   22.5776   33.1656   53.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3954   33.5320   54.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6926   33.9903   54.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1867   34.0823   52.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3854   33.7251   51.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5298   28.4298   50.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7017   27.9042   48.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9922   27.5291   48.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0109   33.4571   55.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3276   34.2798   54.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2133   34.4382   52.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4476   32.9893   51.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0067   32.3038   54.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1620   28.7741   58.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5260   32.8985   50.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0060   33.0842   46.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6538   27.3368   49.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9091   26.6179   47.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0
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 37 38  1  0
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 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose4

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.2435700000000001

$$$$
CHEMBL3402741_400_pose5
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   22.9623   33.0326   52.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1073   33.5257   52.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2188   33.9196   52.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2006   33.8208   50.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2213   31.9677   52.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0129   32.6378   54.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7203   31.3057   53.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5569   31.0538   56.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5832   29.9422   57.3716 N   0  0  0  0  0  4  0  0  0  0  0  0
   18.7931   30.1311   57.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3643   28.5015   56.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5773   30.7402   59.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2303   34.2419   47.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8825   34.0344   47.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9754   34.7967   47.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2755   36.0792   46.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8923   36.8702   46.9820 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8849   35.4429   47.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0980   35.6370   47.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5492   34.4479   47.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1815   33.1624   48.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8446   32.8295   48.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8318   33.7784   48.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1801   35.0698   47.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5367   35.3921   47.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4857   33.5047   48.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9685   33.3779   49.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1476   35.9679   47.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2683   36.9609   46.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1270   33.6013   53.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1115   34.3089   52.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0599   32.5649   50.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1543   34.1030   49.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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 11  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  9 10  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
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 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose5

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-7.9111200000000004

$$$$
CHEMBL3402741_400_pose6
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   22.9930   33.0617   51.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   33.8155   52.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2017   33.9451   51.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1836   33.3213   50.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5831   33.3328   54.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3919   33.7781   54.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8300   32.9293   52.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0479   32.4911   52.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2784   33.1467   54.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9278   31.4959   55.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5623   30.2593   56.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4022   30.5910   57.2986 N   0  0  0  0  0  4  0  0  0  0  0  0
   21.3771   30.5238   57.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5973   32.6821   58.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8094   28.1653   57.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0625   31.8707   48.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2442   30.6427   48.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0371   30.7454   49.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3567   28.3862   48.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5473   28.1996   47.2820 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6463   29.6341   47.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6738   29.6769   46.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8775   30.1040   49.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2744   31.3623   49.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0606   31.6356   50.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117   30.6525   51.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0024   29.3876   51.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2286   29.1255   50.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2046   30.8669   51.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0824   31.3110   51.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3268   28.4541   52.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8642   28.0556   53.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1338   34.3055   53.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0756   34.5400   51.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0472   33.4211   49.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1086   31.8586   50.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8754   31.2788   55.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2171   29.7749   55.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1694   29.4384   58.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6062   27.4827   58.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9036   28.2703   57.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252   27.7578   57.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6574   32.5673   47.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0977   31.5778   48.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7669   32.1456   49.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6052   32.6312   50.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6872   28.1310   50.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833   31.6272   51.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3783   32.1598   50.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7173   30.4896   50.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2672   28.4983   54.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8353   26.9589   53.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9052   28.4018   53.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 15  1  0
 15 19  1  0
 15 14  1  0
 15 16  1  0
 19 20  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  9 10  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
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 25 26  1  0
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 27 28  2  0
 29 30  2  0
 29 34  1  0
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 31 32  2  0
 32 35  1  0
 32 33  1  0
 35 36  1  0
 33 37  1  0
 33 34  2  0
 37 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
 12 43  1  0
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 17 49  1  0
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 31 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose6

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-7.8088100000000003

$$$$
CHEMBL3402741_400_pose7
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   22.5292   32.8191   52.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3883   33.4988   53.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1269   30.1511   52.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6517   33.0496   53.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4914   31.1215   53.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2319   32.0032   54.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6175   31.9956   56.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3592   31.0661   57.5455 N   0  0  0  0  0  4  0  0  0  0  0  0
   22.0505   30.5615   56.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5527   32.1954   58.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1610   31.7967   58.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4208   30.0235   59.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050   32.8400   49.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9936   33.7840   48.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6301   33.7506   48.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8849   34.4807   47.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4303   35.5065   46.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1034   36.1624   46.8910 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8345   34.7967   47.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0454   34.8766   48.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4131   34.3481   47.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5802   35.4009   47.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1951   35.2799   47.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6002   34.0956   47.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4178   33.0318   48.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8169   33.1682   48.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2291   33.9180   47.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5119   34.5300   48.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855   31.8877   48.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591   31.4779   49.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0859   33.6622   54.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2901   34.5025   53.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9914   34.1232   51.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2610   32.0948   50.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1783   32.3181   54.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8793   32.8887   54.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8400   30.2511   55.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1602   32.8193   57.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3605   32.3562   55.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2226   32.3873   58.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2759   31.1270   59.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8065   28.9988   57.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2053   30.7091   60.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6988   32.9409   49.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2703   31.8293   49.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4550   35.0239   45.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5603   36.1200   46.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4560   32.3303   48.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   34.1840   49.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   35.6230   48.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4487   34.2566   48.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6195   32.2795   50.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3689   30.5685   50.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0229   31.2692   50.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 15  1  0
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 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  9 10  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
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 29 30  2  0
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 32 35  1  0
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 35 36  1  0
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 33 34  2  0
 37 38  1  0
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 36 66  1  0
 36 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose7

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-7.6029999999999998

$$$$
CHEMBL3402741_400_pose8
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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   19.3254   28.0909   56.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2129   31.7818   57.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6065   33.2631   48.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8307   34.2472   47.9502 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4767   34.0769   47.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6061   34.8098   47.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9652   36.0038   46.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5901   36.7859   46.8004 S   0  0  0  0  0  0  0  0  0  0  0  0
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 38 70  1  0
 38 71  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose8

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-7.32918

$$$$
CHEMBL3402741_400_pose9
     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402741_400_pose9

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-7.2635100000000001

$$$$
CHEMBL3402759_5.7_pose9
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  17   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402759_5.7_pose9

>  <IC50[nM]>  (1) 
5.7000000000000002

>  <minimizedAffinity>  (1) 
-9.30518

$$$$
CHEMBL3402763_90_pose0
     RDKit          3D

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M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose0

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-9.2193299999999994

$$$$
CHEMBL3402763_90_pose1
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose1

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-9.0914800000000007

$$$$
CHEMBL3402763_90_pose2
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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 25 58  1  0
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 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose2

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-9.0557700000000008

$$$$
CHEMBL3402763_90_pose3
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   23.0961   32.9858   55.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose3

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.8334299999999999

$$$$
CHEMBL3402763_90_pose4
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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   24.1610   33.9407   51.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4200   33.8967   49.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6583   31.0517   50.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939   32.7984   56.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5385   31.7012   58.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9126   32.2261   56.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4325   33.9735   56.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3933   33.9585   54.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0527   34.5561   52.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1894   33.2720   51.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5111   32.6949   53.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 15  1  0
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 11  7  1  0
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  9 10  1  0
  1  2  2  0
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  4  5  1  0
  5 21  1  0
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 29 35  1  0
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 31 32  2  0
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  2 36  1  0
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 25 58  1  0
 25 59  1  0
 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose4

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.7548300000000001

$$$$
CHEMBL3402763_90_pose5
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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 25 58  1  0
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 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose5

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.5172399999999993

$$$$
CHEMBL3402763_90_pose6
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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 25 58  1  0
 25 59  1  0
 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose6

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.4691500000000008

$$$$
CHEMBL3402763_90_pose7
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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 25 58  1  0
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 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose7

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.2289399999999997

$$$$
CHEMBL3402763_90_pose8
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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 31 61  1  0
 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose8

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.17624

$$$$
CHEMBL3402763_90_pose9
     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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   20.0661   29.0762   59.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8864   33.5998   47.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7430   35.1905   48.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0152   31.7596   46.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4887   27.6079   46.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6874   30.0730   47.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 15  1  0
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 11  7  1  0
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 34 62  1  0
 35 63  1  0
M  CHG  1  15   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402763_90_pose9

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-7.9259599999999999

$$$$
CHEMBL3402753_200_pose2
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2814   30.1727   56.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7700   29.6951   55.4559 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6438   28.4309   55.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1315   27.5191   56.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6494   27.9727   57.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7421   29.3865   57.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1647   29.7870   58.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0323   27.9251   53.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2332   28.6274   52.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6253   28.2129   51.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8300   28.9125   50.4219 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8007   27.0924   51.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3322   31.6380   56.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2934   32.5592   55.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2615   33.8126   51.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4824   33.0219   52.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0775   26.4348   56.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0138   27.2427   58.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8802   29.5170   52.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3152   26.7684   50.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0440   26.2128   54.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9117   31.9026   57.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7546   32.0672   55.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3038   33.7677   56.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3289   33.1848   58.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0738   32.1364   58.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6875   32.4303   54.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6867   34.7119   50.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9530   33.1869   49.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9944   34.7061   49.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0813   34.4307   52.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1901   33.9295   54.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3406   33.1226   50.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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  3  4  1  0
  3  8  1  0
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  5  6  1  0
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  8 15  1  0
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 25 44  1  0
 26 45  1  0
 29 46  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose2

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-10.10534

$$$$
CHEMBL3402747_3400_pose0
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   19.4285   30.1488   56.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3530   27.8809   57.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8562   28.1268   58.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1871   29.4656   58.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6098   32.0987   58.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
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 17 22  1  0
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 16  1  1  0
  1  2  1  0
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  3  4  1  0
  3  8  1  0
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 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose0

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-11.172029999999999

$$$$
CHEMBL3402764_90_pose0
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   19.1007   28.1429   56.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4244   27.3886   57.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7862   30.1708   57.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose0

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-11.47006

$$$$
CHEMBL3402764_90_pose1
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose1

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-10.338649999999999

$$$$
CHEMBL3402764_90_pose2
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose2

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-10.17817

$$$$
CHEMBL3402764_90_pose3
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   18.7109   29.5891   54.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8097   28.3248   55.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3015   28.2117   56.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6868   29.3491   57.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6026   30.6122   56.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2477   30.7996   53.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6195   31.5959   53.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1354   29.8129   53.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4530   29.1931   52.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1731   30.7487   51.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9468   30.9895   51.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858   29.7213   51.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9167   28.4760   50.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609   26.0714   50.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4206   27.2302   51.5130 N   0  0  0  0  0  4  0  0  0  0  0  0
   16.4777   26.7478   52.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6142   27.5354   52.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0645   31.8521   57.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4969   32.1670   57.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8885   32.5489   56.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1049   32.8874   55.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0592   32.8514   56.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6898   32.4859   58.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3262   32.1058   58.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0075   31.7708   59.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5294   33.2942   54.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6983   33.1067   53.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1537   31.2592   50.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100   31.8149   51.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2669   29.8195   50.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867   29.6034   52.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6258   25.2267   51.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1082   26.9164   53.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664   25.6744   52.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4121   27.3086   52.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   32.7135   57.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9119   31.6403   58.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1066   33.1283   56.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4503   32.4755   58.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7077   32.6466   53.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4545   33.3515   51.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2036   34.7152   52.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4617   34.0208   55.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 14  1  0
 16 18  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  9 10  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 19  1  0
  5  6  2  0
 19 20  1  0
 20 21  1  0
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 21 22  2  0
 22 23  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 27 28  2  0
 27 33  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
  2 34  1  0
  3 35  1  0
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 12 38  1  0
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 19 51  1  0
 23 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose3

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-10.114940000000001

$$$$
CHEMBL3402764_90_pose4
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   18.4322   29.2859   54.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7596   28.1104   55.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7024   28.4729   53.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5546   29.9777   51.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1344   28.7130   49.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0790   29.0834   50.3561 N   0  0  0  0  0  4  0  0  0  0  0  0
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   21.3368   32.2521   57.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7654   32.6073   55.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9931   32.9245   55.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9194   32.8936   56.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5142   32.5538   57.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1375   32.1980   58.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861   31.8863   59.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0859   33.5196   51.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8140   34.3789   50.3748 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2078   34.1719   52.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7534   33.8114   53.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4802   27.1299   55.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5778   31.4477   54.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4753   28.0355   51.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8353   29.9760   49.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6790   28.3896   49.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8910   30.8932   50.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2001   30.2948   48.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0601   28.3881   49.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6240   30.7732   51.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3312   32.7452   56.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9750   33.1530   56.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4293   33.4066   50.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0
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 23 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose4

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-9.4605099999999993

$$$$
CHEMBL3402764_90_pose5
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   18.9120   28.9048   55.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7282   27.5422   56.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736   26.9981   57.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9929   27.8020   58.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1914   29.1568   57.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4525   30.8778   54.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5410   25.9572   51.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3902   34.9946   57.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5927   33.4500   56.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose5

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-9.4186800000000002

$$$$
CHEMBL3402764_90_pose6
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 29 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose6

