
 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   17.5716  -41.4477    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1081  -41.0848    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7388  -39.6348    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6389  -38.2680    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2186  -38.6722    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6926  -38.7020    2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8430  -40.4782    4.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4365  -41.2919    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5364  -41.9731    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1794  -40.6976    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8116  -40.3475    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7732  -39.8159    2.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8185  -41.3643    4.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2236  -42.9069    2.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8738  -41.6318    1.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1289  -39.9964    0.8059 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3639  -39.2447    2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8246  -36.8125    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3198  -37.5039    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2135  -42.2298    2.2513 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <MOLID> (1CG6A00)
1CG6A00

>  <SMILES_CANONICAL> (1CG6A00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1CG6A00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000111000100000011001000001100010000000000000000110000000000011100000000000000000000011100000000000000000000000000000100011000000000000000000000000000000100000000000000001001100000000000001000000000000000110000000010000001011000000001100000000001011000000001100010000000000101110010000000001000000000000000001000100000000000010000000100011000000000100000000000000000000100000010000100100000001000000011110110000000000110000000100001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000010101000000000011000010000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000001000000111000000000000000000000001001000001000000000000100011000000000000000001100000000101000000000000000000000000101000000010000000011000000

>  <OB_MW> (1CG6A00)
297.09

>  <OB_logP> (1CG6A00)
-0.0281

>  <OB_PSA> (1CG6A00)
144.61

>  <OB_MR> (1CG6A00)
73.91

>  <OB_HBD> (1CG6A00)
3

>  <OB_HBA1> (1CG6A00)
8

>  <FUNCT_GROUPS> (1CG6A00)
   1   23.521  -40.655    3.193   5   0    11   8  13   7  12
   2   24.837  -40.980    1.541   6   0     8  11  16  10  15   9
   3   20.575  -39.199    2.210   3   3    17   3   6
   4   19.054  -41.817    2.023   3   4    20   1   2
   5   26.224  -42.907    2.965   1   7    14
   6   21.825  -36.813    0.790   1  14    18
   7   19.320  -37.504    0.190   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1CG6A00)
   1   2
   1   3
   2   5
   3   4
   3   7
   6   7

>  <FINDSITE_POCKET> (1CG6A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1CG6A00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.4009  -41.4246    3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3083  -39.0171    1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3220  -37.4774    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3317  -36.3720    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8294  -36.7378    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726  -36.8850    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3572  -39.0858    4.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6036  -40.1416    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4675  -41.0140    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1845  -38.9651    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3714  -38.2814    2.8957 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0777  -40.1963    3.9463 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9391  -42.1611    2.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8029  -40.6105    0.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5095  -38.5593    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2107  -37.1103    3.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6323  -34.9672    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9727  -35.5213    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7119  -39.7511    3.4677 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 18  1  0  0  0  0
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  6 12  1  0  0  0  0
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  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <MOLID> (1JDTA00)
1JDTA00

>  <SMILES_CANONICAL> (1JDTA00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1JDTA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000111000100000011001000001100010000000000000000110000000000011100000000000000000000011100000000000000000000000000000100011000000000000000000000000000000100000000000000001001100000000000001000000000000000110000000010000001011000000001100000000001011000000001100010000000000101110010000000001000000000000000001000100000000000010000000100011000000000100000000000000000000100000010000100100000001000000011110110000000000110000000100001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000010101000000000011000010000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000001000000111000000000000000000000001001000001000000000000100011000000000000000001100000000101000000000000000000000000101000000010000000011000000

>  <OB_MW> (1JDTA00)
297.09

>  <OB_logP> (1JDTA00)
-0.0281

>  <OB_PSA> (1JDTA00)
144.61

>  <OB_MR> (1JDTA00)
73.91

>  <OB_HBD> (1JDTA00)
3

>  <OB_HBA1> (1JDTA00)
8

>  <FUNCT_GROUPS> (1JDTA00)
   1   22.907  -39.328    3.133   5   0    11   8  13   7  12
   2   23.992  -39.777    1.287   6   0     8  11  16  10  15   9
   3   20.353  -37.153    2.715   3   3    17   3   6
   4   18.987  -39.953    3.107   3   4    20   1   2
   5   24.939  -42.161    2.380   1   7    14
   6   21.632  -34.967    1.177   1  14    18
   7   18.973  -35.521    0.613   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1JDTA00)
   1   2
   1   3
   2   5
   3   4
   3   6
   6   7

>  <FINDSITE_POCKET> (1JDTA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1JDTA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.1571  -38.8429    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1206  -37.4554    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7845  -36.3892    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2401  -36.3502    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2168  -37.1133    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0618  -39.2793    3.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3933  -40.2165    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3100  -41.0218    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1567  -39.4212   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9414  -39.0494    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0717  -38.4417    2.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8342  -40.3439    3.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8042  -42.1564    1.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680  -40.5756    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2805  -38.5889    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6893  -39.7993    1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8300  -37.5135    2.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6879  -34.9811    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
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  3 18  1  0  0  0  0
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  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <MOLID> (1JDVA00)
1JDVA00

>  <SMILES_CANONICAL> (1JDVA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1JDVA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (1JDVA00)
267.097

>  <OB_logP> (1JDVA00)
-1.3988

>  <OB_PSA> (1JDVA00)
139.54

>  <OB_MR> (1JDVA00)
62.6738

>  <OB_HBD> (1JDVA00)
4

>  <OB_HBA1> (1JDVA00)
8

>  <FUNCT_GROUPS> (1JDVA00)
   1   22.647  -39.461    2.677   5   0    10   7  12   6  11
   2   23.801  -39.801    0.880   6   0     7  10  15   9  14   8
   3   20.033  -37.376    2.074   3   3    17   2   5
   4   24.804  -42.156    1.958   1   7    13
   5   18.689  -39.799    1.521   1  14    16
   6   19.081  -35.093    0.535   1  14    18
   7   21.688  -34.981    1.151   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1JDVA00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1JDVA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1JDVA00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.8240  -40.7870    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2730  -39.5237    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8550  -38.1620    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7636  -36.7463    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2859  -36.9721    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8077  -37.3638    2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0232  -39.1504    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9214  -40.1202    4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3610  -40.1658    3.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3093  -40.9752    2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -39.7533    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7112  -39.1997    2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8400  -38.5437    3.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0088  -41.9463    2.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4865  -40.7245    0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8723  -38.9353    0.9404 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4647  -37.9461    2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1755  -35.3406    1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909  -35.8416    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2470  -40.0718   -0.3225 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 10 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <MOLID> (1NC1A00)
1NC1A00

>  <SMILES_CANONICAL> (1NC1A00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12	

>  <FINGERPRINT> (1NC1A00)
0000000000000000000000000000001000000001110000000000100000000000100000000000100000000000000000111000100000011001000001100000000000000000000110000000000011100000000000000000000011100000000000000000000000000000100001000000000000000000000000000000100000000000000001001100000000000001000000000000000110000000010000001011000000001000000000001011000000001100010000000000101110010000000001000000000000000001000010000000000010000000100011000000000100000000000000000000100000010000100100000001000000011110010000000000110000000100001000000000000000000000000000000000000000000000000010000000100111100000000000000000000000000000001000000001000000000001110000000000100000000000001000000001100000000000100000000111000000100111100000000000010101000000000011000010000000000000000101000001000000000000000001000000000011000000000000000000000000000010000000000000000010000010000000000001000000000000001000000111000000000000000000000001001000001000000000000100011000000000000000001100000000110000000000100000000000000101000000010000010011000000

>  <OB_MW> (1NC1A00)
296.094

>  <OB_logP> (1NC1A00)
0.5769

>  <OB_PSA> (1NC1A00)
131.72

>  <OB_MR> (1NC1A00)
76.115

>  <OB_HBD> (1NC1A00)
3

>  <OB_HBA1> (1NC1A00)
7

>  <FUNCT_GROUPS> (1NC1A00)
   1   22.547  -39.407    3.413   5   0    12   9   8   7  13
   2   23.593  -39.953    1.621   6   0     9  10  15  11  16  12
   3   19.685  -37.836    2.519   3   3    17   3   6
   4   18.162  -40.108    0.174   3   4    20   1   2
   5   25.009  -41.946    2.936   1   7    14
   6   21.176  -35.341    1.378   1  14    18
   7   18.391  -35.842    1.142   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1NC1A00)
   1   2
   1   3
   2   5
   3   4
   3   7
   6   7

>  <FINDSITE_POCKET> (1NC1A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1NC1A00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.5373  -39.2097    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3331  -37.7630    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1608  -36.7687    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3918  -36.4136    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1635  -37.2443    2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9502  -39.3719    3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3798  -40.2578    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3731  -41.0543    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2848  -39.4436    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9418  -39.0865    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9981  -38.5022    2.6445 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7398  -40.4124    3.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8783  -42.1888    2.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7962  -40.5980    0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3564  -38.6229    0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7098  -39.9892    1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7529  -37.5310    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3048  -35.6310    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5948  -35.0152    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 11  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
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  8 13  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <MOLID> (1ODIA00)
1ODIA00

>  <SMILES_CANONICAL> (1ODIA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1ODIA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (1ODIA00)
267.097

>  <OB_logP> (1ODIA00)
-1.3988

>  <OB_PSA> (1ODIA00)
139.54

>  <OB_MR> (1ODIA00)
62.6738

>  <OB_HBD> (1ODIA00)
4

>  <OB_HBA1> (1ODIA00)
8

>  <FUNCT_GROUPS> (1ODIA00)
   1   22.587  -39.522    2.883   5   0    10   7  12   6  11
   2   23.867  -39.831    1.145   6   0     7  10  15   9  14   8
   3   20.050  -37.514    2.101   3   3    17   2   5
   4   24.878  -42.189    2.239   1   7    13
   5   18.710  -39.989    1.482   1  14    16
   6   19.305  -35.631    0.109   1  14    18
   7   21.595  -35.015    1.383   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1ODIA00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1ODIA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1ODIA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.8298  -39.4502    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8066  -38.0692    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8113  -37.7104    2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6293  -39.6051    3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1674  -40.5734    2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1917  -41.4395    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1400  -40.1207    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6957  -39.5445    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -38.8957    2.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1399  -40.4114    1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4052  -38.0541    2.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7896  -35.7613    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4054  -35.6797    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <MOLID> (1PK7A00)
1PK7A00

>  <SMILES_CANONICAL> (1PK7A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1PK7A00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (1PK7A00)
267.097

>  <OB_logP> (1PK7A00)
-1.3988

>  <OB_PSA> (1PK7A00)
139.54

>  <OB_MR> (1PK7A00)
62.6738

>  <OB_HBD> (1PK7A00)
4

>  <OB_HBA1> (1PK7A00)
8

>  <FUNCT_GROUPS> (1PK7A00)
   1   22.327  -39.844    2.919   5   0    10   7  12   6  11
   2   23.681  -40.340    1.312   6   0     7  10  15   9  14   8
   3   19.647  -37.955    1.907   3   3    17   2   5
   4   24.711  -42.463    2.806   1   7    13
   5   18.140  -40.411    1.160   1  14    16
   6   18.790  -35.761    0.474   1  14    18
   7   21.405  -35.680    1.219   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1PK7A00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1PK7A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PK7A00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.3933  -39.1446   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1255  -37.8614    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7198  -39.2703    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0258  -39.8069   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2160  -41.1080    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2382  -40.3047    2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8303  -39.3366    3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1395  -36.5387    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8171  -36.5944    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7704  -38.6255    2.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0824  -38.9670    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5978  -40.8413    0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7712  -42.1185    2.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6644  -40.3368    3.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7278  -40.2979    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5268  -37.9277    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6659  -35.2047    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9765  -35.4872    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4564  -39.6307   -1.4850 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
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  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (1PK9A00)
1PK9A00

>  <SMILES_CANONICAL> (1PK9A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12	

>  <FINGERPRINT> (1PK9A00)
0000000000000000000000000000101000000001110000000001100000000000100000000001100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000101000000000000100011000000001100000000000000000000100011000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000010000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000001000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000010000000001000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000100001000000000001000000000100000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001011000000

>  <OB_MW> (1PK9A00)
285.087

>  <OB_logP> (1PK9A00)
-1.2597

>  <OB_PSA> (1PK9A00)
139.54

>  <OB_MR> (1PK9A00)
62.6318

>  <OB_HBD> (1PK9A00)
4

>  <OB_HBA1> (1PK9A00)
8

>  <FUNCT_GROUPS> (1PK9A00)
   1   22.431  -39.568    2.647   5   0     8  11   4   7  15
   2   23.657  -40.042    0.925   6   0     4  12   5  13   6   7
   3   19.808  -37.763    1.590   3   3    17   2   3
   4   24.771  -42.118    2.281   1   7    14
   5   24.456  -39.631   -1.485   1  13    20
   6   18.728  -40.298    0.325   1  14    16
   7   21.666  -35.205    1.160   1  14    18
   8   18.976  -35.487    0.316   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1PK9A00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   8
   7   8

>  <FINDSITE_POCKET> (1PK9A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PK9A00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.7552  -39.2426   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4191  -38.0516    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0637  -37.7412    2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8937  -39.4966    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1374  -39.8359   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3959  -41.3300    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4364  -40.5977    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0874  -39.7735    3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3308  -36.7529    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1202  -36.7547    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9839  -38.9450    2.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2146  -39.0672    0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7253  -40.9216    0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9858  -42.4046    1.9723 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105  -40.7675    3.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0904  -40.4297    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7469  -38.2446    2.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2165  -35.7083    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5116  -39.5111   -1.4353 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <MOLID> (1PKEA00)
1PKEA00

>  <SMILES_CANONICAL> (1PKEA00)
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)nc(F)nc12	

>  <FINGERPRINT> (1PKEA00)
0000000000000000000000000000101000000001110000000001100000000000000000000001100000000000000000001000100000001001000001100010000000000000000110000000000001100000000000000000000011000000000000000101000000000000100011000000001100000000000000000000100011000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000010000100000000000000000000100000010000100000000001000000011100100000000000110000000000001000000000000000100000000000000000000000000000001000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000010000000001000000101000000100101100000000000000001000000000010000000000000000000000101000001000000000000100001000000000001000000000100000000000000000010000000000000000000000010000000000001000000000000000000000110000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001011000000

>  <OB_MW> (1PKEA00)
269.092

>  <OB_logP> (1PKEA00)
-0.2305

>  <OB_PSA> (1PKEA00)
119.31

>  <OB_MR> (1PKEA00)
61.47

>  <OB_HBD> (1PKEA00)
3

>  <OB_HBA1> (1PKEA00)
7

>  <FUNCT_GROUPS> (1PKEA00)
   1   22.649  -39.912    2.717   5   0     8  11   4   7  15
   2   23.810  -40.197    0.932   6   0     4  12   5  13   6   7
   3   20.044  -38.036    1.843   3   3    17   2   3
   4   24.986  -42.405    1.972   1   7    14
   5   24.512  -39.511   -1.435   1  13    19
   6   19.090  -40.430    0.264   1  14    16
   7   19.217  -35.708    0.603   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1PKEA00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   7

>  <FINDSITE_POCKET> (1PKEA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PKEA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.4250  -38.9501   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2179  -37.7355    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7982  -37.5012    2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7029  -39.3726    4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6191  -40.3842    3.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828  -40.3264    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1906  -41.1816    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9858  -39.8405    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6459  -39.2951    1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1964  -36.4701    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1295  -36.5843    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6801  -38.6685    2.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5672  -40.8798    0.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0200  -38.9897    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7467  -42.2023    2.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0955  -40.1901    0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5160  -38.0439    2.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2085  -35.1881    2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4312  -35.3528    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
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  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <MOLID> (1PR5A00)
1PR5A00

>  <SMILES_CANONICAL> (1PR5A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12	

>  <FINGERPRINT> (1PR5A00)
0000000000000000000000000000001000000001110000000000100000000000100000000000100000000000000000001000100000001001000001100000000000000000001110000000000011100000000000000000000011000000000000000000000000000000100001000000000000000000000000000000100000000000000000000000000000000001000000000000000110000000000000001011000000001000000000000000000000001100010000000000000110010000000001000000000000000000000010000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000000000000000000000000000000000000010000000100111100000000000000000000000000000001000000001000000000001110000000000100000000000001000000001100000000000100000000111000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000011000000000000000000000000000010000000000000000010000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000110000000000100000000000000000000000000000010011000000

>  <OB_MW> (1PR5A00)
266.102

>  <OB_logP> (1PR5A00)
-0.7938

>  <OB_PSA> (1PR5A00)
126.65

>  <OB_MR> (1PR5A00)
64.8788

>  <OB_HBD> (1PR5A00)
4

>  <OB_HBA1> (1PR5A00)
7

>  <FUNCT_GROUPS> (1PR5A00)
   1   22.344  -39.579    3.085   5   0     9   6   5   4  12
   2   23.609  -40.078    1.422   6   0     6   7  13   8  14   9
   3   19.811  -37.788    1.823   3   3    17   2   3
   4   24.747  -42.202    2.873   1   7    15
   5   19.095  -40.190    0.472   1  14    16
   6   21.208  -35.188    2.038   1  14    18
   7   19.431  -35.353    0.075   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1PR5A00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1PR5A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PR5A00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.9324  -41.4887    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3804  -40.8162    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4190  -39.3429    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6600  -41.2552    4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3065  -41.1465    2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6669  -40.1962    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7359  -36.6303    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2354  -37.2324   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6979  -41.9204    2.1446 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
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  4 18  1  0  0  0  0
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 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <MOLID> (1SD2A00)
1SD2A00

>  <SMILES_CANONICAL> (1SD2A00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12	

>  <FINGERPRINT> (1SD2A00)
0000000000000000000000000000001000000001110000000000100000000000100000000000100000000000000000111000100000011001000001100000000000000000000110000000000011100000000000000000000011100000000000000000000000000000100001000000000000000000000000000000100000000000000001001100000000000001000000000000000110000000010000001011000000001000000000001011000000001100010000000000101110010000000001000000000000000001000010000000000010000000100011000000000100000000000000000000100000010000100100000001000000011110010000000000110000000100001000000000000000000000000000000000000000000000000010000000100111100000000000000000000000000000001000000001000000000001110000000000100000000000001000000001100000000000100000000111000000100111100000000000010101000000000011000010000000000000000101000001000000000000000001000000000011000000000000000000000000000010000000000000000010000010000000000001000000000000001000000111000000000000000000000001001000001000000000000100011000000000000000001100000000110000000000100000000000000101000000010000010011000000

>  <OB_MW> (1SD2A00)
296.094

>  <OB_logP> (1SD2A00)
0.5769

>  <OB_PSA> (1SD2A00)
131.72

>  <OB_MR> (1SD2A00)
76.115

>  <OB_HBD> (1SD2A00)
3

>  <OB_HBA1> (1SD2A00)
7

>  <FUNCT_GROUPS> (1SD2A00)
   1   23.354  -40.511    3.087   5   0    12   9   8   7  13
   2   24.733  -40.791    1.462   6   0     9  10  15  11  16  12
   3   20.337  -39.073    2.075   3   3    17   3   6
   4   18.466  -41.592    1.853   3   4    20   1   2
   5   26.165  -42.721    2.891   1   7    14
   6   21.736  -36.630    0.836   1  14    18
   7   19.235  -37.232   -0.039   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1SD2A00)
   1   2
   1   3
   2   5
   3   4
   3   7
   6   7

>  <FINDSITE_POCKET> (1SD2A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1SD2A00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.1971  -39.0816   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8852  -37.7395    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6805  -36.2457    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3800  -37.2561    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4745  -39.0680    3.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8400  -39.8996    2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8140  -40.6573    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2846  -38.8519    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3577  -38.2927    2.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3450  -40.0111    3.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4319  -41.6965    2.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1562  -40.3434    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5996  -38.5097    0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1250  -37.7618    1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7847  -35.5221   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3714  -34.9246    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <MOLID> (1VHWA00)
1VHWA00

>  <SMILES_CANONICAL> (1VHWA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1VHWA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (1VHWA00)
267.097

>  <OB_logP> (1VHWA00)
-1.3988

>  <OB_PSA> (1VHWA00)
139.54

>  <OB_MR> (1VHWA00)
62.6738

>  <OB_HBD> (1VHWA00)
4

>  <OB_HBA1> (1VHWA00)
8

>  <FUNCT_GROUPS> (1VHWA00)
   1   22.048  -39.221    2.627   5   0    10   7  12   6  11
   2   23.212  -39.581    0.926   6   0     7  10  15   9  14   8
   3   19.430  -37.604    1.569   3   3    17   2   5
   4   24.432  -41.697    2.208   1   7    13
   5   18.470  -40.129    0.526   1  14    16
   6   18.785  -35.522   -0.432   1  14    18
   7   20.371  -34.925    1.604   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1VHWA00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (1VHWA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1VHWA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.3095  -38.9047    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9653  -37.5740    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5295  -37.0681    2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3009  -39.0577    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7135  -39.7558    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6643  -40.9887    2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6846  -40.0865    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2726  -38.9741    4.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9180  -36.2864    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7479  -36.3777    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3474  -38.3112    2.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7899  -38.8466    0.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1614  -40.7978    1.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1144  -42.0106    3.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0172  -40.0202    4.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5646  -39.9789    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2022  -37.5526    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2265  -39.6340   -0.6531 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 18  1  0  0  0  0
M  END
>  <MOLID> (1Z34A00)
1Z34A00

>  <SMILES_CANONICAL> (1Z34A00)
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)nc(F)nc12	

>  <FINGERPRINT> (1Z34A00)
0000000000000000000000000000101000000001110000000001100000000000000000000001100000000000000000001000100000001001000001100010000000000000000110000000000001100000000000000000000011000000000000000101000000000000100011000000001100000000000000000000100011000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000010000100000000000000000000100000010000100000000001000000011100100000000000110000000000001000000000000000100000000000000000000000000000001000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000010000000001000000101000000100101100000000000000001000000000010000000000000000000000101000001000000000000100001000000000001000000000100000000000000000010000000000000000000000010000000000001000000000000000000000110000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001011000000

>  <OB_MW> (1Z34A00)
269.092

>  <OB_logP> (1Z34A00)
-0.2305

>  <OB_PSA> (1Z34A00)
119.31

>  <OB_MR> (1Z34A00)
61.47

>  <OB_HBD> (1Z34A00)
3

>  <OB_HBA1> (1Z34A00)
7

>  <FUNCT_GROUPS> (1Z34A00)
   1   21.909  -39.282    3.307   5   0     8  11   4   7  15
   2   23.232  -39.917    1.716   6   0     4  12   5  13   6   7
   3   19.529  -37.413    1.916   3   3    17   2   3
   4   24.114  -42.011    3.206   1   7    14
   5   24.227  -39.634   -0.653   1  13    19
   6   18.565  -39.979    0.661   1  14    16
   7   18.881  -35.271    0.308   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1Z34A00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   7

>  <FINDSITE_POCKET> (1Z34A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z34A00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.3437  -38.9602    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8849  -37.6334    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3039  -37.0233    2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1692  -38.9247    2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6422  -39.5512    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5939  -40.8070    2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5710  -39.9472    2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0707  -38.8916    3.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1542  -38.2220    2.8275 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6766  -38.6731    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1157  -40.5922    1.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8659  -39.9135    4.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6349  -40.0920    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0330  -37.5712    2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0540  -34.7684    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6990  -35.2978    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1854  -39.4139   -0.7107 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
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  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 19  1  0  0  0  0
M  END
>  <MOLID> (1Z35A00)
1Z35A00

>  <SMILES_CANONICAL> (1Z35A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12	

>  <FINGERPRINT> (1Z35A00)
0000000000000000000000000000101000000001110000000001100000000000100000000001100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000101000000000000100011000000001100000000000000000000100011000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000010000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000001000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000010000000001000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000100001000000000001000000000100000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001011000000

>  <OB_MW> (1Z35A00)
285.087

>  <OB_logP> (1Z35A00)
-1.2597

>  <OB_PSA> (1Z35A00)
139.54

>  <OB_MR> (1Z35A00)
62.6318

>  <OB_HBD> (1Z35A00)
4

>  <OB_HBA1> (1Z35A00)
8

>  <FUNCT_GROUPS> (1Z35A00)
   1   21.750  -39.173    3.233   5   0     8  11   4   7  15
   2   23.142  -39.743    1.646   6   0     4  12   5  13   6   7
   3   19.370  -37.425    1.770   3   3    17   2   3
   4   24.051  -41.814    3.174   1   7    14
   5   24.185  -39.414   -0.711   1  13    20
   6   18.635  -40.092    0.562   1  14    16
   7   21.054  -34.768    1.515   1  14    18
   8   18.699  -35.298    0.126   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Z35A00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   8
   7   8

>  <FINDSITE_POCKET> (1Z35A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z35A00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.3667  -38.8156    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8247  -37.5477    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987  -36.2613    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8182  -36.3156    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4534  -37.0600    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3778  -38.8213    3.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8496  -39.7917    2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7977  -40.5922    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5802  -39.3310    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2835  -38.7503    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3731  -38.1752    2.7606 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2751  -39.8059    3.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3617  -41.6008    2.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1329  -40.3347    0.8028 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6743  -38.5485    0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6780  -39.9486    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1061  -37.5398    2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7344  -35.1173    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3239  -35.0047    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <MOLID> (1Z37A00)
1Z37A00

>  <SMILES_CANONICAL> (1Z37A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1Z37A00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (1Z37A00)
267.097

>  <OB_logP> (1Z37A00)
-1.3988

>  <OB_PSA> (1Z37A00)
139.54

>  <OB_MR> (1Z37A00)
62.6738

>  <OB_HBD> (1Z37A00)
4

>  <OB_HBA1> (1Z37A00)
8

>  <FUNCT_GROUPS> (1Z37A00)
   1   22.018  -39.064    3.070   5   0    10   7  12   6  11
   2   23.229  -39.552    1.368   6   0     7  10  15   9  14   8
   3   19.426  -37.399    1.877   3   3    17   2   5
   4   24.362  -41.601    2.736   1   7    13
   5   18.678  -39.949    0.706   1  14    16
   6   18.734  -35.117    0.755   1  14    18
   7   21.324  -35.005    1.403   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Z37A00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1Z37A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z37A00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.8277  -40.8213    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2542  -39.4940    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8567  -38.1223    1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7843  -36.7430    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2876  -36.9137    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8640  -37.3619    2.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1174  -39.1624    4.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4079  -40.1904    2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3353  -41.0232    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7948  -39.7901    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7489  -39.2127    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9012  -38.5494    3.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073  -40.1437    4.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0180  -42.0063    2.8053 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4986  -40.7819    0.8173 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8913  -38.9526    0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5203  -37.9730    2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1518  -35.3169    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4794  -35.7260    1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655  -40.0430   -0.2556 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <MOLID> (1Z5OA00)
1Z5OA00

>  <SMILES_CANONICAL> (1Z5OA00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (1Z5OA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000111000100000011001000001100010000000000000000110000000000011100000000000000000000011100000000000000000000000000000100011000000000000000000000000000000100000000000000001001100000000000001000000000000000110000000010000001011000000001100000000001011000000001100010000000000101110010000000001000000000000000001000100000000000010000000100011000000000100000000000000000000100000010000100100000001000000011110110000000000110000000100001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000010101000000000011000010000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000001000000111000000000000000000000001001000001000000000000100011000000000000000001100000000101000000000000000000000000101000000010000000011000000

>  <OB_MW> (1Z5OA00)
297.09

>  <OB_logP> (1Z5OA00)
-0.0281

>  <OB_PSA> (1Z5OA00)
144.61

>  <OB_MR> (1Z5OA00)
73.91

>  <OB_HBD> (1Z5OA00)
3

>  <OB_HBA1> (1Z5OA00)
8

>  <FUNCT_GROUPS> (1Z5OA00)
   1   22.625  -39.445    3.317   5   0    11   8  13   7  12
   2   23.618  -39.985    1.468   6   0     8  11  16  10  15   9
   3   19.724  -37.834    2.531   3   3    17   3   6
   4   18.113  -40.092    0.243   3   4    20   1   2
   5   25.018  -42.006    2.805   1   7    14
   6   21.152  -35.317    1.385   1  14    18
   7   18.479  -35.726    1.217   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Z5OA00)
   1   2
   1   3
   2   5
   3   4
   3   7
   6   7

>  <FINDSITE_POCKET> (1Z5OA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z5OA00)
1