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-9.3924400000000006

$$$$
CHEMBL3402764_90_pose7
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose7

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.9040400000000002

$$$$
CHEMBL3402764_90_pose8
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   23.3254   33.4472   50.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2587   27.3786   55.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6325   27.1046   52.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7426   27.0527   59.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3007   31.2801   58.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6823   30.9825   56.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0
 14 13  1  0
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 11  7  1  0
  7  8  2  0
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 23 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose8

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.8337000000000003

$$$$
CHEMBL3402764_90_pose9
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   18.0776   27.9509   53.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3863   30.6009   54.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4304   29.2837   52.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9378   27.8141   50.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9599   32.3674   55.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5009   33.0457   56.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2249   34.4569   53.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 52  1  0
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 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402764_90_pose9

>  <IC50[nM]>  (1) 
90

>  <minimizedAffinity>  (1) 
-8.6728400000000008

$$$$
CHEMBL3402747_3400_pose1
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   19.4083   30.1912   56.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
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 16  1  1  0
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 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose1

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-11.14578

$$$$
CHEMBL3402751_2100_pose0
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   25.0644   33.9876   51.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8936   33.5853   52.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6028   33.2956   52.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6159   32.9571   53.5604 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0145   33.2086   54.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1020   33.5226   53.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0760   26.9239   56.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9778   27.1287   59.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4568   26.7812   55.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9172   28.7235   51.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6569   31.0882   54.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5553   31.7252   59.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6521   32.3900   58.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0547   33.4591   56.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0252   32.7926   58.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9259   31.9370   59.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8434   32.5524   56.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057   34.2767   52.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3643   33.1410   51.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7806   34.8398   51.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2609   33.2832   51.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 17  1  0
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 17 22  1  0
 18 19  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
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 13 15  2  0
  4 29  1  0
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 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose0

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-10.86187

$$$$
CHEMBL3402751_2100_pose1
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.0653   30.3542   58.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6029   30.1949   56.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2302   29.0477   56.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3772   27.9069   57.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8543   28.0475   58.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2372   29.3375   59.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6394   29.4678   60.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6721   28.8930   55.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771   29.9391   54.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2134   29.7355   52.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2522   30.7471   51.9536 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2293   26.2284   53.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9214   32.2629   58.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7427   32.2006   58.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0371   33.9644   51.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8667   33.5743   52.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5714   33.2957   52.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5880   32.9688   53.5538 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9935   33.2092   54.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0806   33.5121   53.8842 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0932   26.9061   56.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561   27.1529   59.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0514   30.9309   54.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3512   28.3337   51.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1354   26.8117   55.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5453   31.7547   59.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6406   32.3949   58.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0406   33.4598   56.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0186   32.7983   58.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9216   31.9484   59.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8267   32.5598   56.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8841   34.2467   52.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3261   33.1140   51.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7581   34.8181   51.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2245   33.2845   51.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
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 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
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 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose1

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-10.653790000000001

$$$$
CHEMBL3402751_2100_pose2
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.3433   32.0689   57.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7127   32.4476   56.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9148   32.8303   55.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8583   32.9032   56.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5002   32.5686   58.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1643   32.1054   58.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8501   31.7694   59.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3233   33.1652   54.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6086   33.6413   54.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9817   33.8735   52.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9111   32.9623   51.0968 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4200   32.9528   53.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9426   31.6444   57.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2843   29.7845   56.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2062   25.8023   52.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0949   26.9735   53.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5677   29.0554   53.0267 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3890   28.0650   54.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2472   32.6501   59.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3292   33.8331   54.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3697   33.8399   50.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4034   32.5945   53.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3085   32.2405   56.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1418   30.5520   55.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8607   25.3470   53.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3381   26.1440   52.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7690   25.0582   52.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1530   28.1022   51.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 27 17  1  0
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 16  1  1  0
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 23 40  1  0
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 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose2

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-10.192069999999999

$$$$
CHEMBL3402751_2100_pose3
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.5603   29.7539   53.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9945   30.4199   55.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2828   29.8014   56.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9534   27.8035   52.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8121   30.5048   57.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 37  1  0
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 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose3

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-9.8002900000000004

$$$$
CHEMBL3402751_2100_pose4
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.6810   32.5658   56.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7751   32.6594   55.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2198   33.2120   49.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4346   34.5666   53.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6003   32.8574   56.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4737   30.3305   58.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3928   30.9554   54.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1960   25.4050   53.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210   26.0445   52.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1004   25.1890   52.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8228   28.2866   51.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose4

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-9.3435600000000001

$$$$
CHEMBL3402751_2100_pose5
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.4057   30.7505   52.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5340   31.5179   52.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5387   31.6234   51.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4548   30.8413   50.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3794   30.0702   50.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2388   29.9809   51.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   29.3049   50.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7071   32.4969   52.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7230   32.8930   59.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1378   32.0763   57.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0256   33.4868   57.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9594   31.4992   60.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose5

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-9.3351699999999997

$$$$
CHEMBL3402751_2100_pose6
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   17.7633   28.8392   52.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2605   29.1744   53.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2615   28.3444   54.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1413   26.7241   52.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1731   27.6406   51.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7362   27.3336   50.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose6

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-9.1299700000000001

$$$$
CHEMBL3402751_2100_pose7
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.5621   30.8083   56.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0825   31.1475   55.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1867   28.5391   56.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6648   29.5282   57.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0814   29.2190   58.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0342   31.9255   57.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1467   32.9996   56.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5696   33.2340   52.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0484   34.2348   54.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6622   33.2444   54.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0166   32.8182   53.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2269   27.4752   56.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4478   31.4184   49.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0021   30.3669   54.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9289   31.6381   58.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4227   32.8042   57.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1882   33.2986   56.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4978   32.6092   58.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1430   31.9245   59.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1315   32.7587   55.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0763   32.1149   51.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5958   33.6266   50.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6730   32.1891   50.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2602   34.4870   51.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
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 27 17  1  0
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 16  1  1  0
  1  2  1  0
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 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose7

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-9.1122899999999998

$$$$
CHEMBL3402751_2100_pose8
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.8910   29.6486   57.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3714   29.2964   56.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8899   28.1186   55.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5056   27.4729   58.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0114   28.8022   58.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4633   29.1038   59.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3016   29.3606   53.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4135   30.9976   57.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7007   31.5608   58.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5517   31.6973   56.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9015   34.3555   50.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7862   33.0205   50.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2002   34.7185   50.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2238   34.5745   53.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose8

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-9.0941600000000005

$$$$
CHEMBL3402751_2100_pose9
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   22.2209   32.6320   54.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9468   32.4819   53.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9335   33.0010   52.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0756   33.5840   52.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   33.7190   54.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5690   32.3830   54.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1863   27.2463   54.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402751_2100_pose9

>  <IC50[nM]>  (1) 
2100

>  <minimizedAffinity>  (1) 
-8.9357900000000008

$$$$
CHEMBL3402747_3400_pose2
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   18.9122   31.2185   55.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose2

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-10.36552

$$$$
CHEMBL3402756_2.7_pose0
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3260   32.9515   56.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3406   32.9276   57.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0800   32.5316   58.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7959   32.1430   58.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7573   32.1808   57.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0247   32.6009   56.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1898   33.9077   52.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9264   33.4307   52.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6287   33.1072   53.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6162   33.2859   54.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8497   33.7845   54.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1109   34.0891   53.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6271   34.1244   50.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7541   33.9358   49.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2954   34.6859   48.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5163   34.0258   47.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9732   34.4577   47.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5943   35.0936   47.6312 N   0  0  0  0  0  4  0  0  0  0  0  0
   26.1908   36.0459   46.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6917   35.6580   48.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3394   31.7897   58.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0014   30.4020   58.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4833   30.2161   56.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1336   29.0521   56.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684   27.9233   57.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8967   28.0940   58.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2457   29.4019   58.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6918   29.5556   60.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5139   28.8697   54.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1831   30.0002   54.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5334   29.8730   52.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2120   30.9812   52.2373 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2024   28.6103   52.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5293   27.4767   53.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1906   26.2518   52.7429 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867   27.6041   54.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3613   33.2272   56.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8893   32.5265   59.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5984   31.8037   59.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1988   32.6601   55.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1487   33.3141   51.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0998   34.5003   53.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7561   34.3222   50.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6854   32.8628   49.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5854   35.6974   48.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4900   34.6845   47.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1997   33.5415   47.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9413   33.2769   48.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4695   34.2288   48.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8403   33.5300   46.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5925   35.1611   46.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7944   36.9814   46.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0724   36.2674   45.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4185   35.5666   45.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   31.9012   59.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6474   32.4504   57.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101   26.9091   56.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0689   27.2081   59.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4425   31.0023   54.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6834   28.5075   51.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4523   26.7015   54.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
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 15 46  1  0
 16 47  1  0
 16 48  1  0
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 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose0

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-11.985900000000001

$$$$
CHEMBL3402756_2.7_pose1
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3163   32.9594   56.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3252   32.9347   57.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0584   32.5319   58.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7735   32.1371   58.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7403   32.1754   57.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0138   32.6023   56.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1094   33.9105   52.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0901   34.0654   53.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8552   33.7759   54.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6136   33.3014   54.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6235   33.0796   53.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8919   33.3848   52.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2060   34.3084   50.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0900   33.6498   50.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5386   33.7324   48.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4522   34.8061   48.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0314   34.7068   47.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0457   34.1884   48.5946 N   0  0  0  0  0  4  0  0  0  0  0  0
   22.0575   32.6430   48.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   34.5024   49.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3214   31.7775   58.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9889   30.3918   57.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4663   30.2163   56.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1205   29.0551   56.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3648   27.9186   57.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8975   28.0795   58.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2421   29.3837   58.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6923   29.5282   60.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4960   28.8830   54.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1461   30.0197   54.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4915   29.9009   52.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1516   31.0145   52.2501 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1747   28.6408   52.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5207   27.5014   53.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1958   26.2786   52.6895 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830   27.6205   54.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3464   33.2392   56.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8634   32.5263   59.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5712   31.7925   59.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1920   32.6618   55.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0847   34.4342   52.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1095   33.2088   51.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1871   32.5944   50.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0764   34.1352   50.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1074   32.7539   48.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3835   34.0157   47.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5286   35.2082   47.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5998   35.6132   49.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1673   35.1484   48.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5108   35.4704   46.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6933   33.8710   46.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0601   32.2965   49.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1623   32.2595   48.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9585   32.2732   48.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182   31.8803   59.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6304   32.4406   57.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101   26.9066   56.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0769   27.1881   58.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3942   31.0199   54.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6519   28.5445   51.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4637   26.7137   54.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose1

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-11.9391

$$$$
CHEMBL3402756_2.7_pose2
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3180   32.9362   56.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3228   32.8984   57.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   32.4876   58.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596   32.0978   58.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7304   32.1490   57.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0118   32.5839   56.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2244   33.9379   52.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9546   33.4643   52.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6432   33.1264   53.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6234   33.2870   54.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8625   33.7810   54.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1373   34.1002   53.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6748   34.1681   50.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238   33.7297   49.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4507   32.3725   49.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7593   31.8183   48.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851   29.4770   47.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0672   30.3077   47.9759 N   0  0  0  0  0  4  0  0  0  0  0  0
   25.1079   30.0097   46.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4687   30.0040   48.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3076   31.7566   58.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9768   30.3676   57.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4555   30.1814   56.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1113   29.0162   56.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3559   27.8870   57.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8874   28.0582   58.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2302   29.3670   58.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6793   29.5210   60.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4881   28.8329   54.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   29.9631   54.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4915   29.8344   52.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1580   30.9422   52.2268 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1696   28.5706   52.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5091   27.4374   53.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1793   26.2111   52.7166 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1700   27.5663   54.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3469   33.1988   56.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8500   32.4717   59.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5511   31.7469   59.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1933   32.6537   55.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1832   33.3626   51.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1311   34.5081   53.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0188   34.4628   49.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8661   33.6316   50.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3096   31.6474   50.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5074   32.5239   49.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1285   32.3586   47.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6721   31.9556   48.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3566   29.1994   48.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   30.0735   47.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0308   28.5660   47.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0664   29.7352   47.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7517   29.1775   46.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2462   30.9043   46.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1949   31.8702   59.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6222   32.4151   57.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1025   26.8720   56.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0672   27.1720   58.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3971   30.9662   54.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6479   28.4665   51.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4456   26.6641   54.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
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 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
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 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
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 27 28  2  0
 29 30  2  0
 29 36  1  0
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 31 32  1  0
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 34 36  2  0
  2 37  1  0
  3 38  1  0
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 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose2