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.9884  -40.6577    2.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9856  -40.3485    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6567  -39.1133    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6323  -37.8517    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1896  -38.2434    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8174  -38.4418    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1033  -39.9802    3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6699  -40.6916    2.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7708  -41.3547    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3355  -40.0853    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9896  -39.7732    1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9592  -39.3357    2.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0995  -40.7852    3.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4916  -42.2849    2.5511 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0673  -41.0117    0.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2542  -39.4072    0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7799  -39.5086    2.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9393  -36.4268    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3408  -37.0542    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3337  -41.5815    2.1114 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <MOLID> (2A8YA00)
2A8YA00

>  <SMILES_CANONICAL> (2A8YA00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (2A8YA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000111000100000011001000001100010000000000000000110000000000011100000000000000000000011100000000000000000000000000000100011000000000000000000000000000000100000000000000001001100000000000001000000000000000110000000010000001011000000001100000000001011000000001100010000000000101110010000000001000000000000000001000100000000000010000000100011000000000100000000000000000000100000010000100100000001000000011110110000000000110000000100001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000010101000000000011000010000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000001000000111000000000000000000000001001000001000000000000100011000000000000000001100000000101000000000000000000000000101000000010000000011000000

>  <OB_MW> (2A8YA00)
297.09

>  <OB_logP> (2A8YA00)
-0.0281

>  <OB_PSA> (2A8YA00)
144.61

>  <OB_MR> (2A8YA00)
73.91

>  <OB_HBD> (2A8YA00)
3

>  <OB_HBA1> (2A8YA00)
8

>  <FUNCT_GROUPS> (2A8YA00)
   1   23.750  -40.110    2.902   5   0    11   8  13   7  12
   2   25.022  -40.378    1.201   6   0     8  11  16  10  15   9
   3   20.754  -39.070    2.017   3   3    17   3   6
   4   18.185  -41.119    2.022   3   4    20   1   2
   5   26.492  -42.285    2.551   1   7    14
   6   21.939  -36.427    0.844   1  14    18
   7   19.341  -37.054    0.224   1  14    19

>  <FUNCT_GROUPS_CONNECT> (2A8YA00)
   1   2
   1   3
   2   5
   3   4
   3   7
   6   7

>  <FINDSITE_POCKET> (2A8YA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2A8YA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.6768  -41.5762    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1542  -40.1131    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6488  -39.2301    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0532  -38.7700    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0597  -39.0518    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9428  -40.7607    3.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9495  -41.5003    2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2481  -42.1934    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1051  -40.8324    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2614  -40.5144    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0380  -40.0459    2.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1308  -41.6599    3.9760 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9327  -43.1606    3.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7910  -41.8677    0.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8226  -40.1643    0.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4086  -42.2608    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7414  -39.5151    2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7436  -38.1538    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2618  -37.4006    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <MOLID> (3F8WA00)
3F8WA00

>  <SMILES_CANONICAL> (3F8WA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (3F8WA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (3F8WA00)
267.097

>  <OB_logP> (3F8WA00)
-1.3988

>  <OB_PSA> (3F8WA00)
139.54

>  <OB_MR> (3F8WA00)
62.6738

>  <OB_HBD> (3F8WA00)
4

>  <OB_HBA1> (3F8WA00)
8

>  <FUNCT_GROUPS> (3F8WA00)
   1   22.847  -40.894    3.018   5   0    10   7  12   6  11
   2   24.544  -41.170    1.350   6   0     7  10  15   9  14   8
   3   19.961  -39.556    2.046   3   3    17   2   5
   4   25.933  -43.161    3.092   1   7    13
   5   19.409  -42.261    2.465   1  14    16
   6   18.744  -38.154    0.014   1  14    18
   7   21.262  -37.401    0.352   1  14    19

>  <FUNCT_GROUPS_CONNECT> (3F8WA00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (3F8WA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3F8WA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.7342  -39.8852    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7309  -39.9260    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3420  -40.7090    3.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4762  -41.4821    2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5597  -41.0628    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5239  -42.5925    1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4865  -42.3680    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0593  -42.3129    4.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5371  -39.2197    3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4096  -38.7044    2.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6142  -41.4659    3.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5286  -40.8386    1.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5545  -41.9293    0.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4900  -43.4688    2.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2106  -42.8729    3.7689 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <MOLID> (3GGSA00)
3GGSA00

>  <SMILES_CANONICAL> (3GGSA00)
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)nc(F)nc12	

>  <FINGERPRINT> (3GGSA00)
0000000000000000000000000000101000000001110000000001100000000000000000000001100000000000000000001000100000001001000001100010000000000000000110000000000001100000000000000000000011000000000000000101000000000000100011000000001100000000000000000000100011000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000011100010000010000100000000000000000000100000010000100000000001000000011100100000000000110000000000001000000000000000100000000000000000000000000000001000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000001000000001000010000000001000000101000000100101100000000000000001000000000010000000000000000000000101000001000000000000100001000000000001000000000100000000000000000010000000000000000000000010000000000001000000000000000000000110000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001011000000

>  <OB_MW> (3GGSA00)
269.092

>  <OB_logP> (3GGSA00)
-0.2305

>  <OB_PSA> (3GGSA00)
119.31

>  <OB_MR> (3GGSA00)
61.47

>  <OB_HBD> (3GGSA00)
3

>  <OB_HBA1> (3GGSA00)
7

>  <FUNCT_GROUPS> (3GGSA00)
   1   23.560  -42.105    3.217   5   0     8  11   4   7  15
   2   24.522  -41.695    1.323   6   0     4  12   5  13   6   7
   3   20.503  -40.615    2.477   3   3    17   2   3
   4   26.490  -43.469    2.041   1   7    14
   5   24.572  -40.410   -1.000   1  13    19
   6   18.982  -38.749   -0.170   1  14    16
   7   19.481  -37.942    3.209   1  14    18

>  <FUNCT_GROUPS_CONNECT> (3GGSA00)
   1   2
   1   3
   2   4
   2   5
   3   7
   6   7

>  <FINDSITE_POCKET> (3GGSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3GGSA00)
1

$$$$

 FINDSITE201031013D

 17 19  0  0  0  0  0  0  0  0999 V2000
   18.7866  -37.8357    2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4627  -37.4858    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0916  -35.6975    1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <MOLID> (3LGSA00)
3LGSA00

>  <SMILES_CANONICAL> (3LGSA00)
O[C@@H]1CO[C@H]([C@@H]1O)n1cnc2c(N)ncnc12	

>  <FINGERPRINT> (3LGSA00)
0000000000000000000000000000101000000000110000000001100000000000100000000000100000000000000000001000100000001001000001100010000000000000000110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000100000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110010000000001000000000000000000000100000000000000000000100010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000000000000000000000001100111000000000000000000000010000000001000000001000000000001100000000000100000000000000000000001000000000000000000000101000000100111100000000000000001000000000011000000000000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000001000000000000100011000000000000000001100000000101000000000000000000000000000000000000000000011000000

>  <OB_MW> (3LGSA00)
237.086

>  <OB_logP> (3LGSA00)
-0.7597

>  <OB_PSA> (3LGSA00)
119.31

>  <OB_MR> (3LGSA00)
56.705

>  <OB_HBD> (3LGSA00)
3

>  <OB_HBA1> (3LGSA00)
7

>  <FUNCT_GROUPS> (3LGSA00)
   1   22.735  -39.560    3.642   5   0     9   6  11   5  10
   2   24.073  -39.742    1.921   6   0     6   9  14   8  13   7
   3   19.882  -37.704    3.297   3   3    15   1   4
   4   25.416  -41.965    2.978   1   7    12
   5   18.797  -36.372    0.814   1  14    16
   6   21.092  -35.697    1.634   1  14    17

>  <FUNCT_GROUPS_CONNECT> (3LGSA00)
   1   2
   1   3
   2   4
   3   6
   5   6

>  <FINDSITE_POCKET> (3LGSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3LGSA00)
1

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   23.3472  -40.5908    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3688  -37.4496    0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530  -38.0859   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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  8 17  1  0  0  0  0
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  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (1A9SA00)
1A9SA00

>  <SMILES_CANONICAL> (1A9SA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1A9SA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000100011000000010000000000000000000000000000000000000001100100000000000001000000001000000110000000000000001011000000001100000000001000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000000000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000000000000001000000000001100000000000100000000001001000000001000000000000000000000101000000100111100000000000000001000000000011000011000000000000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000000000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001010000000

>  <OB_MW> (1A9SA00)
268.081

>  <OB_logP> (1A9SA00)
-2.2689

>  <OB_PSA> (1A9SA00)
133.49

>  <OB_MR> (1A9SA00)
61.0951

>  <OB_HBD> (1A9SA00)
4

>  <OB_HBA1> (1A9SA00)
7

>  <FUNCT_GROUPS> (1A9SA00)
   1   22.981  -40.796    2.957   5   0     1   4  14   5  11
   2   24.360  -41.310    1.392   6   0     1  12   2  13   3   4
   3   20.103  -39.469    1.922   3   3    17   7   8
   4   25.292  -42.781    2.704   2   6     3  15
   5   18.866  -41.917    2.546   1  14    16
   6   21.369  -37.450    0.069   1  14    18
   7   18.853  -38.086   -0.386   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1A9SA00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (1A9SA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1A9SA00)
2

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.3422  -38.7422   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0135  -39.3762   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7913  -41.8316    2.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <MOLID> (1JE1A00)
1JE1A00

>  <SMILES_CANONICAL> (1JE1A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)nc(N)[nH]c12	

>  <FINGERPRINT> (1JE1A00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000101111000000010000000000000000000000100000000000000001100100000000000001000000001000000110000000000000001111000000001100000000001000000000001100010000000000000110010000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000001000000001000000000001100000000000100000000001001000000001110000000000000000000101000000100111100000000000100001000000000011000111000000001000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000001000000000000100011000010000000000001100000000101000000000000000000010000000000000000000001010000000

>  <OB_MW> (1JE1A00)
283.092

>  <OB_logP> (1JE1A00)
-2.1055

>  <OB_PSA> (1JE1A00)
159.51

>  <OB_MR> (1JE1A00)
65.4995

>  <OB_HBD> (1JE1A00)
5

>  <OB_HBA1> (1JE1A00)
8

>  <FUNCT_GROUPS> (1JE1A00)
   1   22.452  -39.139    2.687   5   0    10   7  12   6  11
   2   23.655  -39.637    0.918   6   0     7  10  15   9  13   8
   3   19.887  -37.320    1.675   3   3    17   2   5
   4   24.545  -41.376    1.964   2   6     8  20
   5   24.449  -39.150   -1.661   1   7    14
   6   18.916  -39.803    0.786   1  14    16
   7   19.086  -35.067    0.261   1  14    18
   8   21.602  -34.857    1.191   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1JE1A00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   7
   7   8

>  <FINDSITE_POCKET> (1JE1A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1JE1A00)
2

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   23.2887  -38.4897    0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6334  -39.9321    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6861  -37.5285    2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2352  -35.5619    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5485  -34.9517    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0022  -41.8656    2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
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  8 20  2  0  0  0  0
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  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <MOLID> (1ODJA00)
1ODJA00

>  <SMILES_CANONICAL> (1ODJA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (1ODJA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000101111000000010000000000000000000000100000000000000001100100000000000001000000001000000110000000000000001111000000001100000000001000000000001100010000000000000110010000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000001000000001000000000001100000000000100000000001001000000001110000000000000000000101000000100111100000000000100001000000000011000111000000001000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000001000000000000100011000010000000000001100000000101000000000000000000010000000000000000000001010000000

>  <OB_MW> (1ODJA00)
283.092

>  <OB_logP> (1ODJA00)
-2.1055

>  <OB_PSA> (1ODJA00)
159.51

>  <OB_MR> (1ODJA00)
65.4995

>  <OB_HBD> (1ODJA00)
5

>  <OB_HBA1> (1ODJA00)
8

>  <FUNCT_GROUPS> (1ODJA00)
   1   22.603  -39.361    2.826   5   0    10   7  12   6  11
   2   23.860  -39.645    1.112   6   0     7  10  15   9  13   8
   3   19.987  -37.491    1.976   3   3    17   2   5
   4   24.761  -41.430    2.027   2   6     8  20
   5   24.713  -38.946   -1.279   1   7    14
   6   18.633  -39.932    1.295   1  14    16
   7   19.235  -35.562    0.038   1  14    18
   8   21.549  -34.952    1.320   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1ODJA00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   7
   7   8

>  <FINDSITE_POCKET> (1ODJA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1ODJA00)
2

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   22.7660  -39.0603    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1787  -39.6016   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1887  -41.0505    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1916  -40.1497    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6701  -39.0855    3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2984  -38.9904    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0960  -37.6576    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0188  -37.1985    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1289  -36.3664    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7800  -36.4705    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8009  -38.3882    2.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2329  -38.7497    0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6354  -40.6972    0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5273  -40.1725    3.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6655  -42.0497    2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6685  -37.7410    2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4624  -35.0121    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626  -35.3035    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (1PR0A00)
1PR0A00

>  <SMILES_CANONICAL> (1PR0A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1PR0A00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000100011000000010000000000000000000000000000000000000001100100000000000001000000001000000110000000000000001011000000001100000000001000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000000000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000000000000001000000000001100000000000100000000001001000000001000000000000000000000101000000100111100000000000000001000000000011000011000000000000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000000000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001010000000

>  <OB_MW> (1PR0A00)
268.081

>  <OB_logP> (1PR0A00)
-2.2689

>  <OB_PSA> (1PR0A00)
133.49

>  <OB_MR> (1PR0A00)
61.0951

>  <OB_HBD> (1PR0A00)
4

>  <OB_HBA1> (1PR0A00)
7

>  <FUNCT_GROUPS> (1PR0A00)
   1   22.377  -39.365    2.777   5   0     1   4  14   5  11
   2   23.711  -39.876    1.123   6   0     1  12   2  13   3   4
   3   19.902  -37.553    1.743   3   3    17   7   8
   4   24.461  -41.621    2.221   2   6     3  15
   5   18.646  -40.063    0.704   1  14    16
   6   21.462  -35.012    1.241   1  14    18
   7   18.963  -35.303    0.347   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1PR0A00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (1PR0A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PR0A00)
2