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-11.721019999999999

$$$$
CHEMBL3402756_2.7_pose3
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   19.0265   28.6136   55.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3083   27.6337   56.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8039   27.9767   58.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0201   29.3124   58.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7779   30.3107   57.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3040   29.9542   56.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2918   27.6639   52.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1699   26.8019   53.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7275   27.0812   54.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4054   28.2619   54.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5318   29.1721   53.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9696   28.8571   52.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8885   27.4037   50.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6018   27.7945   50.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6814   26.5725   50.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8166   25.7148   49.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999   23.3603   48.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6126   24.2169   49.3820 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.7460   23.6311   50.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7584   24.1601   49.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0475   31.7747   57.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4503   32.1656   57.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806   32.5227   56.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780   32.8784   55.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9613   32.9478   56.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6397   32.6318   58.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3114   32.1871   58.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0337   31.8644   59.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3418   33.1838   54.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4070   32.9460   53.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360   33.1498   52.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8202   32.8934   51.1572 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0081   33.5989   51.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9461   33.8513   52.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1874   34.2703   52.4438 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6139   33.6542   54.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1347   26.5745   56.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0238   27.1915   58.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3844   29.5830   59.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1427   30.7394   55.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6031   25.8667   53.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0522   29.5795   51.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6812   28.2318   49.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1847   28.5396   51.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412   26.9238   50.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9757   25.9285   51.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8194   25.8567   48.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0508   26.0258   48.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1443   22.3311   48.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5802   23.7861   47.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3236   23.3532   47.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4947   23.7610   51.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8625   22.5598   50.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6873   24.1556   50.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4022   32.4029   57.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8341   31.9143   58.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9887   33.2645   56.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4140   32.7147   59.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3983   32.5928   53.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2726   33.7544   50.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3579   33.8700   54.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0
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 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
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 25 26  2  0
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 29 30  2  0
 29 36  1  0
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 31 32  1  0
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 34 35  1  0
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  2 37  1  0
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 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose3

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-10.60657

$$$$
CHEMBL3402756_2.7_pose4
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3003   32.9858   56.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   32.9265   57.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8743   32.4966   58.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5636   32.1089   58.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5996   32.1811   57.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9690   32.6349   56.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3883   34.0203   52.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2902   34.1626   53.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9597   33.8461   54.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7018   33.3574   54.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7845   33.1465   53.7141 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1468   33.4784   52.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5806   34.4443   50.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8655   33.8478   49.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7511   34.8408   48.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108   34.7815   47.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7821   33.3124   45.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9140   33.4133   46.8700 N   0  0  0  0  0  4  0  0  0  0  0  0
   26.2787   33.0653   46.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7268   32.7121   47.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1524   31.7910   57.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   30.6753   57.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2264   31.0219   55.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7764   30.1459   54.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8294   28.7557   55.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2984   28.4119   56.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591   29.3945   57.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1504   29.0789   58.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2217   30.5269   53.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8302   30.4772   53.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2771   30.7556   52.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9362   30.6803   52.0335 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1052   31.0925   51.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4842   31.1586   51.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2884   31.4685   50.2839 F   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2783   33.2251   56.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6240   32.4640   59.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2857   31.7430   59.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2015   32.7211   55.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3008   34.5438   52.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4248   33.3118   51.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8585   33.5691   50.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4002   32.9489   49.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7151   35.8565   49.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8398   34.5700   48.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8651   34.9131   48.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7811   35.5832   46.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8142   33.2261   46.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7830   34.2142   45.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9424   32.4250   45.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0166   32.8771   47.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4800   27.9677   54.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1676   30.2137   54.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6716   31.3063   50.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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  1  2  2  0
  1  6  1  0
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  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
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  2 37  1  0
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 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose4

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-10.21542

$$$$
CHEMBL3402756_2.7_pose5
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.3094   32.8826   56.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3326   32.9439   57.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1179   32.5338   58.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8728   32.0454   59.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8250   31.9961   58.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0446   32.4308   56.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9619   33.8593   52.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9866   33.9751   53.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7977   33.6767   54.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5572   33.2331   54.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5248   33.0497   54.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7484   33.3626   52.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0155   34.2700   51.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9395   33.6860   50.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2109   32.6964   49.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6870   32.9096   49.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9529   32.9932   47.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3149   33.5119   47.7513 N   0  0  0  0  0  4  0  0  0  0  0  0
   22.3538   35.0571   47.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0172   33.1868   47.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4471   31.4947   58.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9570   30.3894   57.7283 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6235   30.7260   56.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1706   29.8581   55.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0837   28.4833   56.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4329   28.1469   57.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8957   29.1244   58.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1769   28.8186   59.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7466   30.2346   54.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7193   30.5930   53.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3573   31.0232   51.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3166   31.3791   51.0789 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0129   31.1019   51.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0331   30.7421   52.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7268   30.8365   52.2027 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963   30.3041   53.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3231   33.3229   57.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9326   32.5964   59.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7136   31.6958   60.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2092   32.4208   56.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784   34.3196   52.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9310   33.2173   52.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7190   33.1558   50.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4013   34.4750   49.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3926   31.6807   49.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6094   32.8553   48.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3674   33.5983   49.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1806   31.9402   49.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   32.7485   48.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4692   33.7701   46.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1085   32.0914   46.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3634   35.4372   48.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2607   35.3942   47.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4650   35.4394   47.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5040   31.1439   59.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7428   32.3322   58.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7259   27.7010   55.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3639   27.0921   57.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7847   30.5322   53.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7242   31.4477   50.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6148   30.0093   54.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose5

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-10.16408

$$$$
CHEMBL3402756_2.7_pose6
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   21.8366   32.8877   56.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2952   33.9257   57.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376   33.6596   58.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3133   32.3448   59.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8119   31.2877   58.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5494   31.5653   57.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3191   33.6665   53.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8393   33.6262   54.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0590   33.3877   56.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7306   33.1653   55.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1555   33.1419   54.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9613   33.3891   53.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9970   34.0383   52.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3137   34.1744   51.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0521   33.3871   50.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2816   32.1691   49.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2057   30.4418   47.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8967   31.7088   48.2893 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.9229   32.8233   47.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8591   31.4592   48.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5384   29.8430   58.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9158   29.0524   57.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6914   29.7289   56.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428   29.1619   55.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8240   27.7481   55.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0661   27.0813   56.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6367   27.7246   58.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204   27.1215   59.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8376   29.9042   54.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8898   30.4692   53.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6391   31.2354   52.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6723   31.7808   51.8091 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289   31.4509   52.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2722   30.8929   52.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9991   31.1186   52.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5240   30.1193   53.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4722   34.9696   57.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1175   34.4889   59.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7390   32.1376   60.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9163   30.7308   56.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9167   33.7934   55.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5218   33.3699   52.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2743   35.2371   50.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2910   33.7828   51.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0030   33.0300   50.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1873   34.0759   49.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2286   32.4456   49.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3485   31.3457   50.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8655   29.8180   48.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3411   30.7322   47.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9181   29.8722   47.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9460   33.8059   47.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8186   32.7075   46.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0228   32.7497   46.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4921   29.3696   59.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326   29.8653   59.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3761   27.2107   54.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8215   26.0101   56.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9288   30.3025   53.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1279   32.0609   51.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6827   29.6719   54.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose6

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-9.8103800000000003

$$$$
CHEMBL3402756_2.7_pose7
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   19.0124   28.5953   55.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3317   27.6350   56.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8659   28.0040   58.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0841   29.3466   58.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8050   30.3259   57.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2922   29.9434   56.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1606   27.5677   52.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1214   26.7035   53.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7180   27.0079   54.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3507   28.2158   54.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3965   29.1285   53.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   28.7883   52.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7137   27.2886   50.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3967   26.8111   50.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8730   27.3339   49.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4616   28.8194   49.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6022   30.0528   48.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6462   29.6992   49.8232 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.1966   30.9756   50.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1746   29.1384   50.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0761   31.7973   57.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4801   32.1802   57.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8078   32.5326   56.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0059   32.8811   55.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9933   32.9477   56.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6744   32.6362   58.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3452   32.1995   58.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   31.8809   59.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3664   33.1815   54.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4354   32.9238   53.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7625   33.1226   52.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8508   32.8470   51.0444 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0286   33.5863   51.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9626   33.8584   52.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1983   34.2918   52.3234 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6322   33.6663   54.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1570   26.5705   56.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1147   27.2338   58.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4793   29.6377   59.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1013   30.7136   55.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5892   25.7455   53.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8149   29.5120   51.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7428   27.1635   51.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4048   25.7112   50.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9938   26.7358   49.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7036   27.2440   48.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102   28.9579   50.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1770   29.1181   48.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5597   30.4070   49.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7757   29.1594   48.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525   30.8441   48.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565   30.8057   51.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538   31.8131   50.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1596   31.2163   50.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4336   32.4105   57.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8600   31.9639   58.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0216   33.2584   56.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4518   32.7166   58.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4314   32.5588   53.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2916   33.7378   50.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3728   33.8976   54.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose7

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-9.5439500000000006

$$$$
CHEMBL3402756_2.7_pose8
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   21.7689   32.8964   56.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4011   33.9402   57.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7895   33.6840   58.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5407   32.3731   59.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8669   31.3123   58.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4576   31.5815   57.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9045   33.6361   53.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5184   33.4161   53.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8122   33.1663   54.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5115   33.1572   55.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8440   33.4050   55.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5133   33.6432   54.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7221   33.7540   52.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4297   33.0495   50.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8262   34.0096   49.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1119   33.3217   48.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7253   35.1429   47.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7012   33.9314   48.4959 N   0  0  0  0  0  4  0  0  0  0  0  0
   20.6485   32.8956   48.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4077   34.2764   49.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5633   29.8742   58.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9166   29.0977   57.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6832   29.7844   56.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1136   29.2304   55.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7805   27.8195   55.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0310   27.1426   56.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   27.7717   57.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8170   27.1598   59.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7995   29.9841   54.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4554   30.1820   53.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1209   30.8193   52.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8185   30.9770   52.3929 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   31.2751   51.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4621   31.1002   52.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4365   31.5278   51.3956 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   30.4685   53.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5993   34.9806   57.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5039   34.5181   59.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0837   32.1719   60.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6864   30.7462   56.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836   33.4467   52.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5917   33.8528   54.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7109   32.2453   51.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3563   32.6163   50.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6375   34.6317   49.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0593   34.5925   50.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0169   32.2460   48.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7018   33.4745   47.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7438   36.0729   48.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6226   35.0917   46.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8267   35.1275   46.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1806   32.4352   48.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8779   33.3974   47.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1378   32.1170   47.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5077   29.3795   59.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8632   29.9126   59.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3146   27.2927   54.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7747   26.0740   56.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6547   29.8268   54.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638   31.7727   50.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8556   30.3482   53.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose8

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-9.4872999999999994

$$$$
CHEMBL3402756_2.7_pose9
     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   23.2834   33.1377   55.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2860   33.2974   56.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0194   33.1094   57.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7413   32.7488   58.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7139   32.6085   57.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9866   32.8218   56.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0866   33.4186   51.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9557   33.9751   52.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7132   33.9062   53.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5827   33.2462   54.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7135   32.6410   53.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9844   32.7358   51.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1718   33.5598   50.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2564   34.8458   49.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5690   34.8302   48.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0683   34.4805   48.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7412   33.0880   46.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7969   33.1996   47.3755 N   0  0  0  0  0  4  0  0  0  0  0  0
   21.8388   31.9064   48.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8556   33.2880   47.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3016   32.2481   57.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9298   30.8614   57.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3371   30.6721   56.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9507   29.5086   55.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2250   28.3836   56.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8249   28.5573   57.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2163   29.8651   58.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7284   30.0220   59.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2536   29.3234   54.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1325   28.0303   54.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5511   27.8240   52.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4669   26.5697   52.2925 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0755   28.9079   52.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1747   30.1954   52.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7284   31.2491   51.8666 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7504   30.4009   53.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3020   33.5764   56.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8192   33.2461   58.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5398   32.5732   59.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1685   32.7414   55.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8659   34.4854   52.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   32.2493   51.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3137   35.1224   49.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7583   35.5794   50.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0780   34.0869   47.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6399   35.8541   47.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892   35.3156   47.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7674   34.3041   49.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7768   32.9656   46.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4545   32.2175   45.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6653   34.0014   45.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8304   32.1667   49.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9603   31.2870   47.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7556   31.3452   47.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373   32.3769   58.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6057   32.9130   57.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9376   27.3698   56.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0243   27.6740   58.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5038   27.1671   54.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6219   28.7484   51.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8110   31.4203   54.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 33 60  1  0
 36 61  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402756_2.7_pose9

>  <IC50[nM]>  (1) 
2.7000000000000002

>  <minimizedAffinity>  (1) 
-9.4314300000000006

$$$$
CHEMBL3402747_3400_pose3
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   21.4062   32.0279   57.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7262   32.3437   56.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9087   32.7452   55.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   32.8671   56.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5838   32.5935   58.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2662   32.1393   58.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9934   31.8861   59.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2761   33.0739   54.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5538   33.5803   54.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9303   33.8646   52.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1695   34.3494   52.6347 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0369   33.6547   51.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7644   33.1517   52.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8978   32.9401   51.0985 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3880   32.8626   53.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0127   31.6099   57.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205   28.4225   55.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822   27.4470   56.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7766   27.8079   58.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0094   29.1517   58.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7537   30.1409   57.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2801   29.7675   56.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4233   26.2277   52.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3031   27.1953   53.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6865   28.3266   52.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4370   28.9193   53.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4018   28.0349   54.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7213   26.9513   54.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9137   33.1901   56.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3599   32.7197   59.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2656   33.7546   55.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3344   33.8854   50.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3827   32.4638   53.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3482   32.2287   57.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8187   31.7415   58.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0955   26.3871   56.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9832   27.0358   58.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3986   29.4349   59.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1095   30.5374   55.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8628   25.6113   53.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7178   26.7869   51.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0469   25.5784   51.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose3

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.6016100000000009

$$$$
CHEMBL3402760_1_pose0
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.2644   32.9158   56.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2459   32.8832   57.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9513   32.4551   58.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6599   32.0522   58.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6525   32.0937   57.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9579   32.5283   56.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3014   33.9585   52.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1834   34.1248   53.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8661   33.8078   54.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6184   33.3053   54.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6928   33.0873   53.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0468   33.4162   52.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7157   34.4250   51.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5790   33.6369   49.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2965   34.5708   48.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2284   34.2861   47.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7909   34.4179   47.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4695   35.2082   47.5196 N   0  0  0  0  0  4  0  0  0  0  0  0
   26.4000   36.2968   46.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4618   35.6676   48.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2278   31.6924   58.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9170   30.2915   57.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4464   30.0616   56.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688   28.8760   56.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3750   27.7798   57.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8490   27.9936   58.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661   29.3196   58.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043   29.5071   60.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6822   28.6376   54.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0658   29.5188   53.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6318   29.3256   52.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8103   28.2471   52.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4223   27.3526   53.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8588   27.5466   54.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5830   26.2119   52.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9182   25.3070   52.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2707   33.2032   57.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7399   32.4357   59.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4317   31.6996   59.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1603   32.5678   55.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1841   34.5326   53.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3223   33.2508   51.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7446   32.9307   49.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5031   33.0683   49.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4426   35.6116   49.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2611   34.3987   48.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6781   34.4592   46.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5660   33.2409   47.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1667   34.1931   48.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6129   33.4779   46.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5349   35.0195   46.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3367   37.2882   46.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3032   36.2457   45.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5106   36.1313   45.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0964   31.8364   59.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5448   32.3249   57.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1405   26.7530   56.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0004   27.1280   59.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7180   30.3730   54.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9395   30.0274   51.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663   28.0981   51.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5544   26.8376   55.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose0

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.932729999999999

$$$$
CHEMBL3402760_1_pose1
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.2293   32.9104   56.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2299   32.8854   57.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9622   32.4581   58.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6794   32.0486   58.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6537   32.0824   57.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9320   32.5163   56.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1830   33.9500   52.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0985   34.0861   53.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8085   33.7696   54.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5543   33.2992   54.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5963   33.1120   53.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9235   33.4394   52.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5752   34.4130   51.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2828   33.5824   50.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3289   33.1723   48.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3550   34.3051   48.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9979   34.3223   47.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8866   33.8442   48.7530 N   0  0  0  0  0  4  0  0  0  0  0  0
   21.7863   32.3107   48.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5337   34.2797   49.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2387   31.6738   58.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9224   30.2767   57.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4605   30.0575   56.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   28.8762   56.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3722   27.7731   57.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8379   27.9765   58.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1587   29.2977   58.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5891   29.4757   60.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7022   28.6490   54.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1017   29.5321   53.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6768   29.3494   52.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8487   28.2796   52.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4449   27.3833   53.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8722   27.5669   54.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987   26.2516   52.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   25.3536   52.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2481   33.2107   56.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7652   32.4446   59.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4725   31.6968   59.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1199   32.5499   55.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1036   34.4685   53.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1725   33.2985   51.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6455   32.6849   50.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1448   34.1265   49.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7480   32.2965   49.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9350   32.9402   48.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5322   34.6046   47.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5284   35.1533   49.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957   34.8077   47.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5579   35.0409   46.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7068   33.4590   46.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7697   32.0562   49.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8627   31.9508   48.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6552   31.8336   48.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1323   31.8034   59.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5413   32.3127   57.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1341   26.7497   56.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9793   27.1060   59.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7593   30.3795   54.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9969   30.0526   51.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5119   28.1388   51.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5552   26.8567   55.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose1

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.898860000000001

$$$$
CHEMBL3402760_1_pose2
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.2827   32.9414   56.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3121   32.9278   57.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0817   32.5217   58.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8084   32.1225   58.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7551   32.1456   58.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9960   32.5581   56.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1206   33.9153   52.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0669   34.0648   53.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8142   33.7694   54.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5668   33.3069   54.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5805   33.1079   53.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8706   33.4142   52.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4773   34.3576   50.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7751   33.9339   49.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2976   34.7287   48.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5320   34.0647   47.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9833   34.4742   47.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132   35.1172   47.6230 N   0  0  0  0  0  4  0  0  0  0  0  0
   26.1730   36.0277   46.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7245   35.6947   48.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3513   31.7486   58.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9943   30.3693   58.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5361   30.1911   56.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2220   29.0287   56.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3729   27.9014   57.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8347   28.0646   58.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1924   29.3643   59.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   29.5054   60.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7489   28.8448   54.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1157   27.6409   54.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6536   27.4321   53.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8100   28.4219   52.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4289   29.6306   52.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8924   29.8402   53.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5659   30.6715   51.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799   31.4941   50.8039 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3232   33.2451   56.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9067   32.5168   59.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6308   31.7874   59.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1624   32.5832   55.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0657   34.4403   52.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0962   33.2633   51.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6989   34.1211   49.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9323   32.8574   49.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5707   35.7409   48.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5004   34.7607   47.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2280   33.5504   47.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9542   33.3472   48.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4931   34.2349   48.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8350   33.5517   46.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5982   35.1778   46.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7272   36.9497   46.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0478   36.2817   45.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4306   35.4998   45.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2945   31.8438   59.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6425   32.4180   57.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1057   26.8927   56.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437   27.1769   59.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9833   26.8526   55.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1641   26.4825   52.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4473   28.2540   51.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3745   30.7945   54.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose2

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.41277

$$$$
CHEMBL3402760_1_pose3
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.3143   32.9225   56.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2997   32.9009   57.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0078   32.4967   58.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152   32.1073   58.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7042   32.1385   57.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069   32.5492   56.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2654   34.0039   52.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0219   33.4798   52.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7030   33.1178   53.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6649   33.2859   54.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9027   33.8081   54.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1870   34.1613   53.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4912   34.2255   50.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9029   33.1754   50.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1246   33.2931   48.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6950   34.7430   48.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8161   34.8946   47.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9087   35.6080   48.0380 N   0  0  0  0  0  4  0  0  0  0  0  0
   24.4664   36.9876   47.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4587   35.7553   48.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2787   31.7524   58.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9382   30.3658   57.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622   30.1743   56.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1594   29.0047   56.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3429   27.8842   57.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8220   28.0606   58.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1672   29.3684   58.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097   29.5217   60.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6673   28.8068   54.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0460   27.5921   54.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5667   27.3699   53.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6938   28.3568   52.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3003   29.5760   52.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7811   29.7990   53.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4066   30.6135   51.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4899   31.4423   50.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3254   33.2104   56.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7994   32.4855   59.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4889   31.7736   59.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064   32.5808   55.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2641   33.3544   51.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1763   34.5861   53.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6907   32.2039   50.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9833   33.2491   49.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2260   32.6616   48.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   32.9662   47.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2403   35.1702   49.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9707   34.7366   47.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5729   34.2996   47.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   34.2318   46.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3161   35.6440   46.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2513   37.6586   48.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2718   37.4173   46.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5613   36.8689   46.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1667   31.8710   59.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5979   32.4113   57.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0866   26.8698   56.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9555   27.1778   58.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9369   26.8060   55.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868   26.4121   52.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3177   28.1783   51.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2535   30.7614   54.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose3

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.13213

$$$$
CHEMBL3402760_1_pose4
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.2721   32.9268   56.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836   32.8812   57.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0267   32.4423   58.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7440   32.0415   58.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7078   32.0957   57.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9754   32.5411   56.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1902   34.0013   52.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1170   34.1223   53.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8386   33.7946   54.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5847   33.3280   54.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6160   33.1552   53.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9318   33.4936   52.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5722   34.4745   51.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9743   33.9895   49.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6908   32.6960   49.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0616   32.0676   48.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9376   30.7378   48.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4614   30.6781   48.5025 N   0  0  0  0  0  4  0  0  0  0  0  0
   23.7960   29.6489   47.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8939   30.3684   49.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2936   31.6965   58.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9461   30.3189   58.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4894   30.1518   56.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   28.9925   56.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3416   27.8566   57.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8020   28.0091   58.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1507   29.3051   58.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5762   29.4367   60.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118   28.8206   54.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0493   27.6334   54.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5877   27.4363   53.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7740   28.4215   52.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   29.6139   52.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854   29.8117   53.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5909   30.6506   51.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7285   31.4693   50.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3019   33.1995   56.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8382   32.4127   59.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5454   31.6805   59.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1552   32.5907   55.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1217   34.5018   53.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1721   33.3643   51.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0746   34.7414   49.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9058   33.7898   50.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6290   31.9738   50.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7366   32.9461   49.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8360   31.9569   47.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2547   32.7256   47.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7358   30.7457   49.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5307   31.6526   48.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4604   29.8577   48.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1043   28.7007   47.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9068   29.4790   46.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6151   30.0344   46.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2101   31.7865   59.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5972   32.3682   57.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0813   26.8500   56.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9169   27.1152   58.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8933   26.8490   55.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0749   26.4997   52.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117   28.2627   51.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3909   30.7532   54.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose4

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.036239999999999

$$$$
CHEMBL3402760_1_pose5
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.3013   32.9450   56.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1864   32.8800   57.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7602   32.4699   58.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4307   32.1181   58.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5167   32.1931   57.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9542   32.6093   56.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6542   34.0395   52.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4052   33.4569   52.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9597   33.0899   53.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7955   33.3137   54.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0260   33.8952   54.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4396   34.2515   53.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0230   34.2611   50.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0529   34.3835   49.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5540   33.6228   48.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1805   32.1303   48.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4626   29.9344   47.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0846   31.3010   47.6845 N   0  0  0  0  0  4  0  0  0  0  0  0
   25.4397   32.0856   46.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9454   31.1197   48.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0498   31.8482   57.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6260   30.6118   57.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629   30.7769   55.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6797   29.7778   55.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8682   28.4553   55.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4310   28.2868   56.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8667   29.4015   57.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3851   29.2413   58.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0949   29.9594   53.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184   30.7167   53.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3404   30.9131   52.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9273   30.3616   51.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1021   29.6118   51.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825   29.4152   52.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7241   29.0593   50.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2179   28.6140   49.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2402   33.1594   56.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4750   32.4243   59.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0983   31.7795   59.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2301   32.6754   55.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7507   33.2873   51.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4265   34.7233   53.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9101   35.4451   49.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0928   33.9645   50.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6490   33.7134   48.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0751   34.0629   47.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1320   32.0108   48.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3208   31.7687   49.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2154   29.3912   48.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5471   30.0911   46.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1820   29.3469   46.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8790   33.0563   46.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1647   31.5092   45.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5282   32.2498   45.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8948   31.7256   58.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4468   32.6706   57.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5461   27.5712   55.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5640   27.2641   57.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4476   31.1605   54.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4181   31.5055   52.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4679   30.5151   50.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6089   28.8283   52.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
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 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
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 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose5

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-10.616709999999999

$$$$
CHEMBL3402760_1_pose6
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   18.8449   28.6105   55.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1484   27.6711   56.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6558   28.0623   57.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   29.4089   57.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6103   30.3693   56.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1025   29.9659   55.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0353   27.4106   51.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8845   26.6846   52.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4643   27.0461   54.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2247   28.1772   54.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8179   28.5716   51.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7233   28.8411   47.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0405   26.9620   48.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8995   31.8409   57.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3343   32.1662   57.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8454   32.5025   55.8923 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0805   32.8494   55.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9206   32.8712   56.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4269   32.5644   58.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0422   32.1773   58.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5967   31.9061   59.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6134   33.2180   54.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8171   33.9408   54.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3521   34.3025   53.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6991   33.9463   51.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5052   33.2203   51.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9684   32.8568   53.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8411   32.8293   50.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3181   32.5130   49.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9815   26.6022   56.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8815   27.3063   58.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2635   29.7182   58.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9006   30.7241   54.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2655   25.7755   52.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9529   29.1868   50.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1769   25.6684   51.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3743   25.2443   49.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200   27.9403   50.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872   26.4557   50.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873   28.1072   48.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4767   26.3219   48.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6624   25.4984   47.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5675   26.6706   46.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8428   29.3420   48.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6634   28.9115   47.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9161   29.3282   47.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3816   32.4517   56.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5428   32.0536   58.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9819   33.1433   56.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1015   32.6100   58.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3440   34.2248   55.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2928   34.8709   53.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214   34.2354   50.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   32.2820   53.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
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 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
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 16 48  1  0
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 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose6