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   23.6223  -40.8989    1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9718  -41.2324    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2074  -41.8976    2.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6298  -41.0938    4.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3571  -40.9422    2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1615  -39.6553    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5667  -39.3333    2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2318  -38.8546    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6958  -39.2157    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6338  -40.4402    2.8145 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9572  -40.5148    0.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5889  -42.2350    0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6205  -42.0167    3.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8841  -43.5820    2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2902  -39.9159    3.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4724  -37.3976    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085  -38.0558    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
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  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (1RCTA00)
1RCTA00

>  <SMILES_CANONICAL> (1RCTA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1RCTA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000100011000000010000000000000000000000000000000000000001100100000000000001000000001000000110000000000000001011000000001100000000001000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000000000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000000000000001000000000001100000000000100000000001001000000001000000000000000000000101000000100111100000000000000001000000000011000011000000000000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000000000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001010000000

>  <OB_MW> (1RCTA00)
268.081

>  <OB_logP> (1RCTA00)
-2.2689

>  <OB_PSA> (1RCTA00)
133.49

>  <OB_MR> (1RCTA00)
61.0951

>  <OB_HBD> (1RCTA00)
4

>  <OB_HBA1> (1RCTA00)
7

>  <FUNCT_GROUPS> (1RCTA00)
   1   23.329  -41.267    3.119   5   0     1   4  14   5  11
   2   24.611  -41.560    1.436   6   0     1  12   2  13   3   4
   3   20.334  -39.662    2.615   3   3    17   7   8
   4   25.619  -43.179    2.512   2   6     3  15
   5   17.921  -41.228    3.421   1  14    16
   6   21.472  -37.398    0.947   1  14    18
   7   18.909  -38.056    0.256   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1RCTA00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1RCTA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RCTA00)
2

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.0555  -41.3364    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1544  -39.7931    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6462  -39.0938    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2343  -38.8509    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4815  -39.1916    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4022  -41.0146    4.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1519  -41.7365    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3239  -42.4643    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1114  -40.9322    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855  -40.7384    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4547  -40.2661    2.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4807  -41.9883    4.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7140  -41.9577    1.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6592  -40.5474   -0.8207 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0396  -40.3026    0.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1374  -41.9723    3.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1773  -39.5688    3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9210  -37.8264    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6505  -37.4366    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9301  -43.4124    2.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
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  8 13  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <MOLID> (1RFGA00)
1RFGA00

>  <SMILES_CANONICAL> (1RFGA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (1RFGA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000101111000000010000000000000000000000100000000000000001100100000000000001000000001000000110000000000000001111000000001100000000001000000000001100010000000000000110010000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000001000000001000000000001100000000000100000000001001000000001110000000000000000000101000000100111100000000000100001000000000011000111000000001000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000001000000000000100011000010000000000001100000000101000000000000000000010000000000000000000001010000000

>  <OB_MW> (1RFGA00)
283.092

>  <OB_logP> (1RFGA00)
-2.1055

>  <OB_PSA> (1RFGA00)
159.51

>  <OB_MR> (1RFGA00)
65.4995

>  <OB_HBD> (1RFGA00)
5

>  <OB_HBA1> (1RFGA00)
8

>  <FUNCT_GROUPS> (1RFGA00)
   1   23.200  -41.147    3.239   5   0    10   7  12   6  11
   2   24.666  -41.344    1.636   6   0     7  10  15   9  13   8
   3   20.262  -39.523    2.741   3   3    17   2   5
   4   25.670  -43.006    2.717   2   6     8  20
   5   25.659  -40.547   -0.821   1   7    14
   6   19.137  -41.972    3.498   1  14    16
   7   18.921  -37.826    0.639   1  14    18
   8   21.651  -37.437    0.986   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1RFGA00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   7
   7   8

>  <FINDSITE_POCKET> (1RFGA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RFGA00)
2

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   22.2972  -38.8854    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5444  -39.2337   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8715  -40.6916    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9083  -39.9561    2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4715  -39.0808    3.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5459  -39.1481    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0451  -37.8006    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5228  -37.2053    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9037  -36.3579    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7797  -36.5874    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4150  -38.3714    2.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6333  -38.5606    0.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1953  -40.3262    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3786  -40.0473    3.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4259  -41.6470    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1713  -37.6405    2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9499  -34.9743    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038  -35.4573    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
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  3 13  1  0  0  0  0
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  4 14  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (1Z38A00)
1Z38A00

>  <SMILES_CANONICAL> (1Z38A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1Z38A00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000100011000000010000000000000000000000000000000000000001100100000000000001000000001000000110000000000000001011000000001100000000001000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000000000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000000000000001000000000001100000000000100000000001001000000001000000000000000000000101000000100111100000000000000001000000000011000011000000000000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000000000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001010000000

>  <OB_MW> (1Z38A00)
268.081

>  <OB_logP> (1Z38A00)
-2.2689

>  <OB_PSA> (1Z38A00)
133.49

>  <OB_MR> (1Z38A00)
61.0951

>  <OB_HBD> (1Z38A00)
4

>  <OB_HBA1> (1Z38A00)
7

>  <FUNCT_GROUPS> (1Z38A00)
   1   22.082  -39.264    2.888   5   0     1   4  14   5  11
   2   23.251  -39.600    1.112   6   0     1  12   2  13   3   4
   3   19.539  -37.558    1.854   3   3    17   7   8
   4   24.188  -41.237    2.072   2   6     3  15
   5   18.755  -40.195    0.834   1  14    16
   6   20.950  -34.974    1.588   1  14    18
   7   18.904  -35.457    0.197   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Z38A00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (1Z38A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z38A00)
2

$$$$

 FINDSITE201031013D

 18 20  0  0  0  0  0  0  0  0999 V2000
   23.9792  -40.7347    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7516  -39.4700   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383  -38.9114    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -39.9223    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5272  -38.9006    3.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8424  -37.6463    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2655  -38.9573    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3592  -40.5074    0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8288  -38.7178    0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5301  -38.3039    2.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7134  -40.0555    0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  2  0  0  0  0
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  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <MOLID> (1Z39A00)
1Z39A00

>  <SMILES_CANONICAL> (1Z39A00)
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1Z39A00)
0000000000000000000000000000101000000001110000000001100000000000000000000000100000000000000000001000000000000001000001100000000000000000000110000000000001100000000000000000000011000001010000000000000000000000100011000000010000000000000000000000000000000000000001100100000000000001000000001000000110000000000000001011000000001100000000001000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000000000000011100100000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000000000000001000000000001100000000000100000000001001000000001000000000000000000000101000000100101100000000000000001000000000010000011000000000000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000110000000000000000000000100001000000000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001010000000

>  <OB_MW> (1Z39A00)
252.086

>  <OB_logP> (1Z39A00)
-1.2397

>  <OB_PSA> (1Z39A00)
113.26

>  <OB_MR> (1Z39A00)
59.9333

>  <OB_HBD> (1Z39A00)
3

>  <OB_HBA1> (1Z39A00)
6

>  <FUNCT_GROUPS> (1Z39A00)
   1   22.171  -39.179    2.945   5   0     4   3  14   5  13
   2   23.404  -39.706    1.261   6   0     1  11   2  12   3   4
   3   19.547  -37.510    1.761   3   3    16   6   9
   4   24.281  -41.247    2.416   2   6     1  15
   5   18.967  -35.208    0.669   1  14    17
   6   18.713  -40.056    0.846   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1Z39A00)
   1   2
   1   3
   2   4
   3   5
   3   6

>  <FINDSITE_POCKET> (1Z39A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z39A00)
2

$$$$

 FINDSITE201031013D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   19.0142  -42.5286    2.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9459  -39.7541    2.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0878  -35.2218    1.9655 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 15  2  0  0  0  0
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 12 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <MOLID> (2AI1A00)
2AI1A00

>  <SMILES_CANONICAL> (2AI1A00)
OC[C@H]1O[C@H]([C@@H]2O[C@@H](O[C@H]12)CP(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (2AI1A00)
0000000000000000000000000000101000000001110000000001101000000000100000000000100000000000000000001000000011000001000001110000000000000000001110000000000011100000000000000000000011000001010001000000000000000000101111000000010000001000000000000000100001000000000001100110000000100001000000001000000110000000000000001111000000101100000000001000000000001100010000000000000110010000000100000000000000000000100100000000000000000011110010100000000100000000000000000000100000010000100000000001000000111110110100000000110000000000001000000000000000101000000000000000000010000000000000000001100111000000100000000000000001011100001000000001000000000001100000000001100000000001001000000001110100010000000000000101000000100111100000000000100001000000000011000111000000001000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000011010000000101010000000111000000000000000100000100001000001010000000000100011000010000000000001100000011101000000000000000000010000000000000001000001010000001

>  <OB_MW> (2AI1A00)
389.074

>  <OB_logP> (2AI1A00)
-1.5395

>  <OB_PSA> (2AI1A00)
204.85

>  <OB_MR> (2AI1A00)
83.833

>  <OB_HBD> (2AI1A00)
5

>  <OB_HBA1> (2AI1A00)
11

>  <FUNCT_GROUPS> (2AI1A00)
   1   22.954  -41.144    2.838   5   0    10   9  14   8  13
   2   24.409  -41.402    1.252   6   0     9  12  17  11  15  10
   3   19.202  -38.618    0.094   3   3    21   2   4
   4   20.376  -37.986    0.372   3   3    22   2   3
   5   20.116  -39.834    2.098   3   3    24   5   7
   6   25.368  -42.907    2.387   2   6    12  25
   7   25.478  -40.575   -1.106   1   7    16
   8   19.109  -34.922    2.045   4   9    26  18  19  20
   9   19.014  -42.529    2.784   1  14    23

>  <FUNCT_GROUPS_CONNECT> (2AI1A00)
   1   2
   1   5
   2   6
   2   7
   3   4
   3   5
   4   8
   5   9

>  <FINDSITE_POCKET> (2AI1A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2AI1A00)
2

$$$$

 FINDSITE201031013D

 25 28  0  0  0  0  0  0  0  0999 V2000
   25.6401  -42.7078    2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0063  -41.3348    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7623  -41.2457    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8511  -41.5016    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8514  -42.2864    0.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2803  -40.8635   -1.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9831  -40.8642    0.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1524  -42.2879    4.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8440  -40.8516    2.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3882  -43.5630    2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6992  -41.2423    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5994  -35.1160    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3252  -35.0463    3.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4120  -42.6362    1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3638  -35.6488    1.8663 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <MOLID> (2AI3A00)
2AI3A00

>  <SMILES_CANONICAL> (2AI3A00)
OC[C@H]1O[C@H]([C@@H]2O[C@H](O[C@H]12)P(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (2AI3A00)
0000000000000000000000000000101000000001110100000001100000000000111000000000100000000000000000001100000011000001000001110000000000000000001110000000000011100001000000000000000011000001010001000000000000000000101111000000011000001000000000000000100001000000000001100110000000100001000010001000000110000000000000001111000000001100000000001000000000001100010000000000000110010000000100000000000000000000100100000000000000000011110010100000000100000000000000000000100000010000100000000111000000111111110000000000110000000000001000000000000000101000000000000000000010000000000000000001100111000000100000000000000000000000001000000001000000000001100000000001100000000001111000000001110101000000000000000101000000100111100000000000100001000000000011000111000000001000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000011110000000101010000000111000000000000000000000100001000001010000000000100011000010000000000001100000011101000000000000000000010000000000000001000001010000100

>  <OB_MW> (2AI3A00)
375.058

>  <OB_logP> (2AI3A00)
-1.582

>  <OB_PSA> (2AI3A00)
204.85

>  <OB_MR> (2AI3A00)
79.026

>  <OB_HBD> (2AI3A00)
5

>  <OB_HBA1> (2AI3A00)
11

>  <FUNCT_GROUPS> (2AI3A00)
   1   23.678  -41.604    3.213   5   0     4   3  16   5  15
   2   24.811  -41.759    1.372   6   0     1  12   2  14   3   4
   3   20.621  -40.728    2.166   3   3    18   6  10
   4   20.701  -38.052    2.111   3   3    19   7   8
   5   19.798  -38.322    1.142   3   3    23   8   9
   6   26.068  -43.196    2.280   2   6     1  17
   7   25.280  -40.863   -1.133   1   7    13
   8   19.332  -35.349    1.804   4   9    25  20  21  22
   9   18.412  -42.636    1.361   1  14    24

>  <FUNCT_GROUPS_CONNECT> (2AI3A00)
   1   2
   1   3
   2   6
   2   7
   3   4
   3   9
   4   5
   4   8

>  <FINDSITE_POCKET> (2AI3A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2AI3A00)
2

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   25.0632  -40.6653    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3200  -41.8816    2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4831  -39.7811    2.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7669  -41.5930    1.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9624  -42.7707    3.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1509  -39.4818    2.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6369  -37.3348    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329  -38.1412   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (3FAZA00)
3FAZA00

>  <SMILES_CANONICAL> (3FAZA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (3FAZA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000100011000000010000000000000000000000000000000000000001100100000000000001000000001000000110000000000000001011000000001100000000001000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000000000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000000000000001000000000001100000000000100000000001001000000001000000000000000000000101000000100111100000000000000001000000000011000011000000000000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000000000000000000100011000000000000000001100000000101000000000000000000000000000000000000000001010000000

>  <OB_MW> (3FAZA00)
268.081

>  <OB_logP> (3FAZA00)
-2.2689

>  <OB_PSA> (3FAZA00)
133.49

>  <OB_MR> (3FAZA00)
61.0951

>  <OB_HBD> (3FAZA00)
4

>  <OB_HBA1> (3FAZA00)
7

>  <FUNCT_GROUPS> (3FAZA00)
   1   23.241  -40.612    3.095   5   0     1   4  14   5  11
   2   24.657  -40.927    1.460   6   0     1  12   2  13   3   4
   3   20.323  -39.469    2.195   3   3    17   7   8
   4   25.687  -42.389    2.699   2   6     3  15
   5   19.799  -42.179    2.440   1  14    16
   6   21.637  -37.335    0.363   1  14    18
   7   19.033  -38.141   -0.030   1  14    19

>  <FUNCT_GROUPS_CONNECT> (3FAZA00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (3FAZA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FAZA00)
2

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.5582  -41.3777    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3588  -39.8849    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9504  -39.1099    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3324  -38.7022    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3227  -38.9225    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3708  -40.5633    3.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1560  -41.1976    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3322  -41.7682    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0945  -40.4784    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4678  -40.2751    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3629  -39.8784    2.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4668  -41.3483    3.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7875  -41.3978    0.9553 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5320  -40.1260   -0.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9332  -39.9290    0.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6781  -41.9552    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0755  -39.5058    2.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453  -37.9850   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6063  -37.3472    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9759  -42.5863    2.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <MOLID> (3IEXA00)
3IEXA00