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-10.105869999999999

$$$$
CHEMBL3402760_1_pose7
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   23.3545   33.0674   55.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2506   32.9939   56.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6907   34.0770   51.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4125   33.5738   52.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9711   33.2348   53.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8415   33.4051   54.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1036   33.9082   54.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5120   34.2386   53.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0447   34.2756   50.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8117   33.2800   49.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6474   34.1052   46.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5732   35.0987   47.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0737   30.8943   55.7411 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4357   28.4740   56.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8925   29.6350   57.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4250   29.5410   58.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0695   29.9546   53.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8392   30.6180   53.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2430   30.7364   52.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647   30.1993   51.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0926   29.5425   51.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6913   29.4242   52.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7492   29.0053   50.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2733   28.5853   49.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3094   33.2440   56.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7303   33.4461   51.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5239   34.6477   52.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9673   32.6451   49.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7061   32.6506   49.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9834   33.2536   47.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4228   34.3362   47.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1523   36.1098   48.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0618   35.0960   49.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3693   37.4089   47.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2977   36.7379   46.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5031   36.6594   46.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7488   34.0360   45.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5221   34.3226   45.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9401   32.0330   58.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5654   27.4767   57.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3403   31.0498   54.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2787   31.2557   52.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3910   30.2911   50.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6593   28.9105   52.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
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 18 20  1  0
 16 15  1  0
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 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
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 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
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 16 48  1  0
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 17 50  1  0
 17 51  1  0
 19 52  1  0
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 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose7

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-9.9331300000000002

$$$$
CHEMBL3402760_1_pose8
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   21.7857   32.8891   56.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3480   33.9375   57.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9251   27.1245   59.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073   29.9237   54.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3660   31.3162   51.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2967   30.6984   52.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9623   30.7647   52.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9020   30.8241   51.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5315   34.9773   57.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3371   32.1309   50.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2020   33.0465   48.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4699   29.3901   59.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8219   29.9403   59.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3257   27.2414   54.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8398   26.0313   56.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8863   30.4866   54.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4895   31.7199   51.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937   31.8644   51.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6745   29.5164   54.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
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 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
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 17 50  1  0
 17 51  1  0
 19 52  1  0
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 19 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose8

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-9.4724000000000004

$$$$
CHEMBL3402760_1_pose9
     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   18.8318   28.8518   55.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0700   27.8306   56.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5713   28.1083   57.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8519   29.4203   57.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6510   30.4590   56.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1488   30.1696   55.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   27.9822   51.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1308   27.0344   52.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7113   27.2901   53.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2170   28.5421   53.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1554   29.5425   52.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5646   29.2497   51.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5200   27.5534   50.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8360   28.4440   49.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5325   28.4220   48.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2136   29.7646   47.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   29.1098   48.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4000   30.0260   48.7152 N   0  0  0  0  0  4  0  0  0  0  0  0
   18.8304   31.5101   48.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0701   29.8020   49.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   31.8908   57.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4463   32.1756   57.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9183   32.5167   55.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1550   32.8310   55.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0406   32.8101   56.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5856   32.4984   58.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1994   32.1478   58.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7896   31.8719   59.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6467   33.2050   54.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8244   33.9652   54.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3206   34.3333   53.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6540   33.9464   51.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4856   33.1830   51.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9879   32.8132   53.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8078   32.7605   50.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2651   32.4208   49.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8557   26.7878   55.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7452   27.2900   58.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2335   29.6402   58.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9988   30.9892   54.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7145   26.0317   52.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4989   30.0361   51.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8650   29.4626   49.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7864   28.1329   49.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831   28.2090   47.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3098   27.6441   48.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4787   30.5759   47.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5960   29.7263   46.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0515   28.7715   49.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2701   28.2372   47.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3566   29.6677   47.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9364   31.8755   49.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7932   31.6054   48.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0680   32.1057   48.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4698   32.5803   56.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7100   32.0241   58.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1048   33.0532   56.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2942   32.5110   58.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3617   34.2737   55.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2413   34.9311   52.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0455   34.2406   50.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0709   32.2091   53.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 18 16  1  0
 18 20  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  1  1  0
 11 12  2  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  3  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
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 16 47  1  0
 16 48  1  0
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 17 51  1  0
 19 52  1  0
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 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
M  CHG  1  18   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402760_1_pose9

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-9.3309899999999999

$$$$
CHEMBL3402747_3400_pose4
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.7281   30.5636   52.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0476   30.2250   53.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1710   30.2678   54.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8333   30.6998   54.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5248   31.0565   53.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4937   31.0100   52.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2030   31.3323   50.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4781   29.9053   56.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3504   28.5724   56.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6667   28.2053   57.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5411   26.9128   58.3267 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1088   29.1621   58.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2423   30.4903   58.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6774   31.4197   59.3218 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9307   30.8581   57.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8374   30.4912   51.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6239   33.0081   50.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6869   33.7174   51.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8396   33.3937   53.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9235   32.3519   52.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8448   31.6300   51.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6830   31.9778   50.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8049   33.6990   46.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5363   33.6526   47.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3748   34.1819   48.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7495   33.9552   49.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6002   33.3004   49.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4558   33.0851   48.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0520   30.7376   55.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5016   31.3945   52.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9968   27.8094   55.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3525   28.8708   59.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0405   31.9079   56.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4156   30.5261   50.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3776   29.5527   51.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4119   34.5368   52.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8922   33.9578   53.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2561   32.0965   53.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6032   31.4372   49.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8754   33.8839   46.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5206   32.7384   45.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2148   34.5085   45.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose4

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.3233599999999992

$$$$
CHEMBL3402747_3400_pose5
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.5098   30.9122   51.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6405   31.6397   52.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7086   31.7099   51.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6849   30.9820   50.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6104   30.2541   49.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4064   30.1693   50.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4268   29.5066   50.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9104   32.4788   51.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8836   32.7909   50.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0060   33.5426   51.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9336   33.8377   50.1194 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1788   33.9891   52.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2223   33.6894   53.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3827   34.1265   54.6033 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0971   32.9416   52.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3806   30.9042   52.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9837   28.9508   55.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5731   27.6678   55.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1027   27.4311   54.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437   28.4780   53.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4498   29.7642   53.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8982   29.9988   54.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8029   30.9433   59.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2860   29.9515   58.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0734   28.6977   59.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5813   28.1492   58.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5749   29.1751   57.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0248   30.2966   57.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5632   31.0241   49.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6500   29.7058   48.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7587   32.4382   49.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0687   34.5775   52.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3455   32.7107   53.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4454   30.8069   52.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4255   31.8462   53.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6228   26.8407   56.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7784   26.4214   53.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6733   28.2881   52.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1869   31.0166   55.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6076   30.5686   60.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8857   31.0777   59.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2928   31.9079   59.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose5

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.2513699999999996

$$$$
CHEMBL3402747_3400_pose6
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   17.7643   28.7371   51.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3068   29.1335   52.9931 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2372   28.3867   54.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5527   27.1142   53.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0009   26.7377   52.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   27.5607   51.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725   27.2077   50.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8104   28.7753   55.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0419   27.7974   56.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119   28.1383   57.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8318   27.1801   58.4954 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9536   29.4598   57.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7317   30.4439   56.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0682   31.7253   57.1244 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1660   30.1039   55.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8990   29.7046   50.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674   32.7492   49.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   32.4640   50.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4600   31.3021   51.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7704   26.7506   56.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   29.7274   58.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9661   29.1465   49.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5219   31.0828   51.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   29.4996   51.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7569   32.0381   49.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   37.6353   47.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041   37.4210   46.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1685   36.4889   46.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose6

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.2227700000000006

$$$$
CHEMBL3402747_3400_pose7
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   18.5661   29.7227   53.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0337   30.3869   55.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980   29.7591   56.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0723   28.3244   56.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5935   27.6811   55.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2969   28.3692   53.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0537   32.2777   60.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9292   31.5525   53.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6037   31.3660   49.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6852   29.6826   50.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6000   31.9156   53.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5826   33.8469   55.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0821   33.8586   54.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9949   35.2886   54.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose7

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.1812799999999992

$$$$
CHEMBL3402747_3400_pose8
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   17.6142   28.5139   51.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1900   28.9463   53.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5642   26.9057   53.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9806   26.4933   52.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
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 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose8

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.1515599999999999

$$$$
CHEMBL3402747_3400_pose9
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   18.5221   29.5442   53.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 36  1  0
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 20 38  1  0
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 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402747_3400_pose9

>  <IC50[nM]>  (1) 
3400

>  <minimizedAffinity>  (1) 
-9.0742399999999996

$$$$
CHEMBL3402753_200_pose3
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.5587   32.3580   57.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517   32.6402   55.9293 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7876   32.7883   57.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4649   32.3981   58.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2343   32.1207   59.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4345   32.8119   53.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7316   32.9566   51.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4533   32.4150   53.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5022   32.6454   56.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0106   32.1501   58.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0601   26.8132   56.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0203   27.4441   58.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3441   26.4969   50.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163   29.7954   51.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8288   30.5219   53.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0791   25.7057   53.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose3

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.9818499999999997

$$$$
CHEMBL3402744_300_pose0
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   19.9418   30.2638   58.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4540   30.0566   56.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   28.8779   56.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3498   27.7677   57.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8185   27.9623   58.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1684   29.2759   58.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6106   29.4314   60.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6496   28.6447   54.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5523   27.1785   53.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1783   30.6014   54.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3128   31.7445   59.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8890   32.5131   58.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8021   33.0792   50.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
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 16  1  1  0
  1  2  1  0
  1  6  1  0
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  3  8  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose0

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-10.16344

$$$$
CHEMBL3402744_300_pose1
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   19.9377   30.2669   58.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4392   30.0744   56.7409 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1353   28.9011   56.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3363   27.7807   57.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8152   27.9610   58.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1707   29.2686   58.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6222   29.4111   60.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6186   28.6835   54.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0042   32.5374   58.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7748   32.0872   58.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7623   32.5799   56.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0532   33.3325   54.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   33.2861   54.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2385   30.6436   54.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3698   28.1430   51.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8459   33.0952   50.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 28 23  1  0
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 16  1  1  0
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  3  4  1  0
  3  8  1  0
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 22 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose1

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-10.11565

$$$$
CHEMBL3402744_300_pose2
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   21.2593   32.0786   57.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6807   32.3425   55.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8663   32.7929   55.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3487   32.7534   58.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0196   32.2618   58.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6665   32.0505   59.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3195   33.0890   54.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4348   32.9176   53.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8280   33.2145   51.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9604   33.0358   50.8886 F   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2478   34.3384   52.4698 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6107   33.5676   54.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4500   27.3174   57.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1644   29.3595   53.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0579   32.9250   58.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4174   32.5438   53.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4125   33.9447   50.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9554   30.0696   55.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7631   26.7819   52.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 40  1  0
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 27 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose2

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-9.1959300000000006

$$$$
CHEMBL3402744_300_pose3
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
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   22.3005   33.3623   52.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4096   30.2682   59.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose3

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.9233600000000006

$$$$
CHEMBL3402744_300_pose4
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
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   18.4162   28.9338   53.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose4

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.8352299999999993

$$$$
CHEMBL3402744_300_pose5
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
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 16  1  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose5

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.7662300000000002

$$$$
CHEMBL3402744_300_pose6
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   20.7968   32.4446   54.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3546   32.3560   53.5395 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5491   32.7829   53.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2924   33.3619   54.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7595   33.4479   55.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4186   32.9850   55.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9435   33.0874   57.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1459   32.7063   51.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4512   32.0562   50.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780   31.9942   49.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2930   31.3584   48.6086 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2030   32.5906   49.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9093   33.2372   50.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1028   33.8111   50.0398 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3864   33.2900   51.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4056   31.9685   54.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205   28.1801   55.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1345   27.9061   56.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   28.9377   57.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5865   30.2483   56.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2900   30.5360   55.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9183   29.4958   54.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3589   27.3742   53.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6284   28.3472   52.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3109   27.2251   54.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7340   26.3094   54.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1480   25.5384   52.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3551   26.2539   52.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3112   33.7383   54.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663   33.8861   56.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4777   31.5894   51.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6115   32.5512   48.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9556   33.7977   52.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9233   32.0192   53.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9176   32.6174   55.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0751   26.8747   56.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757   28.7170   58.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729   31.0608   57.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7007   29.7140   53.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974   25.2713   53.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4480   26.1675   51.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3639   24.6223   51.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
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 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose6