>  <SMILES_CANONICAL> (3IEXA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (3IEXA00)
0000000000000000000000000000101000000001110000000001100000000000100000000000100000000000000000001000000000000001000001100000000000000000001110000000000011100000000000000000000011000001010000000000000000000000101111000000010000000000000000000000100000000000000001100100000000000001000000001000000110000000000000001111000000001100000000001000000000001100010000000000000110010000000000000000000000000000100100000000000000000011110010000000000100000000000000000000100000010000100000000001000000011110110000000000110000000000001000000000000000100000000000000000000010000000000000000001100111000000000000000000000000000000001000000001000000000001100000000000100000000001001000000001110000000000000000000101000000100111100000000000100001000000000011000111000000001000000101000001000000000000000001000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000111000000000000000000000100001000001000000000000100011000010000000000001100000000101000000000000000000010000000000000000000001010000000

>  <OB_MW> (3IEXA00)
283.092

>  <OB_logP> (3IEXA00)
-2.1055

>  <OB_PSA> (3IEXA00)
159.51

>  <OB_MR> (3IEXA00)
65.4995

>  <OB_HBD> (3IEXA00)
5

>  <OB_HBA1> (3IEXA00)
8

>  <FUNCT_GROUPS> (3IEXA00)
   1   23.149  -40.650    2.989   5   0    10   7  12   6  11
   2   24.641  -40.832    1.409   6   0     7  10  15   9  13   8
   3   20.235  -39.445    2.069   3   3    17   2   5
   4   25.700  -42.235    2.576   2   6     8  20
   5   25.532  -40.126   -0.996   1   7    14
   6   19.678  -41.955    2.454   1  14    16
   7   19.145  -37.985   -0.077   1  14    18
   8   21.606  -37.347    0.386   1  14    19

>  <FUNCT_GROUPS_CONNECT> (3IEXA00)
   1   2
   1   3
   2   4
   2   5
   3   6
   3   7
   7   8

>  <FINDSITE_POCKET> (3IEXA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3IEXA00)
2

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.4312  -39.8193    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8906  -39.2816    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2262  -40.3000    2.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748  -41.1784    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8504  -38.6075    2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0173  -37.3793    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1939  -36.5827    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8242  -36.6818    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0869  -37.7798    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2312  -39.1741    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8375  -40.8616    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4399  -38.9864    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4218  -40.2719    3.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6197  -39.2558    3.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7095  -42.1338    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6113  -35.2714    1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0567  -35.4599    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6512  -37.7554    2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6869  -40.2202    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
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  7 16  1  0  0  0  0
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  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOLID> (1A69A00)
1A69A00

>  <SMILES_CANONICAL> (1A69A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1A69A00)
0000000010000000000000000000101000000001000000000101000000001001101000000000000000110001100000100000000010000001000001110001000000000001001010000000000111010000000000000000000011000000000000100000010000000000001000000000000000000001000000000000001100000000000101101100000000001011000000001000000100001100000000000110000000100001000100001000000000000100010000000000001010000000010000000000100000000000100100000000001000000010111000010000100000000000000000000000110000000000000000000000001000001110101000000000110000011000000000010000100000000001000001100000000010000000000011000000000101100001001001000000000001000000011001100000000001000001010000000001000000000001001000000010100000000000000000000110000010100101100000000101100011000000000010000111000000000000000101000000010000010100001001000000000110000000000000000010000000000101001010000001101000000000000000001000000000000100000000001010000000000100010000000100001000000110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110010100000

>  <OB_MW> (1A69A00)
268.081

>  <OB_logP> (1A69A00)
-2.1998

>  <OB_PSA> (1A69A00)
144.35

>  <OB_MR> (1A69A00)
61.1598

>  <OB_HBD> (1A69A00)
5

>  <OB_HBA1> (1A69A00)
7

>  <FUNCT_GROUPS> (1A69A00)
   1   22.378  -39.557    2.825   5   0     3   2   5  14  13
   2   23.865  -40.063    1.355   6   0     1  12   2   3   4  11
   3   19.892  -37.650    1.943   3   3    18   6   9
   4   24.523  -41.724    2.625   2   6     4  15
   5   21.611  -35.271    1.321   1  14    16
   6   19.057  -35.460    0.321   1  14    17
   7   18.687  -40.220    1.256   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1A69A00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1A69A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1A69A00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   22.6797  -40.7878    4.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5371  -39.3319    2.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4887  -39.9880    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1081  -41.1684    2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1163  -38.2556    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1888  -37.0762    2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1339  -36.2594    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7677  -36.6031    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9758  -37.3485    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4621  -38.7252    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6381  -41.5088    3.9691 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0916  -39.6687    4.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6678  -39.3371    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8353  -38.3140    1.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9618  -41.8755    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3144  -34.9091    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0376  -35.4468   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8641  -37.5315    2.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0475  -38.9264    1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOLID> (1JDZA00)
1JDZA00

>  <SMILES_CANONICAL> (1JDZA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1JDZA00)
0000000010000000000000000000101000000001000000000101000000001001101000000000000000110001100000100000000010000001000001110001000000000001001010000000000111010000000000000000000011000000000000100000010000000000001000000000000000000001000000000000001100000000000101101100000000001011000000001000000100001100000000000110000000100001000100001000000000000100010000000000001010000000010000000000100000000000100100000000001000000010111000010000100000000000000000000000110000000000000000000000001000001110101000000000110000011000000000010000100000000001000001100000000010000000000011000000000101100001001001000000000001000000011001100000000001000001010000000001000000000001001000000010100000000000000000000110000010100101100000000101100011000000000010000111000000000000000101000000010000010100001001000000000110000000000000000010000000000101001010000001101000000000000000001000000000000100000000001010000000000100010000000100001000000110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110010100000

>  <OB_MW> (1JDZA00)
268.081

>  <OB_logP> (1JDZA00)
-2.1998

>  <OB_PSA> (1JDZA00)
144.35

>  <OB_MR> (1JDZA00)
61.1598

>  <OB_HBD> (1JDZA00)
5

>  <OB_HBA1> (1JDZA00)
7

>  <FUNCT_GROUPS> (1JDZA00)
   1   22.949  -39.031    1.803   5   0     3   2   5  14  13
   2   23.079  -40.418    3.474   6   0     1  12   2   3   4  11
   3   19.995  -37.340    2.081   3   3    18   6   9
   4   24.595  -41.572    2.355   2   6     4  15
   5   21.314  -34.909    1.277   1  14    16
   6   19.038  -35.447   -0.147   1  14    17
   7   17.047  -38.926    1.154   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1JDZA00)
   1   2
   1   3
   2   4
   3   5
   3   7
   5   6

>  <FINDSITE_POCKET> (1JDZA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1JDZA00)
3

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   24.0920  -39.8913    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7261  -39.1974    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0308  -40.2771    2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9459  -41.2873    2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8087  -38.4178    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9868  -37.1358    2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1482  -36.4370    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7057  -36.5211    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9894  -37.5979    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1569  -39.0168    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2790  -41.9818    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4371  -41.0158    0.9248 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2167  -38.9451    0.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3098  -42.3145    2.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3441  -40.1600    3.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6460  -39.0643    3.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6302  -35.1145    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9783  -35.2801    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6022  -37.5273    2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8782  -40.0570    1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4 12  1  0  0  0  0
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  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <MOLID> (1K9SA00)
1K9SA00

>  <SMILES_CANONICAL> (1K9SA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nnc2c(N)n(C)cnc12	

>  <FINGERPRINT> (1K9SA00)
0000000000000000000000000000111010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001001010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000001100000000100001000100001000000000001100010000000000001110010000010000000000100000000000000100000000011000000010101000010000100000000000000000000000110000000000100000000000001000001110101000000000110000011000000000010000100000000001000001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000011100000000000000000000110000010100101100000000001100011000001000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000010000101100000000000000000000000000010000000010001000000000110011100000

>  <OB_MW> (1K9SA00)
281.112

>  <OB_logP> (1K9SA00)
-1.3193

>  <OB_PSA> (1K9SA00)
139.54

>  <OB_MR> (1K9SA00)
67.6398

>  <OB_HBD> (1K9SA00)
4

>  <OB_HBA1> (1K9SA00)
8

>  <FUNCT_GROUPS> (1K9SA00)
   1   22.292  -39.435    3.029   5   0     3   2   5  16  15
   2   23.589  -40.096    1.383   6   0     1  13   2   3   4  12
   3   19.833  -37.431    2.010   3   3    19   6   9
   4   24.310  -42.314    2.890   1   7    14
   5   21.630  -35.114    1.126   1  14    17
   6   18.978  -35.280    0.380   1  14    18
   7   18.878  -40.057    1.403   1  14    20

>  <FUNCT_GROUPS_CONNECT> (1K9SA00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1K9SA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1K9SA00)
3

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   24.0963  -39.6980   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7281  -39.2717    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1661  -40.3760    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1733  -41.2362    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7661  -38.6380    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8565  -37.4225    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0174  -36.5796    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6558  -36.6656    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9609  -37.8440    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2267  -39.1424   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6502  -43.0026    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5894  -40.8174    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1418  -38.8796    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6650  -42.2595    2.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4921  -40.4236    3.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6819  -39.3878    3.5422 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3704  -35.2800    1.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8718  -35.4491    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5085  -37.9411    2.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5369  -40.2424    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <MOLID> (1K9SD00)
1K9SD00

>  <SMILES_CANONICAL> (1K9SD00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N=C)ncnc12	

>  <FINGERPRINT> (1K9SD00)
0000000000000000000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001001010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000111100000000000100001100000000001011010000000000000100001100000000000100000000100001000100001000000000000100010000000000001010010000010000000000100000000000000100000000001001001010101000010000100000000000000001000000110000000000100000000000001000001110101000000000110000011010000000010100100000000001000001100000000000000000000011000100000101100001001000000000000001000100011001100000010001000001010000000001000000000001001000000010100000000000001000000110000010100101100000000001100011000000000010000100000000000000000101000000000000011100001001000000000110000000000000001010000000000000010010000001101000100000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (1K9SD00)
279.097

>  <OB_logP> (1K9SD00)
-1.161

>  <OB_PSA> (1K9SD00)
136.74

>  <OB_MR> (1K9SD00)
67.5431

>  <OB_HBD> (1K9SD00)
4

>  <OB_HBA1> (1K9SD00)
8

>  <FUNCT_GROUPS> (1K9SD00)
   1   22.350  -39.637    2.749   5   0     3   2   5  16  15
   2   23.660  -40.036    1.033   6   0     1  13   2   3   4  12
   3   19.748  -37.756    1.791   3   3    19   6   9
   4   24.665  -42.259    2.377   1   7    14
   5   21.370  -35.280    1.336   1  14    17
   6   18.872  -35.449    0.268   1  14    18
   7   18.537  -40.242    0.553   1  14    20

>  <FUNCT_GROUPS_CONNECT> (1K9SD00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1K9SD00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1K9SD00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.0718  -39.6509   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6870  -39.1829    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0782  -40.3094    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0724  -41.2147    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7384  -38.5137    2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8646  -37.2542    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0443  -36.4461    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6686  -36.5150    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9250  -37.6329    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0969  -38.9702    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5244  -40.8021    0.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1355  -38.8026    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5423  -42.2599    2.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3882  -40.3352    3.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6200  -39.2661    3.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4428  -35.1409    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9288  -35.2750    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4933  -37.7128    2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6434  -40.0430    0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOLID> (1K9SF00)
1K9SF00

>  <SMILES_CANONICAL> (1K9SF00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1K9SF00)
0000000000000000000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001001010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001010010000010000000000100000000000000100000000001000000010101000010000100000000000000000000000110000000000000000000000001000001110101000000000110000011000000000010000100000000001000001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000010100000000000000000000110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (1K9SF00)
267.097

>  <OB_logP> (1K9SF00)
-1.3297

>  <OB_PSA> (1K9SF00)
150.4

>  <OB_MR> (1K9SF00)
62.7385

>  <OB_HBD> (1K9SF00)
5

>  <OB_HBA1> (1K9SF00)
8

>  <FUNCT_GROUPS> (1K9SF00)
   1   22.284  -39.539    2.728   5   0     3   2   5  15  14
   2   23.607  -39.983    1.019   6   0     1  12   2   3   4  11
   3   19.734  -37.551    1.798   3   3    18   6   9
   4   24.542  -42.260    2.309   1   7    13
   5   21.443  -35.141    1.214   1  14    16
   6   18.929  -35.275    0.193   1  14    17
   7   18.643  -40.043    0.853   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1K9SF00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1K9SF00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1K9SF00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   23.8802  -39.7798    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7714  -39.2312    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4764  -40.2264    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4365  -41.0320    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8910  -38.6083    3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8597  -37.4468    3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8280  -36.6134    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4343  -36.7962    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7808  -38.0395    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0154  -39.4247    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5841  -40.7552    0.9518 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9609  -38.9758    0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1534  -42.0056    2.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0550  -40.1960    4.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0830  -39.2018    4.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1522  -35.2602    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7439  -35.5503    1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5237  -38.0271    3.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936  -39.5984   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOLID> (1NC3A00)
1NC3A00

>  <SMILES_CANONICAL> (1NC3A00)
O=C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1NC3A00)
0000000000000101000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001000010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001011010000010000000001110000000000100100000010101000000000001000010000100000000000000000000000110000000000000000000010101000001110001000000000110000011000000000010000100000000001100001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000010100000000000000000100110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (1NC3A00)
265.081

>  <OB_logP> (1NC3A00)
-1.1231

>  <OB_PSA> (1NC3A00)
147.24

>  <OB_MR> (1NC3A00)
61.7767

>  <OB_HBD> (1NC3A00)
4

>  <OB_HBA1> (1NC3A00)
8

>  <FUNCT_GROUPS> (1NC3A00)
   1   22.650  -39.506    3.549   5   0     3   2   5  15  14
   2   23.690  -39.994    1.601   6   0     1  12   2   3   4  11
   3   19.702  -37.857    2.716   3   3    18   6   9
   4   25.153  -42.006    2.856   1   7    13
   5   21.152  -35.260    1.819   1  14    16
   6   18.744  -35.550    1.442   1  14    17
   7   18.394  -39.598   -0.158   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1NC3A00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1NC3A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1NC3A00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   25.3686  -40.5366    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8845  -40.1482    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5343  -41.1408    2.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6722  -41.8522    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8094  -39.6475    2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8231  -38.5995    2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5672  -38.1045    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0116  -38.2945    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6270  -39.2863    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7740  -40.7975    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0355  -41.5002    0.9664 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2997  -39.8186    0.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3395  -42.7966    2.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8933  -41.2001    4.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8665  -40.3111    4.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9714  -36.6992    0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2549  -37.0154    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4972  -39.0247    2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4652  -41.7588    2.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
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  7 16  1  0  0  0  0
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  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOLID> (1SD1A00)
1SD1A00