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.7098800000000001

$$$$
CHEMBL3402744_300_pose7
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   19.9033   30.3253   57.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2373   30.0058   56.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8589   28.7980   55.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1606   27.7789   56.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8017   28.0822   57.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2409   29.4286   58.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8394   29.6827   59.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1638   28.4451   54.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8307   29.4533   53.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2020   29.1445   52.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8870   30.1327   51.5917 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043   27.8219   52.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2228   26.8078   53.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287   25.5228   52.7430 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8426   27.1186   54.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211   31.7336   57.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1182   32.6797   53.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3090   33.4049   54.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8519   33.5765   55.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2219   33.0186   56.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0290   32.3053   56.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   32.1489   54.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4885   31.1302   51.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0422   30.0779   52.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5683   32.3599   52.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1158   33.1206   52.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8080   30.3928   49.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6851   31.2669   50.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8604   26.7378   56.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9981   27.2766   58.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0693   30.5013   53.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4192   27.5787   51.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840   26.3106   54.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0065   31.8008   58.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4048   32.3248   57.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8147   33.8387   53.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7797   34.1535   55.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6661   33.1404   57.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5293   31.6033   54.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9529   29.3625   50.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8938   30.4444   49.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6726   30.6945   49.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
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 12 13  1  0
 13 14  1  0
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  4 29  1  0
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 12 32  1  0
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 18 36  1  0
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 20 38  1  0
 22 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose7

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.6809499999999993

$$$$
CHEMBL3402744_300_pose8
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   19.4868   30.8610   52.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6172   31.6527   52.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6269   31.6866   51.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5234   30.8538   50.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4328   30.0889   50.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3037   30.0340   51.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3244   29.3168   50.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8365   32.5121   51.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1170   32.9727   53.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2608   33.7269   53.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5051   34.1628   54.6093 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1536   34.0258   52.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8939   33.5821   51.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7540   33.8765   50.0337 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7442   32.8364   50.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4460   30.8851   53.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4034   29.6002   56.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1858   28.2214   56.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7440   27.7137   55.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5277   28.5706   54.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7267   29.9469   54.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1542   30.4563   55.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3162   29.5815   59.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0619   28.4335   59.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   30.1792   57.8053 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1807   31.1620   57.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5348   31.6469   59.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0088   30.4788   59.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3513   30.8461   49.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4000   29.4842   49.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4242   32.7349   53.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0611   34.6105   52.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5451   32.4965   49.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4887   30.5927   52.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4253   31.9071   53.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3645   27.5403   57.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5656   26.6342   55.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1985   28.1613   53.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2959   31.5404   55.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8545   32.3570   59.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3975   31.3754   58.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596   32.1129   58.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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  4 29  1  0
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 12 32  1  0
 15 33  1  0
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 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose8

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.6687999999999992

$$$$
CHEMBL3402744_300_pose9
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   22.2399   32.9530   57.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6545   31.7394   56.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5298   31.3229   57.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8959   32.1925   58.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4556   33.3670   58.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7205   33.8355   58.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2238   34.9024   58.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9063   30.0315   56.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3679   29.8717   55.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8012   28.6601   55.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2851   28.5335   54.0526 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2636   26.6741   58.3144 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6283   33.8382   53.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2562   30.2416   52.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1745   32.5763   52.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5814   33.2791   51.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9033   30.2296   51.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4410   31.3350   51.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394   31.8877   58.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9315   33.9922   59.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3351   26.6220   55.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2605   29.0327   58.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2647   32.4825   56.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8392   34.2616   57.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4599   33.5595   51.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5176   34.1884   52.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5770   33.9982   54.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4627   32.6772   54.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5371   29.4768   51.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0705   30.5709   50.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859   29.7851   50.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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  4 29  1  0
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 18 36  1  0
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 22 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402744_300_pose9

>  <IC50[nM]>  (1) 
300

>  <minimizedAffinity>  (1) 
-8.6333099999999998

$$$$
CHEMBL3402753_200_pose4
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.5897   29.7680   57.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2183   30.3358   55.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8364   29.6229   54.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8799   28.1789   55.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2605   27.6203   56.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6357   28.4142   57.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9277   27.8957   58.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3714   30.2289   53.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9957   30.4555   53.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203   30.9679   52.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1919   31.1676   52.0760 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   31.2592   51.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2849   33.5929   54.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6737   33.8705   53.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5963   27.5261   54.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2866   26.5235   56.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2856   30.2243   54.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0327   31.6575   50.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3326   30.3894   52.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0988   30.1490   59.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1645   31.4600   58.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5166   33.4889   57.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1064   32.5250   59.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0525   31.1843   59.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2560   34.6313   51.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5110   33.1101   50.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622   34.6353   50.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8234   33.2039   51.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0795   32.6751   54.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7055   34.2125   53.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose4

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.9271899999999995

$$$$
CHEMBL3402745_200_pose0
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   19.9487   30.2820   58.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4439   30.0740   56.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6412   33.2842   51.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1980   34.9963   51.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose0

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-10.524979999999999

$$$$
CHEMBL3402745_200_pose1
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.0398   30.3646   58.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose1

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-10.035830000000001

$$$$
CHEMBL3402745_200_pose2
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.3307   31.0480   56.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0482   31.4830   55.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8111   32.5286   55.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599   33.2571   56.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1579   32.8516   58.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3136   31.6705   58.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6929   31.2969   59.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6091   32.9722   54.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8966   33.5081   54.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6573   33.9409   53.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8834   34.4759   53.8065 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1535   33.8285   52.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8853   33.2957   52.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3873   33.1974   50.8508 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1215   32.8734   53.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4824   29.8582   56.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8052   28.6742   53.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3026   29.8868   52.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5106   31.0752   53.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2220   31.0659   54.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7204   29.8678   55.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4959   28.6754   54.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9033   26.3743   52.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1668   26.1472   53.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7547   27.4577   52.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3806   27.3818   51.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003   25.5811   51.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2618   23.4500   50.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8615   24.8870   51.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4838   34.1601   57.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2290   33.4388   58.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3103   33.5872   55.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7572   34.1605   51.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1191   32.4553   53.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7527   29.8097   57.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1499   28.9840   56.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439   29.8995   51.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1122   32.0218   53.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3916   32.0077   55.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8672   27.7263   54.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4203   22.8809   51.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4611   22.9773   50.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915   23.4593   50.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885   25.3922   50.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0695   24.8781   51.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
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 28 41  1  0
 28 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose2

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.4003200000000007

$$$$
CHEMBL3402745_200_pose3
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.7641   32.4562   55.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2946   32.4021   53.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4860   32.8235   53.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2439   33.3937   54.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7329   33.4630   55.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4046   32.9771   56.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9551   33.0262   57.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0716   32.7303   52.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3920   32.0329   51.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9302   31.9240   49.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2681   31.2262   48.8744 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1483   32.5267   49.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8346   33.2268   50.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0247   33.8021   50.2332 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3021   33.3262   51.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3819   31.9654   55.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7511   28.1828   55.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1703   27.8464   56.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6463   28.8360   57.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   30.1638   56.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2995   30.5134   55.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8380   29.5159   54.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2908   27.5264   53.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6968   28.5748   53.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1411   27.2774   54.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4079   26.3121   54.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2145   26.4100   52.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0597   24.6384   51.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0707   25.5647   52.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2577   33.7776   54.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   33.9044   56.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4208   31.5660   51.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5678   32.4496   48.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8546   33.8809   52.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8731   32.0492   54.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9036   32.5814   55.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1232   26.8007   56.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769   28.5677   58.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0702   30.9404   57.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5395   29.7830   53.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0473   23.5909   51.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639   24.8400   50.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9600   24.8187   50.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1583   26.1792   52.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   24.9645   53.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
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 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  8 15  1  0
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 28 41  1  0
 28 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose3

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.1812699999999996

$$$$
CHEMBL3402745_200_pose4
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.0847   31.9848   53.7939 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925   31.6011   55.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7454   30.4676   55.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0872   29.6147   54.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9660   29.9844   53.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4798   31.2459   52.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3823   31.5651   51.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   30.0356   56.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7216   28.6837   57.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8454   28.2598   58.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6501   26.9573   58.9681 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1631   29.1757   59.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3442   30.5164   59.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6397   31.4113   60.3011 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2100   30.9414   58.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6152   33.3192   53.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3587   33.8194   52.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8798   33.7088   54.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0274   33.4688   55.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6553   33.3331   54.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1204   33.4493   53.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9762   33.7061   52.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1117   33.1887   50.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5329   32.1177   50.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1522   33.9308   51.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8018   34.7013   51.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8207   33.8429   49.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2708   28.8399   60.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3539   32.0046   57.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1052   34.0646   54.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8739   35.2232   49.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129   36.0229   47.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1865   34.6236   47.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9186   33.1642   47.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0224   34.5641   47.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
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 16  1  1  0
  1  2  1  0
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  3  4  1  0
  3  8  1  0
  4  5  2  0
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  6  7  2  0
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 28 41  1  0
 28 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose4

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.0650399999999998

$$$$
CHEMBL3402745_200_pose5
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   19.7799   30.6628   52.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0935   30.3305   53.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2029   30.2962   54.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8461   30.6571   54.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5371   30.9937   53.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5258   31.0180   52.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2296   31.3067   51.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5218   29.9031   56.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9735   30.8668   57.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2891   30.5160   58.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7455   31.4576   59.3796 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1408   29.1992   58.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6897   28.2310   58.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5572   26.9482   58.4595 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9103   30.6873   51.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8064   33.4828   53.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8809   32.4767   53.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0334   34.5411   48.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9262   33.2370   50.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7887   32.7721   50.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2615   34.1014   48.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0742   34.5819   47.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0528   30.6557   55.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4968   31.2594   52.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0796   31.9136   56.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3799   28.9244   59.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0303   27.8049   56.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5135   30.8573   50.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   29.7204   51.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5362   34.5800   52.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7485   34.0376   54.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1022   32.2340   53.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9654   31.5606   50.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5137   34.6942   48.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6077   33.7912   46.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1631   35.5316   46.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9751   34.9792   47.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4148   33.2405   46.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 17 18  2  0
 17 22  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 22 40  1  0
 28 41  1  0
 28 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose5

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-8.9778900000000004

$$$$
CHEMBL3402745_200_pose6
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   22.1825   33.0151   57.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6936   31.7290   57.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5996   31.2867   57.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9115   32.1964   58.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3851   33.4365   58.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6017   33.9471   58.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0147   35.0881   58.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0523   29.9360   57.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1685   28.9068   58.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3479   33.2945   52.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9907   31.4813   52.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8396   30.7416   53.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1067   30.3652   52.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9831   31.8660   59.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6588   29.1127   59.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6315   26.3557   56.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   30.4241   55.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2183   32.6295   57.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7122   34.3849   57.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1779   33.3691   51.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3216   33.9226   52.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4577   33.8918   54.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2744   32.8406   55.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0378   30.6827   54.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5411   31.7672   52.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0296   30.0453   52.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5987   29.5132   52.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8429   30.0854   51.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
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 21 16  1  0
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 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
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  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  8 15  1  0
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 28 41  1  0
 28 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose6

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-8.9403900000000007

$$$$
CHEMBL3402745_200_pose7
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   19.4204   30.6658   52.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5433   31.4625   52.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5506   31.5090   51.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4684   30.6542   50.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   29.8699   50.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2510   29.8245   51.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646   29.1207   51.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7287   32.3854   51.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0841   32.7642   53.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1795   33.5955   53.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4856   33.9656   54.7952 F   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3629   34.1300   50.1265 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5224   32.8596   50.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6850   30.0003   56.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3770   30.7515   57.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936   31.6599   57.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6730   31.2918   59.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5981   32.0898   58.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2705   32.5772   49.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4630   30.2298   52.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2101   31.7540   53.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4803   31.7494   55.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1854   31.9914   59.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6839   31.1648   57.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9808   32.9364   57.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0305   33.3027   59.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5250   32.3528   57.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
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 16  1  1  0
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  3  8  1  0
  4  5  2  0
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  6  7  2  0
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  8 15  1  0
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 28 41  1  0
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 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose7

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-8.9075799999999994

$$$$
CHEMBL3402745_200_pose8
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   21.8304   32.5761   56.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8681   32.6605   55.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3563   28.5263   54.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3572   26.0025   52.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0983   33.3816   54.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5416   34.5062   53.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5133   31.4338   52.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5844   32.5390   58.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3194   31.0631   55.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6861   25.2554   52.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7713   26.6943   51.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1077   25.4940   51.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3130   27.2037   54.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7350   26.1185   53.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
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 16  1  1  0
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 28 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose8

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-8.84483

$$$$
CHEMBL3402745_200_pose9
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
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   18.8163   29.9354   55.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8552   33.2917   57.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5472   33.8589   53.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5098   30.3143   49.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402745_200_pose9

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-8.8174799999999998

$$$$
CHEMBL3402753_200_pose5
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   21.9791   32.8237   55.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose5

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.5032499999999995

$$$$
CHEMBL3402761_1_pose0
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose0

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-12.03558

$$$$
CHEMBL3402761_1_pose1
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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 33 62  1  0
 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose1

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-12.012309999999999

$$$$
CHEMBL3402761_1_pose2
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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 31 60  1  0
 32 61  1  0
 33 62  1  0
 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose2

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.750859999999999

$$$$
CHEMBL3402761_1_pose3
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   21.6897   32.1050   57.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3204   34.8667   48.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7368   33.5747   47.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2584   33.7421   47.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1275   34.7129   46.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2762   28.8821   54.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0507   29.7610   52.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4767   31.5923   59.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7457   35.4996   46.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679   32.3952   57.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1765   31.7454   59.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0308   27.0890   58.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9072   26.8822   56.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7324   26.7617   54.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   26.4215   52.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5716   28.3394   51.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6388   30.9496   54.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 30  1  0
 28 29  1  0
 29 22  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
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 16 21  1  0
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 11 12  2  0
 30 31  2  0
 30 35  1  0
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 34 35  2  0
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 36 37  3  0
  2 38  1  0
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 22 57  1  0
 25 58  1  0
 26 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose3

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.712759999999999

$$$$
CHEMBL3402761_1_pose4
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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   22.4030   32.0866   59.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  0
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 26 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose4

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.385249999999999

$$$$
CHEMBL3402761_1_pose5
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   21.7050   32.1219   57.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose5

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-11.02722

$$$$
CHEMBL3402761_1_pose6
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose6

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-10.76412

$$$$
CHEMBL3402761_1_pose7
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose7

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-10.48826

$$$$
CHEMBL3402761_1_pose8
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   19.6537   30.3697   56.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0521   32.3003   53.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 24 25  1  0
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 29 22  1  0
 22  1  1  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 32 61  1  0
 33 62  1  0
 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose8

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-10.370660000000001

$$$$
CHEMBL3402761_1_pose9
     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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 35 63  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402761_1_pose9

>  <IC50[nM]>  (1) 
1

>  <minimizedAffinity>  (1) 
-9.5944199999999995

$$$$
CHEMBL3402753_200_pose6
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   15.5213   31.0995   52.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7809   30.3728   50.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221   29.8423   53.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7189   30.1302   60.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1710   29.2008   59.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2094   30.9967   59.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   28.0025   58.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8196   28.0931   55.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4126   32.2305   57.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
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 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
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 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
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  5  6  1  0
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 25 44  1  0
 26 45  1  0
 29 46  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose6

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.3171900000000001

$$$$
CHEMBL3402750_400_pose0
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9334   30.2763   57.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4317   30.0297   56.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0960   28.8452   56.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3248   27.7592   57.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8255   27.9866   58.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1550   29.3205   58.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5618   29.5269   59.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5002   28.5991   54.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3337   29.6729   53.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7131   29.4929   52.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5542   30.5480   51.8528 F   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0839   34.0509   53.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7497   28.0941   51.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1771   26.4686   55.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0770   31.8499   59.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3268   33.2381   57.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7400   32.3401   59.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2456   32.6621   55.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8155   34.0171   50.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5349   34.5113   50.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0974   32.7691   50.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0263   34.4271   52.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
  1  2  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose0

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-11.57244

$$$$
CHEMBL3402750_400_pose1
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.4848   32.1463   57.5739 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8058   32.5006   56.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0006   32.8523   55.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9943   32.9147   56.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6884   32.5880   58.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3618   32.1439   58.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3511   33.1628   54.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8202   28.9764   50.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5470   26.2445   52.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 27 17  1  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose1

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.6404300000000003

$$$$
CHEMBL3402750_400_pose2
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.8819   30.0974   58.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   30.1343   56.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1831   29.1000   55.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3491   27.8145   58.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5106   34.2221   52.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 16  1  1  0
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 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose2

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.1765000000000008

$$$$
CHEMBL3402750_400_pose3
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   17.7869   30.3164   53.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1109   29.9541   54.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2210   30.3044   55.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1526   31.0592   54.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8536   31.4019   52.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5878   31.0543   52.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3001   31.4150   51.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5305   29.9733   56.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9590   30.9901   57.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3271   30.7041   58.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7493   31.7011   59.4895 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2746   29.3960   59.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8453   28.3753   58.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8095   27.1005   58.7516 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4652   28.6602   56.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4762   29.8526   52.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612   26.4326   51.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3619   25.5865   52.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541   26.0999   53.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9676   27.4743   53.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   28.3428   52.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8031   27.8198   51.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559   24.9910   47.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3597   25.1513   48.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4984   24.3586   48.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973   24.7409   49.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0334   25.8358   49.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   26.4911   49.3605 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1230   31.3586   54.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5963   31.9643   52.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0039   32.0286   57.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5712   29.1681   60.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104   27.8483   56.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629   30.3582   51.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405   30.0957   53.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658   24.5001   51.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4106   25.4200   53.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4292   27.8776   54.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620   28.5039   50.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2536   24.8708   47.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0495   25.8829   46.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2866   24.1023   46.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6412   23.4459   47.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose3

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.0439799999999995

$$$$
CHEMBL3402750_400_pose4
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.6755   31.2915   58.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   31.5638   56.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6937   32.7488   56.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4254   33.8092   57.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8187   33.5574   58.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4077   32.2206   59.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   31.9896   60.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4038   33.0193   55.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8058   32.6503   53.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4730   32.8223   52.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8777   32.4440   51.6247 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7520   33.3673   52.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3596   33.7476   53.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6099   34.2627   53.9391 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6894   33.5870   55.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2924   29.8870   58.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7084   29.3587   54.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7115   27.2491   56.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2909   27.8726   57.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6009   29.2318   57.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3140   29.9684   55.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0762   31.5372   50.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0855   31.0903   51.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4793   31.1690   51.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1149   30.6711   52.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877   30.1438   53.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6151   30.3177   53.1589 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.7226   34.8402   57.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6299   34.3957   59.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7940   32.2186   53.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2823   33.4977   51.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1724   33.9082   56.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6069   29.8499   59.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2225   29.3271   58.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9836   27.4842   53.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4758   26.1753   56.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5054   27.2903   58.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5660   31.0385   55.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1846   31.9320   51.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5176   32.3240   50.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903   30.6815   50.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0289   31.6307   50.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 12 13  1  0
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  4 29  1  0
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 12 32  1  0
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 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose4

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.02393

$$$$
CHEMBL3402750_400_pose5
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   17.5653   28.4064   51.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1396   28.8749   52.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1443   28.1856   54.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4603   26.9016   54.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8869   26.4457   52.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9246   27.1940   51.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4455   26.7492   50.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8153   28.6603   55.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0400   27.7595   56.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6003   28.1853   57.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7903   27.2984   58.5812 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9492   29.5204   57.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7438   30.4275   56.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0679   31.7292   56.8831 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932   30.0019   55.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6649   29.3075   50.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0239   31.1029   51.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6760   30.7713   49.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0370   30.0159   49.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7362   29.5664   49.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   29.8604   50.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7181   30.6222   51.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5394   33.8744   54.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3232   33.2330   53.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0087   33.1278   54.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1432   32.4839   53.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7028   32.0137   52.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3816   32.4331   52.0075 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4077   26.2864   54.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3735   25.4730   52.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7683   26.7009   56.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3860   29.8590   58.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0531   30.7241   54.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9818   30.1548   50.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4017   28.7140   49.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083   31.1128   49.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5598   29.7749   48.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2305   28.9762   48.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1978   30.8474   52.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4580   33.8315   55.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4426   33.3353   53.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6046   34.9242   53.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7049   33.5671   54.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
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 12 32  1  0
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 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose5

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-9.0076599999999996

$$$$
CHEMBL3402750_400_pose6
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.5744   30.7554   50.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6923   31.4438   51.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8015   31.5268   50.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8425   30.8075   49.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7685   30.1243   49.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5064   30.0720   49.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148   29.4910   49.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9637   32.3163   51.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9843   32.7834   52.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0224   33.5870   53.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0065   34.0331   54.3143 F   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0719   33.8406   50.0376 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3877   30.7763   51.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7573   28.9679   55.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9358   28.4040   52.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1680   30.8811   59.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4352   30.0687   58.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4332   28.2725   57.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8917   30.7577   57.0773 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7683   30.8190   48.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8544   29.5890   48.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8806   34.5811   52.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose6

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.9476600000000008

$$$$
CHEMBL3402750_400_pose7
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose7

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.87819

$$$$
CHEMBL3402750_400_pose8
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose8

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.8569800000000001

$$$$
CHEMBL3402750_400_pose9
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402750_400_pose9

>  <IC50[nM]>  (1) 
400

>  <minimizedAffinity>  (1) 
-8.7967300000000002

$$$$
CHEMBL3402753_200_pose7
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   16.4396   28.2927   52.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 46  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose7

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.3145600000000002

$$$$
CHEMBL3402743_42_pose0
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose0

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-10.75717

$$$$
CHEMBL3402743_42_pose1
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 31 56  1  0
 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose1

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-10.449310000000001

$$$$
CHEMBL3402743_42_pose2
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose2

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-9.3388299999999997

$$$$
CHEMBL3402743_42_pose3
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   22.2469   32.7493   52.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose3

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-9.1004100000000001

$$$$
CHEMBL3402743_42_pose4
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose4

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-8.9694599999999998

$$$$
CHEMBL3402743_42_pose5
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose5

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-8.8569999999999993

$$$$
CHEMBL3402743_42_pose6
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose6

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-8.8282100000000003

$$$$
CHEMBL3402743_42_pose7
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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 28 55  1  0
 31 56  1  0
 34 57  1  0
M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose7

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-8.7645400000000002

$$$$
CHEMBL3402743_42_pose8
     RDKit          3D

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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose8

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-8.7536100000000001

$$$$
CHEMBL3402743_42_pose9
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  16   1
M  END
>  <s_user_Name>  (1) 
CHEMBL3402743_42_pose9

>  <IC50[nM]>  (1) 
42

>  <minimizedAffinity>  (1) 
-8.7260299999999997

$$$$
CHEMBL3402753_200_pose8
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   18.0708   28.9528   53.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1200   28.2065   54.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4830   26.9018   53.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9093   26.4826   52.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9002   27.2912   51.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4233   26.8773   50.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0217   27.7025   56.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   28.0885   57.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7981   27.1671   58.5558 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0973   31.7067   51.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7897   32.0416   52.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6538   32.8161   53.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4679   26.2408   54.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4319   25.4919   52.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3891   29.7252   58.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0051   30.7256   54.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1456   30.4346   51.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9594   29.0362   49.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5748   30.2100   48.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9602   28.8186   47.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6268   28.5370   48.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5830   30.8945   51.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5826   33.9753   54.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8236   33.8866   53.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6187   35.2189   53.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0772   33.3571   50.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5088   31.9235   49.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4029   33.0682   54.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 27 28  1  0
 27 17  1  0
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 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
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 25 44  1  0
 26 45  1  0
 29 46  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose8

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-9.26173

$$$$
CHEMBL3402752_30000_pose0
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.0631   30.4391   58.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5813   30.2898   56.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2468   29.1366   56.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4206   27.9886   57.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9059   28.1233   58.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2835   29.4110   59.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7454   29.5291   60.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7101   28.9623   55.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2338   27.7071   54.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7115   27.5297   53.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2597   26.3142   53.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4501   31.8030   58.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9638   32.9791   56.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1133   32.7733   58.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9336   32.3406   58.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0763   33.9836   51.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9670   33.5641   52.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0772   33.5673   53.9082 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9828   33.1550   54.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4241   33.0464   52.0211 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1504   26.9871   56.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186   27.2247   59.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2737   26.8540   55.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2455   28.4603   51.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0037   31.0231   54.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5728   31.8267   59.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6555   32.4856   58.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0674   33.4152   56.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0328   32.8695   58.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9320   32.0621   59.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8378   32.5755   56.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9433   34.3115   52.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3661   33.1330   51.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7308   34.8131   51.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9245   32.5351   53.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 16  1  1  0
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 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose0

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-10.426259999999999

$$$$
CHEMBL3402752_30000_pose1
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.0250   30.4169   58.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5895   30.2430   56.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2735   29.0806   56.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4173   27.9491   57.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8581   28.1074   58.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2148   29.4055   59.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   29.5451   60.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7854   28.8804   55.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9361   29.9007   54.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4965   29.7229   52.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1828   27.6790   54.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3963   31.7885   58.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9304   32.9715   56.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0901   33.0759   56.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9625   33.5550   52.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5497   28.3853   51.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5044   31.8264   59.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6010   32.4608   58.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0311   33.4088   56.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9474   34.2860   52.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7477   34.8013   51.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9019   32.5486   53.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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  3  8  1  0
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 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose1

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-10.33667

$$$$
CHEMBL3402752_30000_pose2
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.3982   32.1210   57.3988 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7437   32.4204   56.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9291   32.8257   55.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874   32.9778   56.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5537   32.7107   58.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2283   32.2576   58.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9200   32.0355   59.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3209   33.1222   54.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6116   33.6010   54.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0014   33.8703   52.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1089   33.6675   51.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0004   31.7189   57.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0777   26.9743   53.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7117   27.0619   54.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3162   28.2283   54.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2053   28.3852   52.1005 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9080   33.3184   56.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3141   32.8415   58.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3230   33.7653   54.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4174   33.8817   50.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255   32.5424   53.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3459   32.3366   57.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7885   31.8640   58.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0703   26.5109   56.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9551   27.1334   58.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3241   29.5304   59.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1422   30.6664   55.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9693   25.2025   53.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4449   26.0578   52.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9678   25.1051   52.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522   30.0935   53.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
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 17 18  2  0
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 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
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 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose2