>  <SMILES_CANONICAL> (1SD1A00)
O=C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1SD1A00)
0000000000000101000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001000010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001011010000010000000001110000000000100100000010101000000000001000010000100000000000000000000000110000000000000000000010101000001110001000000000110000011000000000010000100000000001100001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000010100000000000000000100110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (1SD1A00)
265.081

>  <OB_logP> (1SD1A00)
-1.1231

>  <OB_PSA> (1SD1A00)
147.24

>  <OB_MR> (1SD1A00)
61.7767

>  <OB_HBD> (1SD1A00)
4

>  <OB_HBA1> (1SD1A00)
8

>  <FUNCT_GROUPS> (1SD1A00)
   1   23.584  -40.506    3.208   5   0     3   2   5  15  14
   2   24.976  -40.824    1.466   6   0     1  12   2   3   4  11
   3   20.634  -38.975    2.471   3   3    18   6   9
   4   26.340  -42.797    2.924   1   7    13
   5   21.971  -36.699    0.853   1  14    16
   6   19.255  -37.015    0.793   1  14    17
   7   19.465  -41.759    2.380   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1SD1A00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1SD1A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1SD1A00)
3

$$$$

 FINDSITE201031013D

 23 25  0  0  0  0  0  0  0  0999 V2000
   18.6341  -39.1979    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8763  -37.9796    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4965  -36.8201    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9141  -36.6620    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963  -37.6636    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9534  -38.7996    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4702  -41.1547    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4754  -40.3995    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8923  -39.3555    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1464  -39.7483   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336  -39.4977    3.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9297  -40.4849    3.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0659  -42.1916    1.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1940  -38.9677   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7888  -40.7940   -0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7357  -42.0117   -0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2212  -41.9593    1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7172  -41.9712    1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6044  -40.0612    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8061  -38.4153    2.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7673  -35.5896    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2643  -35.3177    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5544  -41.6261    0.7851 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 16 23  2  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <MOLID> (1T8SA00)
1T8SA00

>  <SMILES_CANONICAL> (1T8SA00)
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)c1[nH]nc2c(N)ncnc12	

>  <FINGERPRINT> (1T8SA00)
0000000000000000000000000000101010000001000000000101100000001001101000000000000000110101100100100100100110001001000011110011000000000001001010000000000111010100000000000000000011000000000000100000010000000000111000000000000000000000000000000000101100000000000100001100000001001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001010010000010000000000100000000000000100000000001000000010101000110000100000100000000000000000110000000000000000000000001000001110101010100000110000011000000010110000100000100001000001100000000000000000000011000000000101100001001000000000000001000000011001100101010001000011010000000001000000000001001000000010110000000000000010000110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000011100001101000000000000000001000000000000001000010001010000000000100010000000000001000001110000000000100011001000000000101101100000101000000000000000000000000000010001000001000110011100000

>  <OB_MW> (1T8SA00)
347.063

>  <OB_logP> (1T8SA00)
-1.2127

>  <OB_PSA> (1T8SA00)
206.74

>  <OB_MR> (1T8SA00)
73.6488

>  <OB_HBD> (1T8SA00)
6

>  <OB_HBA1> (1T8SA00)
11

>  <FUNCT_GROUPS> (1T8SA00)
   1   22.646  -39.725    2.431   5   0     6   9   8  12  11
   2   23.836  -40.060    0.604   6   0     9  14  10  15   7   8
   3   19.884  -38.058    1.844   3   3    20   2   5
   4   25.066  -42.192    1.852   1   7    13
   5   17.565  -41.542    0.791   5   9    23  16  17  18  19
   6   18.767  -35.590    0.595   1  14    21
   7   21.264  -35.318    1.194   1  14    22

>  <FUNCT_GROUPS_CONNECT> (1T8SA00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (1T8SA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1T8SA00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   23.7668  -39.4356    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3711  -38.9181    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8743  -39.9844    2.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8592  -40.7685    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4214  -38.3698    2.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -37.1814    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8746  -36.4216    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6316  -36.5155    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9236  -37.7504    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753  -39.0649    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736  -40.4643    0.8085 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8313  -38.6637    0.6744 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3881  -41.7968    2.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2356  -40.0041    3.8053 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4118  -39.0895    3.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1858  -35.0532    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8253  -35.3426    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1410  -37.6285    2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8292  -40.1598    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
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  4 13  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOLID> (1Z36A00)
1Z36A00

>  <SMILES_CANONICAL> (1Z36A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1Z36A00)
0000000000000000000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001001010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001010010000010000000000100000000000000100000000001000000010101000010000100000000000000000000000110000000000000000000000001000001110101000000000110000011000000000010000100000000001000001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000010100000000000000000000110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (1Z36A00)
267.097

>  <OB_logP> (1Z36A00)
-1.3297

>  <OB_PSA> (1Z36A00)
150.4

>  <OB_MR> (1Z36A00)
62.7385

>  <OB_HBD> (1Z36A00)
5

>  <OB_HBA1> (1Z36A00)
8

>  <FUNCT_GROUPS> (1Z36A00)
   1   22.048  -39.290    3.050   5   0     3   2   5  15  14
   2   23.341  -39.698    1.338   6   0     1  12   2   3   4  11
   3   19.483  -37.531    1.915   3   3    18   6   9
   4   24.388  -41.797    2.706   1   7    13
   5   21.186  -35.053    1.472   1  14    16
   6   18.825  -35.343    0.450   1  14    17
   7   18.829  -40.160    0.963   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Z36A00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (1Z36A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z36A00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.2698  -39.4742    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9008  -39.1780    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6281  -40.2416    3.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7383  -40.8967    2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467  -38.6904    3.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8661  -37.5800    3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8700  -36.8915    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079  -36.8778    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7784  -38.0221    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8634  -39.3634    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9844  -40.4617    1.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2367  -38.8270    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4722  -41.8968    3.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0583  -40.3700    4.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0109  -39.4271    4.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4413  -35.5707    1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7359  -35.6609    1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5324  -38.0857    3.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1239  -39.3131    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOLID> (2QTTB00)
2QTTB00

>  <SMILES_CANONICAL> (2QTTB00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (2QTTB00)
0000000000000000000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001001010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001010010000010000000000100000000000000100000000001000000010101000010000100000000000000000000000110000000000000000000000001000001110101000000000110000011000000000010000100000000001000001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000010100000000000000000000110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (2QTTB00)
267.097

>  <OB_logP> (2QTTB00)
-1.3297

>  <OB_PSA> (2QTTB00)
150.4

>  <OB_MR> (2QTTB00)
62.7385

>  <OB_HBD> (2QTTB00)
5

>  <OB_HBA1> (2QTTB00)
8

>  <FUNCT_GROUPS> (2QTTB00)
   1   22.679  -39.601    3.666   5   0     3   2   5  15  14
   2   23.967  -39.836    1.839   6   0     1  12   2   3   4  11
   3   19.706  -37.915    2.871   3   3    18   6   9
   4   25.472  -41.897    3.039   1   7    13
   5   21.441  -35.571    1.777   1  14    16
   6   18.736  -35.661    1.668   1  14    17
   7   18.124  -39.313    0.109   1  14    19

>  <FUNCT_GROUPS_CONNECT> (2QTTB00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (2QTTB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2QTTB00)
3

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.0811  -39.6331    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7987  -39.2051    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4649  -40.2171    2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5030  -40.9737    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328  -38.6538    2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8078  -37.5151    2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7573  -36.7533    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3420  -36.9613    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7427  -38.1853    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445  -39.6017    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7602  -40.6307    0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0991  -38.8798    0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1799  -41.9531    2.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9352  -40.2513    3.9566 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9427  -39.3013    4.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1394  -35.3921    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6357  -35.7357    1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4703  -38.0720    2.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4157  -39.8424   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
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  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <MOLID> (3BL6A00)
3BL6A00

>  <SMILES_CANONICAL> (3BL6A00)
O=C[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (3BL6A00)
0000000000000101000000000000101010000001000000000101100000001001101000000000000000110001100000100100100010001001000001110011000000000001000010000000000111010000000000000000000011000000000000100000010000000000101000000000000000000000000000000000101100000000000100001100000000001011000000000000000100001100000000000100000000100001000100001000000000000100010000000000001011010000010000000001110000000000100100000010101000000000001000010000100000000000000000000000110000000000000000000010101000001110001000000000110000011000000000010000100000000001100001100000000000000000000011000000000101100001001000000000000001000000011001100000010001000001010000000001000000000001001000000010100000000000000000100110000010100101100000000001100011000000000010000100000000000000000101000000000000010100001001000000000110000000000000000010000000000000000010000001101000000000000000001000000000000000000010001010000000000100010000000000001000001110000000000100011001000000000000101100000000000000000000000000000000000010001000000000110011100000

>  <OB_MW> (3BL6A00)
265.081

>  <OB_logP> (3BL6A00)
-1.1231

>  <OB_PSA> (3BL6A00)
147.24

>  <OB_MR> (3BL6A00)
61.7767

>  <OB_HBD> (3BL6A00)
4

>  <OB_HBA1> (3BL6A00)
8

>  <FUNCT_GROUPS> (3BL6A00)
   1   22.585  -39.541    3.182   5   0     3   2   5  15  14
   2   23.792  -39.915    1.313   6   0     1  12   2   3   4  11
   3   19.653  -37.938    2.384   3   3    18   6   9
   4   25.180  -41.953    2.616   1   7    13
   5   21.139  -35.392    1.297   1  14    16
   6   18.636  -35.736    1.069   1  14    17
   7   18.416  -39.842   -0.384   1  14    19

>  <FUNCT_GROUPS_CONNECT> (3BL6A00)
   1   2
   1   3
   2   4
   3   6
   3   7
   5   6

>  <FINDSITE_POCKET> (3BL6A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3BL6A00)
3

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.3017  -41.2769    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0454  -39.7514    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6779  -38.9910    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -38.6730    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287  -38.8439    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1441  -39.9952    2.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0914  -40.5792    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8170  -41.4811    2.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9957  -42.2668    2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7310  -40.9325    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2596  -40.5643    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7668  -39.2111    2.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1526  -41.5456    3.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3489  -41.8954    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3273  -40.5869   -0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6790  -40.2610    0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9073  -41.9083    2.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0237  -37.7354   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5261  -37.3312    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5904  -43.1687    2.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <MOLID> (1B8NA00)
1B8NA00

>  <SMILES_CANONICAL> (1B8NA00)
O=C[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (1B8NA00)
0001000000000101100000000000101000000001100000001100100000000000000000000001000000000001100000100100000010000000000001100001000000000000000001000000000111000000000000000000000011000000010100000000000000000000111100000000001000000010000000000001000000000000000001100101000000001001000000000100000000001000000000001110000001100001001100000000000000000100010000000000000101110000000000000001111000000000100010000001101000000000111000000000100000000010100000000010110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000011100000001001000000000001000000001000000000001000000001010000000000001000000001100000000001110000000000100010100110000000100111100000000100100011000000000000000111000000000000000100000000000000000100011000000000000111000000000000000000000000000011001010000000000010000000000000001000000000000100000000000000010000000000010000000100000100001010000000000100011000010000000000100110000000000000110000100000000010000000000000000000011010100000

>  <OB_MW> (1B8NA00)
279.097

>  <OB_logP> (1B8NA00)
-1.323

>  <OB_PSA> (1B8NA00)
157.12

>  <OB_MR> (1B8NA00)
72.4391

>  <OB_HBD> (1B8NA00)
6

>  <OB_HBA1> (1B8NA00)
7

>  <FUNCT_GROUPS> (1B8NA00)
   1   22.902  -40.856    3.067   5   0     8  11   6   7  13
   2   24.316  -41.225    1.470   6   0     8  11  16  10  14   9
   3   25.335  -42.782    2.682   2   6     9  20
   4   19.767  -39.211    2.507   1   7    12
   5   25.327  -40.587   -0.938   1   7    15
   6   18.907  -41.908    2.714   1  14    17
   7   19.024  -37.735   -0.199   1  14    18
   8   21.526  -37.331    0.266   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1B8NA00)
   1   2
   1   4
   2   3
   2   5
   4   6
   4   7
   7   8

>  <FINDSITE_POCKET> (1B8NA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1B8NA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.2689  -41.3094    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388  -39.7713    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6450  -39.0286   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1039  -38.6229    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1104  -38.7931    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1699  -39.9023    2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1752  -40.4270    3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8484  -41.3678    2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0113  -42.1693    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6586  -40.9154    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2511  -40.4934    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7667  -39.2123    2.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2461  -41.3775    3.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3310  -41.8544    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6188  -40.2419    0.4683 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137  -41.8665    2.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9168  -37.8229   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4430  -37.2585    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184  -43.0344    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOLID> (1B8OA00)
1B8OA00

>  <SMILES_CANONICAL> (1B8OA00)
O=C[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1B8OA00)
0001000000000101100000000000101000000001100000001100100000000000000000000001000000000001000000100100000010000000000001100001000000000000000001000000000111000000000000000000000011000000010100000000000000000000111000000000001000000010000000000001000000000000000001100101000000001001000000000100000000001000000000001110000001100001001100000000000000000100010000000000000100110000000000000001111000000000100010000001101000000000111000000000100000000010100000000010110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000011100000001001000000000001000000000000000000001000000001010000000000001000000001100000000001100000000000100010100110000000100111100000000100000011000000000000000111000000000000000100000000000000000100011000000000000111000000000000000000000000000011001010000000000010000000000000001000000000000100000000000000010000000000010000000100000100000010000000000100011000000000000000100110000000000000110000100000000010000000000000000000011010100000

>  <OB_MW> (1B8OA00)
264.086

>  <OB_logP> (1B8OA00)
-1.4864

>  <OB_PSA> (1B8OA00)
131.1

>  <OB_MR> (1B8OA00)
68.0347

>  <OB_HBD> (1B8OA00)
5

>  <OB_HBA1> (1B8OA00)
6

>  <FUNCT_GROUPS> (1B8OA00)
   1   22.948  -40.735    2.914   5   0     8  11   6   7  13
   2   24.296  -41.167    1.264   6   0     8  11  15  10  14   9
   3   25.359  -42.663    2.530   2   6     9  19
   4   19.767  -39.212    2.318   1   7    12
   5   19.214  -41.866    2.640   1  14    16
   6   18.917  -37.823   -0.420   1  14    17
   7   21.443  -37.258    0.076   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1B8OA00)
   1   2
   1   4
   2   3
   4   5
   4   6
   6   7

>  <FINDSITE_POCKET> (1B8OA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1B8OA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.4862  -41.2168    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3370  -39.7504    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8870  -39.0076   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2440  -38.6130    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3008  -38.7374    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3690  -39.7425    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4216  -40.3272    3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070  -41.1730    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2886  -41.9104    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0441  -40.7841   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4929  -40.3126    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644  -39.3656    1.8862 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4160  -41.1641    3.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6986  -41.6582    0.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9245  -40.0828    0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0164  -41.8720    1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0249  -37.8941   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5238  -37.2705   -0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9343  -42.6946    2.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOLID> (1G2OA00)
1G2OA00

>  <SMILES_CANONICAL> (1G2OA00)
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1G2OA00)
0001000000000000000000000000101000000001100000001100100000000000000000000001000000000001000000100100000010000000000001100001000000000000001011000000000111000000000000000000000011000000010100000000000000000000111000000000001000000010000000000001000000000000000001100101000000001001000000000100000000001000000000001110000001100001001100000000000000000100010000000000000100000000000000000000100000000000100010000000001000000001111000000000100000000000000000000010110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000111100000001001000000000001000000000000000000001000000001010000000000001000000001100000000001100000000000100010000110000000100111100000000100000011000000000000000111000000000000000100000000000000000100011000000000000111000000000000000000000000000011001010000000000010000000000000001000000000000100000000000000010000000000010000000100000100000010000000000100011000000000000000100110000000000000100000100000000010000000000000000000011010100000

>  <OB_MW> (1G2OA00)
266.102

>  <OB_logP> (1G2OA00)
-1.693

>  <OB_PSA> (1G2OA00)
134.26

>  <OB_MR> (1G2OA00)
68.9965

>  <OB_HBD> (1G2OA00)
6

>  <OB_HBA1> (1G2OA00)
6

>  <FUNCT_GROUPS> (1G2OA00)
   1   23.170  -40.564    2.524   5   0     8  11   6   7  13
   2   24.605  -40.980    0.935   6   0     8  11  15  10  14   9
   3   25.657  -42.358    2.287   2   6     9  19
   4   20.064  -39.366    1.886   1   7    12
   5   19.016  -41.872    1.690   1  14    16
   6   19.025  -37.894   -0.698   1  14    17
   7   21.524  -37.271   -0.349   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1G2OA00)
   1   2
   1   4
   2   3
   4   5
   4   6
   6   7

>  <FINDSITE_POCKET> (1G2OA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1G2OA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.0393  -41.5047    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9635  -40.0278    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7864  -39.6219    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4549  -39.2782   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8374  -39.0897   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9608  -38.6820    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7898  -39.8430    2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7977  -40.5553    3.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2936  -41.5209    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531  -42.3760    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2077  -40.9665   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7748  -40.4740    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7432  -38.6455    1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6576  -41.5445    3.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7620  -42.0381    0.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2020  -40.1548    0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6650  -42.4926    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6876  -38.1572   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9012  -43.3190    2.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOLID> (1N3IA00)
1N3IA00

>  <SMILES_CANONICAL> (1N3IA00)
O=C[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1N3IA00)
0001000000000010000000000000101000000000100000001000100000000000000000000001000000000001000000000000000000000000000001100001000000000000000001000000000011000000000000000000000011000000010100000000000000000000110000000000001000100010000000000001000000000000000001100100000000000001000000000100000000000000000000001110000001000001001000000000000000000100010000000000000000010000000000000001110000000000100010000000001000000000111000000000000000000000000000000000110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000011100000000000000001000001000000000000000000001000000001010000000000001000000000100000000001100000000000100010100110000000100011100000000100000011000000000000000111000000000000000100000000000000000100010100000000000111000000000000000000000000000010001010000000000010000000000000001001000000000100000000000000010000000000010000000100000100000000000000000100011000000000000000000110000000000000100000100000000010000000100000000000001010100000

>  <OB_MW> (1N3IA00)
262.107

>  <OB_logP> (1N3IA00)
-0.8193

>  <OB_PSA> (1N3IA00)
102.08

>  <OB_MR> (1N3IA00)
71.7742

>  <OB_HBD> (1N3IA00)
3

>  <OB_HBA1> (1N3IA00)
5

>  <FUNCT_GROUPS> (1N3IA00)
   1   23.469  -40.812    2.874   5   0     9  12   7   8  14
   2   24.777  -41.247    1.153   6   0     9  12  16  11  15  10
   3   25.666  -42.914    2.302   2   6    10  19
   4   20.743  -38.645    1.324   1   7    13
   5   18.665  -42.493    1.454   1  14    17
   6   18.688  -38.157   -0.923   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1N3IA00)
   1   2
   1   4
   2   3
   4   5
   4   6

>  <FINDSITE_POCKET> (1N3IA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1N3IA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.1203  -40.5739    2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5523  -39.1968    2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9003  -39.1242    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4872  -38.9162    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0107  -38.8475    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0980  -40.0122    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1185  -40.6769    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8233  -41.4702    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1940  -40.5206    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8422  -38.9829    3.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOLID> (1PF7A00)
1PF7A00

>  <SMILES_CANONICAL> (1PF7A00)
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1PF7A00)
0001000000000000000000000000101000000001100000001100100000000000000000000001000000000001000000100100000010000000000001100001000000000000001011000000000111000000000000000000000011000000010100000000000000000000111000000000001000000010000000000001000000000000000001100101000000001001000000000100000000001000000000001110000001100001001100000000000000000100010000000000000100000000000000000000100000000000100010000000001000000001111000000000100000000000000000000010110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000111100000001001000000000001000000000000000000001000000001010000000000001000000001100000000001100000000000100010000110000000100111100000000100000011000000000000000111000000000000000100000000000000000100011000000000000111000000000000000000000000000011001010000000000010000000000000001000000000000100000000000000010000000000010000000100000100000010000000000100011000000000000000100110000000000000100000100000000010000000000000000000011010100000

>  <OB_MW> (1PF7A00)
266.102

>  <OB_logP> (1PF7A00)
-1.693

>  <OB_PSA> (1PF7A00)
134.26

>  <OB_MR> (1PF7A00)
68.9965

>  <OB_HBD> (1PF7A00)
6

>  <OB_HBA1> (1PF7A00)
6

>  <FUNCT_GROUPS> (1PF7A00)
   1   22.899  -40.888    2.861   5   0     8  11   6   7  13
   2   24.258  -41.138    1.137   6   0     8  11  15  10  14   9
   3   25.382  -42.727    2.251   2   6     9  19
   4   19.842  -38.983    3.018   1   7    12
   5   19.132  -41.608    2.815   1  14    16
   6   18.169  -38.057    0.065   1  14    17
   7   20.886  -37.688   -0.020   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1PF7A00)
   1   2
   1   4
   2   3
   4   5
   4   7
   6   7

>  <FINDSITE_POCKET> (1PF7A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PF7A00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.7780  -41.7362    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7975  -40.2526    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8931  -43.5849    2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (1RSZA00)
1RSZA00

>  <SMILES_CANONICAL> (1RSZA00)
O=C[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1RSZA00)
0001000000000010000000000000101000000000100000001000100000000000000000000001000000000001000000000000000000000000000001100001000000000000000001000000000011000000000000000000000011000000010100000000000000000000110000000000001000100010000000000001000000000000000001100100000000000001000000000100000000000000000000001110000001000001001000000000000000000100010000000000000000010000000000000001110000000000100010000000001000000000111000000000000000000000000000000000110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000011100000000000000001000001000000000000000000001000000001010000000000001000000000100000000001100000000000100010100110000000100011100000000100000011000000000000000111000000000000000100000000000000000100010100000000000111000000000000000000000000000010001010000000000010000000000000001001000000000100000000000000010000000000010000000100000100000000000000000100011000000000000000000110000000000000100000100000000010000000100000000000001010100000

>  <OB_MW> (1RSZA00)
262.107

>  <OB_logP> (1RSZA00)
-0.8193

>  <OB_PSA> (1RSZA00)
102.08

>  <OB_MR> (1RSZA00)
71.7742

>  <OB_HBD> (1RSZA00)
3

>  <OB_HBA1> (1RSZA00)
5

>  <FUNCT_GROUPS> (1RSZA00)
   1   23.513  -41.061    3.233   5   0     9  12   7   8  14
   2   24.783  -41.473    1.487   6   0     9  12  16  11  15  10
   3   25.662  -43.173    2.580   2   6    10  19
   4   20.699  -38.898    1.893   1   7    13
   5   18.436  -42.563    2.743   1  14    17
   6   18.449  -38.647   -0.287   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1RSZA00)
   1   2
   1   4
   2   3
   4   5
   4   6

>  <FINDSITE_POCKET> (1RSZA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RSZA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.5066  -41.6731    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3563  -39.5907    3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (2P4SA00)
2P4SA00

>  <SMILES_CANONICAL> (2P4SA00)
OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (2P4SA00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001000000000000000000000000000001100001000000000000000101000000000011000000000000000000000011000000010100000000000000000000110000000000001000100010000000000001000000000000000001100100000000000001000000000100000000000000000000001110000001000001001000000000000000000100010000000000000000000000000000000000000000000000100010000000001000000000111000000000000000000000000000000000110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000111100000000000000000000001000000000000000000001000000001010000000000001000000000100000000001100000000000100010000110000000100011100000000100000011000000000000000111000000000000000100000000000000000100010000000000000111000000000000000000000000000010001010000000000010000000000000001001000000000100000000000000010000000000010000000100000100000000000000000100011000000000000000000110000000000000100000100000000010000000000000000000101010100000

>  <OB_MW> (2P4SA00)
264.122

>  <OB_logP> (2P4SA00)
-1.0259

>  <OB_PSA> (2P4SA00)
105.24

>  <OB_MR> (2P4SA00)
72.736

>  <OB_HBD> (2P4SA00)
4

>  <OB_HBA1> (2P4SA00)
5

>  <FUNCT_GROUPS> (2P4SA00)
   1   23.037  -40.538    3.774   5   0     9  12   7   8  14
   2   24.313  -41.056    2.069   6   0     9  12  16  11  15  10
   3   25.287  -42.655    3.225   2   6    10  19
   4   20.166  -38.649    2.428   1   7    13
   5   18.239  -42.233    3.127   1  14    17
   6   18.041  -38.316    0.520   1  14    18

>  <FUNCT_GROUPS_CONNECT> (2P4SA00)
   1   2
   1   4
   2   3
   4   5
   4   6

>  <FINDSITE_POCKET> (2P4SA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2P4SA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.2230  -41.8400    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9091  -43.4422    2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOLID> (3BGSA00)
3BGSA00

>  <SMILES_CANONICAL> (3BGSA00)
OC[C@@H]1CN(C[C@H]1O)Cc1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (3BGSA00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001000000000000000000000000000001100001000000000000000101000000000011000000000000000000000011000000010100000000000000000000110000000000001000100010000000000001000000000000000001100100000000000001000000000100000000000000000000001110000001000001001000000000000000000100010000000000000000000000000000000000000000000000100010000000001000000000111000000000000000000000000000000000110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000111100000000000000000000001000000000000000000001000000001010000000000001000000000100000000001100000000000100010000110000000100011100000000100000011000000000000000111000000000000000100000000000000000100010000000000000111000000000000000000000000000010001010000000000010000000000000001001000000000100000000000000010000000000010000000100000100000000000000000100011000000000000000000110000000000000100000100000000010000000000000000000101010100000

>  <OB_MW> (3BGSA00)
264.122

>  <OB_logP> (3BGSA00)
-1.0259

>  <OB_PSA> (3BGSA00)
105.24

>  <OB_MR> (3BGSA00)
72.736

>  <OB_HBD> (3BGSA00)
4

>  <OB_HBA1> (3BGSA00)
5

>  <FUNCT_GROUPS> (3BGSA00)
   1   23.544  -40.948    3.243   5   0     9  12   7   8  14
   2   24.837  -41.399    1.521   6   0     9  12  16  11  15  10
   3   25.685  -43.019    2.596   2   6    10  19
   4   20.695  -39.450    2.172   1   7    13
   5   18.667  -41.737    2.493   1  14    17
   6   18.187  -38.406    0.110   1  14    18

>  <FUNCT_GROUPS_CONNECT> (3BGSA00)
   1   2
   1   4
   2   3
   4   5
   4   6

>  <FINDSITE_POCKET> (3BGSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3BGSA00)
4

$$$$

 FINDSITE201031013D

 19 20  0  0  0  0  0  0  0  0999 V2000
   19.6048  -41.7671    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8134  -43.4796    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3 12  1  0  0  0  0
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  8 13  2  0  0  0  0
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  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
M  END
>  <MOLID> (3K8OA00)
3K8OA00

>  <SMILES_CANONICAL> (3K8OA00)
OC[C@@H](NCc1c[nH]c2c(=O)[nH]cnc12)[C@H](O)CO	

>  <FINGERPRINT> (3K8OA00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001000000000000000000000000000001100001000000000000001001000000000011000000000000000000000011000000010000000000000000000000110000000000001000000010000000000001000000000000000001100100000000000001000000000100000000000000000000000110000001000001001000000000000000000100010000000000000000000000000000000000000000000000100010000000001000000000111000000000000000000000000000000000010000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000111100000000000000000000001000000000000000000001000000001010000000000001000000000100000000001100000000000100010000110000000100111100000000100000011000000000000000111000000000000000100000000000000000100010000000000000111000000000000000000000000000010001010000000000010000000000000001000000000000100000000000000010000000000010000000100000100000000000000000100011000000000000000000110000000000000100000100000000010000000000000000000001010100000