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.9001599999999996

$$$$
CHEMBL3402752_30000_pose3
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.5587   29.6853   53.9149 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0152   30.3555   55.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2853   29.7367   56.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0660   28.2974   56.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6045   27.6466   55.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2991   28.3327   53.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8587   27.7419   52.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7945   30.4255   57.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4969   33.8368   58.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6498   32.4036   56.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0960   32.2950   60.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0516   28.6234   58.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0087   31.5405   53.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3934   30.0638   52.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3625   30.8571   49.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3676   29.4829   48.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4378   29.3748   50.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6080   31.8348   53.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1354   33.4881   54.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7610   33.5827   54.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6848   35.0210   54.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3890   33.0106   49.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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 23 41  1  0
 23 42  1  0
 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose3

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.4953000000000003

$$$$
CHEMBL3402752_30000_pose4
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.4718   29.2504   53.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6624   29.9851   53.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8193   31.0545   53.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6919   31.4451   52.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5463   30.7274   52.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3635   29.5285   53.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3278   28.8644   52.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0628   31.8600   53.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3591   32.6840   54.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7973   34.2229   55.3098 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4915   32.3793   58.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3540   33.9759   53.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2337   32.7958   59.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1338   33.6953   57.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9945   32.4416   58.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 16  1  1  0
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 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose4

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.3745999999999992

$$$$
CHEMBL3402752_30000_pose5
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.7769   33.1169   54.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1223   33.1327   53.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 39  1  0
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 23 42  1  0
 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose5

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.1695499999999992

$$$$
CHEMBL3402752_30000_pose6
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose6

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.1399000000000008

$$$$
CHEMBL3402752_30000_pose7
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose7

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.0083300000000008

$$$$
CHEMBL3402752_30000_pose8
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose8

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-9.0004299999999997

$$$$
CHEMBL3402752_30000_pose9
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   22.7937   32.1856   52.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5560   31.7174   52.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511   32.2315   53.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8143   33.3904   54.1748 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2795   26.1277   54.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340   25.2799   52.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8352   30.5137   54.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3636   29.8207   58.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7654   26.5338   56.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9971   29.8131   50.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4325   28.3458   49.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6917   30.9135   49.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6171   29.5679   48.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2896   28.7211   48.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2018   30.3723   52.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7025   33.8833   54.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1938   33.1251   52.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3847   34.7289   52.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8281   31.9399   53.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
 27 28  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
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 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 27 43  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402752_30000_pose9

>  <IC50[nM]>  (1) 
30000

>  <minimizedAffinity>  (1) 
-8.9016099999999998

$$$$
CHEMBL3402753_200_pose9
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   17.8557   29.0370   51.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3680   29.3603   53.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3426   28.5321   54.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6834   27.2569   53.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1642   26.9450   52.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2389   27.8458   51.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8114   27.5292   50.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9528   28.8477   55.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1584   27.8161   56.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   28.0875   57.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8534   27.0769   58.6114 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9898   29.3944   58.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7971   30.4297   57.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2908   30.1584   55.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9877   30.0738   50.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   32.7116   49.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   32.3796   50.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4138   31.3577   51.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7206   30.9032   50.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1052   37.3956   46.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2952   36.1792   47.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411   36.2155   48.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5495   33.9206   48.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7364   33.8803   47.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6136   34.9907   46.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6057   26.5293   54.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6668   25.9723   52.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078   26.7801   56.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908   29.6102   59.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1541   30.9814   55.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359   29.5823   49.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7765   30.7648   51.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4544   32.9382   50.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086   31.1224   51.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119   29.8520   52.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5638   32.0976   49.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9658   38.2881   46.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9934   37.5291   45.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186   37.2518   45.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7020   37.1317   48.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9426   35.1038   49.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9442   34.9517   45.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 22 40  1  0
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 23 43  1  0
 25 44  1  0
 26 45  1  0
 29 46  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402753_200_pose9

>  <IC50[nM]>  (1) 
200

>  <minimizedAffinity>  (1) 
-8.9203299999999999

$$$$
CHEMBL3402755_4200_pose0
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9532   30.3727   58.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4916   30.1526   56.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1929   28.9697   56.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3809   27.8690   57.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8511   28.0727   58.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1971   29.3918   58.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6474   29.5619   60.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   28.7238   54.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8083   29.6886   53.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3291   29.4380   52.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4581   30.3762   51.6607 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7141   28.2222   52.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5890   27.2528   53.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9998   26.0698   53.0457 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0734   27.5006   54.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2710   31.7697   58.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2556   32.9815   56.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2725   32.9113   57.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0086   32.4959   58.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7215   32.1167   58.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   32.1805   57.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9530   32.6353   56.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9600   34.0177   50.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3923   33.7899   52.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0551   33.4550   52.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6357   33.2217   53.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5702   33.3395   54.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8531   33.7229   54.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2680   33.9341   53.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1347   26.8462   56.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2834   30.6555   54.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3271   28.0277   51.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9693   26.7296   55.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1641   31.8943   59.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5744   32.4110   57.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2995   33.1906   56.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8184   32.4681   59.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5191   31.7646   59.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1265   32.7240   55.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9780   34.4262   51.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9914   33.0625   50.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3225   34.7296   50.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3533   33.3773   51.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5913   32.9502   54.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
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 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 10 11  1  0
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 13 14  1  0
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 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose0

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-12.01308

$$$$
CHEMBL3402755_4200_pose1
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9588   30.3648   58.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5088   30.1447   56.7381 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2113   28.9623   56.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   27.8618   57.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8468   28.0654   58.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1915   29.3840   58.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6316   29.5538   60.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7237   28.7165   54.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0265   27.5448   54.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5777   27.3314   53.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9030   26.2025   52.9697 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8304   28.2814   52.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5197   29.4488   52.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7583   30.3748   51.6507 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2769   31.7612   58.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2579   32.9765   56.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7280   32.1087   58.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9542   34.0194   50.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3886   33.7896   52.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5703   33.3361   54.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8524   33.7211   54.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2655   33.9339   53.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1421   26.8393   56.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9637   27.1989   59.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8320   26.7849   55.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854   28.1095   51.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5086   30.5899   54.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3028   33.1858   56.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8253   32.4605   59.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9705   34.4323   51.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3132   34.7284   50.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3492   33.3754   51.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5908   32.9454   54.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 26 27  2  0
 27 28  1  0
 27 17  1  0
 28 29  2  0
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 17 22  1  0
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 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
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  8 15  1  0
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 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose1

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-11.96542

$$$$
CHEMBL3402755_4200_pose2
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5043   31.2774   56.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2435   31.6527   55.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0327   32.6812   55.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0983   33.4442   56.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3662   33.1007   57.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4726   31.9563   57.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7922   31.6671   58.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8297   33.0842   54.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1323   33.5986   54.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8652   33.9745   53.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1176   34.4583   53.5807 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3021   33.8545   52.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4976   29.0440   53.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8780   24.0442   51.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1144   27.7921   52.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5093   26.6072   53.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1056   25.4326   52.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7593   34.3218   56.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4506   33.7115   58.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   33.7063   55.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8756   34.1599   51.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2637   32.5684   53.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9922   30.0132   57.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2914   29.2233   56.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104   30.3776   52.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2521   32.4586   53.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7311   32.3353   55.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5441   28.0268   55.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6751   23.3991   52.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9662   24.1386   50.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6797   23.5997   50.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2959   26.5473   50.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0331   28.7510   51.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 27 17  1  0
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 16  1  1  0
  1  2  1  0
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 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose2

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.7948699999999995

$$$$
CHEMBL3402755_4200_pose3
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.3657   30.2288   50.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3149   31.0830   51.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5151   31.1982   50.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8346   30.3729   49.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9282   29.5258   48.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5844   29.3821   49.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7742   28.5886   49.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5282   32.1077   51.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6510   32.5356   50.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5948   33.3905   51.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6609   33.7950   50.3683 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4381   33.8217   52.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3337   33.4095   53.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1767   33.8337   54.4201 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3864   32.5591   52.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0520   30.1910   51.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4576   28.5242   54.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4001   27.9159   52.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4396   30.0976   56.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5176   32.2376   53.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8137   26.5249   55.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0673   29.5117   60.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6663   29.8690   59.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3778   31.1205   59.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0076   27.4274   59.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1001   26.7505   56.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 27 28  1  0
 27 17  1  0
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 17 22  1  0
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 16  1  1  0
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  3  8  1  0
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  5  6  1  0
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 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose3

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.6179000000000006

$$$$
CHEMBL3402755_4200_pose4
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.8400   30.6737   52.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1375   30.3338   53.8922 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2393   30.3334   54.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962   30.7256   54.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075   31.0799   53.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6074   31.0925   52.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3368   31.4403   50.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5396   29.9655   56.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0039   30.9101   57.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2831   30.5428   58.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7201   31.4686   59.3589 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4473   33.8383   49.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7990   33.7899   49.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0960   30.7343   55.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5292   29.7181   51.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4444   34.7353   52.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1263   33.8755   54.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1753   34.9049   47.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3196   33.7706   46.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8922   35.5152   46.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4353   34.8590   46.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8361   34.3170   48.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
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 17 22  1  0
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 21 22  2  0
 16  1  1  0
  1  2  1  0
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  4  5  2  0
  5  6  1  0
  6  7  2  0
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 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose4

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.5435599999999994

$$$$
CHEMBL3402755_4200_pose5
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   17.8489   28.6950   51.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3860   29.0669   53.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3010   28.3104   54.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   27.0500   53.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0525   26.6958   52.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1340   27.5392   51.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6135   27.2156   50.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8747   28.6887   55.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0973   27.7407   56.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6364   28.1180   57.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8492   27.1891   58.6352 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9502   29.4533   57.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7372   30.4086   56.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0488   31.7030   57.1604 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034   30.0310   55.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0069   29.6701   50.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8362   32.6441   49.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6938   32.4111   50.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6123   31.3171   51.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6853   30.4420   51.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8326   30.6362   50.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7844   37.5570   46.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1440   35.7692   47.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1592   34.5633   48.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498   33.8782   48.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7915   34.3677   48.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7662   35.5351   47.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   26.3685   54.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282   25.7317   52.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8426   26.6857   56.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3663   29.7532   58.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0375   30.7926   54.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1037   29.1200   49.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9019   30.2694   50.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8454   33.1083   50.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6994   31.1461   51.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6298   29.5923   52.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787   31.8455   49.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7026   38.3736   47.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709   37.7179   46.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8836   37.5389   46.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0706   36.3354   47.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1020   34.1561   48.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
 28 29  2  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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  4 30  1  0
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  9 32  1  0
 12 33  1  0
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 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose5

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.4636200000000006

$$$$
CHEMBL3402755_4200_pose6
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   21.8425   32.6482   55.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1214   33.1445   55.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0727   33.0962   56.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8489   32.8105   57.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8122   32.7926   58.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0087   32.9868   53.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8501   33.9008   52.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7213   34.8370   50.4643 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3355   28.5213   54.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3531   26.6611   53.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0785   33.3649   54.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1290   33.1580   49.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5428   31.4118   52.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7180   32.9008   56.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5276   32.5159   58.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9988   27.0926   56.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0897   27.9112   58.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7195   30.3079   59.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3671   31.0251   55.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1658   26.2179   52.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688   27.5841   50.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5641   26.1604   50.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6246   29.5057   51.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0274   30.4693   53.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
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 25 26  1  0
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 27 28  1  0
 27 17  1  0
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 17 18  2  0
 17 22  1  0
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 16  1  1  0
  1  2  1  0
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  4  5  2  0
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  6  7  2  0
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  8 15  1  0
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 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose6

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.34009

$$$$
CHEMBL3402755_4200_pose7
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9229   29.0878   57.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6495   29.7772   56.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0708   29.2127   55.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0174   27.1277   56.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6731   27.7475   57.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9488   27.1114   59.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7664   29.9351   54.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1802   30.8526   52.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9037   31.0762   52.3315 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5703   31.5087   51.5403 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8146   30.3961   53.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6041   29.8594   58.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0441   33.5855   53.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8521   33.3860   55.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6881   30.7942   56.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0193   33.8766   52.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9609   32.8128   51.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6991   34.5899   51.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2127   33.5891   52.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7772   33.2719   54.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 17  1  0
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 17 22  1  0
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 16  1  1  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  8 15  1  0
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 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose7

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.3227200000000003

$$$$
CHEMBL3402755_4200_pose8
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.6708   30.9318   50.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4183   31.5479   51.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7253   33.3874   54.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7333   34.1667   53.0033 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose8

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.1867000000000001

$$$$
CHEMBL3402755_4200_pose9
     RDKit          3D

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M  END
>  <s_user_Name>  (1) 
CHEMBL3402755_4200_pose9

>  <IC50[nM]>  (1) 
4200

>  <minimizedAffinity>  (1) 
-9.1645500000000002

$$$$