>  <OB_MW> (3K8OA00)
268.117

>  <OB_logP> (3K8OA00)
-1.5542

>  <OB_PSA> (3K8OA00)
134.26

>  <OB_MR> (3K8OA00)
67.1955

>  <OB_HBD> (3K8OA00)
6

>  <OB_HBA1> (3K8OA00)
6

>  <FUNCT_GROUPS> (3K8OA00)
   1   23.338  -40.941    3.241   5   0     6   7  10  15   9
   2   24.658  -41.480    1.558   6   0     7  13   8  14  11  10
   3   25.576  -43.081    2.686   2   6    11  19
   4   20.633  -39.355    1.732   1   7    12
   5   19.476  -41.720    1.908   1  14    16
   6   18.172  -39.796    0.323   1  14    17
   7   21.404  -37.204   -0.390   1  14    18

>  <FUNCT_GROUPS_CONNECT> (3K8OA00)
   1   2
   1   4
   2   3
   4   5
   4   7
   5   6

>  <FINDSITE_POCKET> (3K8OA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3K8OA00)
4

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   19.3166  -39.3461    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9808  -38.0290    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927  -38.0252    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6334  -36.8593   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9841  -36.6847    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8356  -37.2699    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3739  -38.6821    2.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2979  -41.5024    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3874  -39.6694   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1903  -39.3303    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6264  -36.9638    2.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8861  -40.7907    3.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7510  -40.9944    0.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6438  -38.8715    0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8247  -40.4384    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8358  -35.6724    0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6000  -42.6687    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  1  0  0  0  0
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  4 18  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <MOLID> (3OF3A00)
3OF3A00

>  <SMILES_CANONICAL> (3OF3A00)
OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (3OF3A00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001000000000000000000000000000001100001000000000000000101000000000011000000000000000000000011000000010100000000000000000000110000000000001000100010000000000001000000000000000001100100000000000001000000000100000000000000000000001110000001000001001000000000000000000100010000000000000000000000000000000000000000000000100010000000001000000000111000000000000000000000000000000000110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000010000000000001000000000111100000000000000000000001000000000000000000001000000001010000000000001000000000100000000001100000000000100010000110000000100011100000000100000011000000000000000111000000000000000100000000000000000100010000000000000111000000000000000000000000000010001010000000000010000000000000001001000000000100000000000000010000000000010000000100000100000000000000000100011000000000000000000110000000000000100000100000000010000000000000000000101010100000

>  <OB_MW> (3OF3A00)
264.122

>  <OB_logP> (3OF3A00)
-1.0259

>  <OB_PSA> (3OF3A00)
105.24

>  <OB_MR> (3OF3A00)
72.736

>  <OB_HBD> (3OF3A00)
4

>  <OB_HBA1> (3OF3A00)
5

>  <FUNCT_GROUPS> (3OF3A00)
   1   22.836  -39.854    2.863   5   0     9  12   7   8  14
   2   23.972  -40.160    0.976   6   0     9  12  16  11  15  10
   3   24.470  -42.168    1.548   2   6    10  19
   4   20.626  -36.964    2.090   1   7    13
   5   18.825  -40.438    0.801   1  14    17
   6   18.836  -35.672    0.178   1  14    18

>  <FUNCT_GROUPS_CONNECT> (3OF3A00)
   1   2
   1   4
   2   3
   4   5
   4   6

>  <FINDSITE_POCKET> (3OF3A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3OF3A00)
4

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   23.0562  -40.5562    4.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5251  -41.3216    2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8718  -40.3199    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9231  -39.8254    3.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0020  -41.4601    4.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2481  -42.9728    2.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8066  -41.5822    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0984  -39.8928    1.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <MOLID> (1CB0A00)
1CB0A00

>  <SMILES_CANONICAL> (1CB0A00)
Nc1ncnc2[nH]cnc12	

>  <FINGERPRINT> (1CB0A00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (1CB0A00)
135.054

>  <OB_logP> (1CB0A00)
0.5163

>  <OB_PSA> (1CB0A00)
80.48

>  <OB_MR> (1CB0A00)
36.0881

>  <OB_HBD> (1CB0A00)
2

>  <OB_HBA1> (1CB0A00)
4

>  <FUNCT_GROUPS> (1CB0A00)
   1   23.662  -40.694    3.430   5   0     1   6   5   2   7
   2   24.831  -40.938    1.676   6   0     5  10   4   9   3   2
   3   26.248  -42.973    2.894   1   7     8

>  <FUNCT_GROUPS_CONNECT> (1CB0A00)
   1   2
   2   3

>  <FINDSITE_POCKET> (1CB0A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1CB0A00)
5

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   22.6831  -40.2629    3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640  -41.1273    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5364  -40.4181   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6024  -41.2321    3.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7260  -42.8471    1.8637 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2478  -41.4461    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5872  -39.6771    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <MOLID> (1JYSA00)
1JYSA00

>  <SMILES_CANONICAL> (1JYSA00)
Nc1ncnc2[nH]cnc12	

>  <FINGERPRINT> (1JYSA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (1JYSA00)
135.054

>  <OB_logP> (1JYSA00)
0.5163

>  <OB_PSA> (1JYSA00)
80.48

>  <OB_MR> (1JYSA00)
36.0881

>  <OB_HBD> (1JYSA00)
2

>  <OB_HBA1> (1JYSA00)
4

>  <FUNCT_GROUPS> (1JYSA00)
   1   23.246  -40.452    2.539   5   0     1   6   5   2   7
   2   24.319  -40.756    0.703   6   0     5  10   4   9   3   2
   3   25.726  -42.847    1.864   1   7     8

>  <FUNCT_GROUPS_CONNECT> (1JYSA00)
   1   2
   2   3

>  <FINDSITE_POCKET> (1JYSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1JYSA00)
5

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   23.6324  -40.0373    4.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0229  -40.9880    3.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5368  -39.3650    3.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5082  -41.0142    4.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6518  -42.8003    2.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2596  -41.5005    1.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6788  -39.6644    0.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <MOLID> (1WTAA00)
1WTAA00

>  <SMILES_CANONICAL> (1WTAA00)
Nc1ncnc2[nH]cnc12	

>  <FINGERPRINT> (1WTAA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (1WTAA00)
135.054

>  <OB_logP> (1WTAA00)
0.5163

>  <OB_PSA> (1WTAA00)
80.48

>  <OB_MR> (1WTAA00)
36.0881

>  <OB_HBD> (1WTAA00)
2

>  <OB_HBA1> (1WTAA00)
4

>  <FUNCT_GROUPS> (1WTAA00)
   1   24.212  -40.271    3.417   5   0     1   6   5   2   7
   2   25.336  -40.726    1.655   6   0     5  10   4   9   3   2
   3   26.652  -42.800    2.951   1   7     8

>  <FUNCT_GROUPS_CONNECT> (1WTAA00)
   1   2
   2   3

>  <FINDSITE_POCKET> (1WTAA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1WTAA00)
5

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   21.9812  -39.9264    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5219  -40.5592    3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9771  -40.8363    4.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3173  -42.1468    2.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8913  -40.5624    1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0891  -38.9027    1.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <MOLID> (2H8GA00)
2H8GA00

>  <SMILES_CANONICAL> (2H8GA00)
Nc1ncnc2[nH]cnc12	

>  <FINGERPRINT> (2H8GA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (2H8GA00)
135.054

>  <OB_logP> (2H8GA00)
0.5163

>  <OB_PSA> (2H8GA00)
80.48

>  <OB_MR> (2H8GA00)
36.0881

>  <OB_HBD> (2H8GA00)
2

>  <OB_HBA1> (2H8GA00)
4

>  <FUNCT_GROUPS> (2H8GA00)
   1   22.624  -39.980    3.743   5   0     1   6   5   2   7
   2   23.857  -40.007    1.950   6   0     5  10   4   9   3   2
   3   25.317  -42.147    2.973   1   7     8

>  <FUNCT_GROUPS_CONNECT> (2H8GA00)
   1   2
   2   3

>  <FINDSITE_POCKET> (2H8GA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2H8GA00)
5

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   21.5284  -40.1505    4.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1281  -40.8639    3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2323  -41.5007    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6106  -39.6846    2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5845  -39.2472    3.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4451  -41.1560    4.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7983  -42.6147    3.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6894  -40.8927    1.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0315  -39.0636    1.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <MOLID> (3BSFA00)
3BSFA00

>  <SMILES_CANONICAL> (3BSFA00)
Nc1ncnc2[nH]cnc12	

>  <FINGERPRINT> (3BSFA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (3BSFA00)
135.054

>  <OB_logP> (3BSFA00)
0.5163

>  <OB_PSA> (3BSFA00)
80.48

>  <OB_MR> (3BSFA00)
36.0881

>  <OB_HBD> (3BSFA00)
2

>  <OB_HBA1> (3BSFA00)
4

>  <FUNCT_GROUPS> (3BSFA00)
   1   22.244  -40.219    3.713   5   0     1   6   5   2   7
   2   23.643  -40.274    2.021   6   0     5  10   4   9   3   2
   3   24.798  -42.615    3.020   1   7     8

>  <FUNCT_GROUPS_CONNECT> (3BSFA00)
   1   2
   2   3

>  <FINDSITE_POCKET> (3BSFA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3BSFA00)
5

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   22.4900  -40.7622    3.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1539  -41.4723    2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3112  -42.0865    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9342  -40.8912   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4916  -40.5912    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4166  -40.1387    2.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0452  -42.9580    2.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6761  -41.7757    0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8211  -40.2643    0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <MOLID> (3E9RB00)
3E9RB00

>  <SMILES_CANONICAL> (3E9RB00)
Nc1ncnc2[nH]cnc12	

>  <FINGERPRINT> (3E9RB00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (3E9RB00)
135.054

>  <OB_logP> (3E9RB00)
0.5163

>  <OB_PSA> (3E9RB00)
80.48

>  <OB_MR> (3E9RB00)
36.0881

>  <OB_HBD> (3E9RB00)
2

>  <OB_HBA1> (3E9RB00)
4

>  <FUNCT_GROUPS> (3E9RB00)
   1   23.199  -40.905    2.782   5   0     1   6   5   2   7
   2   24.574  -41.172    1.149   6   0     5  10   4   9   3   2
   3   26.045  -42.958    2.649   1   7     8

>  <FUNCT_GROUPS_CONNECT> (3E9RB00)
   1   2
   2   3

>  <FINDSITE_POCKET> (3E9RB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3E9RB00)
5

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   26.2266  -44.2823    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8857  -42.5778    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5384  -43.7695    2.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1743  -42.0318    3.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4050  -40.7967    0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5002  -41.6219   -0.9905 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8579  -45.4347    1.5675 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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M  END
>  <MOLID> (3GB9A00)
3GB9A00

>  <SMILES_CANONICAL> (3GB9A00)
Fc1nc(N)c2[nH]cnc2n1	

>  <FINGERPRINT> (3GB9A00)
0000000000000000000000000000101000000000100000000001100000000000000000000001100000000000000000000000100000001000000001100010000000000000000000000000000001000000000000000000000011000000000000000001000000000000100000000000001100000000000000000000100011000000000000000100000000000001000000000000000000000000000000000000000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000000000010000000001000000001000000000000000000000000000000000000000000000000000010000000001000000100000000100001100000000000000001000000000000000000000000000000000001000000000000000000100000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000000000000000001100000000000000000000000000000000000000000000000000001011000000

>  <OB_MW> (3GB9A00)
153.045

>  <OB_logP> (3GB9A00)
0.6554

>  <OB_PSA> (3GB9A00)
80.48

>  <OB_MR> (3GB9A00)
36.0461

>  <OB_HBD> (3GB9A00)
2

>  <OB_HBA1> (3GB9A00)
4

>  <FUNCT_GROUPS> (3GB9A00)
   1   25.045  -41.474    0.019   5   0     4   3   9   5  10
   2   25.606  -43.148    1.247   6   0     1   7   2   3   4   6
   3   24.174  -42.032    3.326   1   7     8
   4   26.858  -45.435    1.567   1  13    11

>  <FUNCT_GROUPS_CONNECT> (3GB9A00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (3GB9A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3GB9A00)
5

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   23.9534  -39.7854    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8306  -39.4012    2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1181  -39.6614    4.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5260  -40.9000    0.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1277  -39.0374    1.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9005  -42.5098    2.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9253  -40.6882    4.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4235  -39.4065    5.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0457  -38.8634    3.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (3MMSA00)
3MMSA00

>  <SMILES_CANONICAL> (3MMSA00)
Nc1[nH]c2c(ncnc2N)n1	

>  <FINGERPRINT> (3MMSA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000001000000000000100000001000000001100010000000000000000000000000000001001000000000000000000011000000000000000000000000000000101000000000000000000000000000000000100000000000000000000100000000000001000000000000000000000000000000000100000000000000000000001000000000000100000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000010000000001000000000000000000000000000000000000000000000000000000000010000000000000000000100000000100001100000000000100001000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000100011000010000000000001100000000000000000000000000000000000000000000000000000011000000

>  <OB_MW> (3MMSA00)
150.065

>  <OB_logP> (3MMSA00)
0.6797

>  <OB_PSA> (3MMSA00)
106.5

>  <OB_MR> (3MMSA00)
40.4925

>  <OB_HBD> (3MMSA00)
3

>  <OB_HBA1> (3MMSA00)
5

>  <FUNCT_GROUPS> (3MMSA00)
   1   22.656  -39.834    3.463   5   0     3   2  11   5   9
   2   23.698  -40.164    1.573   6   0     1   7   2   3   4   6
   3   24.900  -42.510    2.527   1   7     8
   4   21.423  -39.406    5.576   1   7    10

>  <FUNCT_GROUPS_CONNECT> (3MMSA00)
   1   2
   1   4
   2   3

>  <FINDSITE_POCKET> (3MMSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3MMSA00)
5

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   25.1439  -41.4608    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8919  -40.8649    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6724  -42.4508    0.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2304  -40.6252    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7680  -41.7330    3.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9721  -40.1208    2.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9371  -43.6765    2.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (1A9QA00)
1A9QA00

>  <SMILES_CANONICAL> (1A9QA00)
O=c1[nH]cnc2nc[nH]c12	

>  <FINGERPRINT> (1A9QA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000000000000000000001100000000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000000000000000000001100100000000000001000000000000000000000000000000000010000000000000000000001000000000000100000000000000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000000000000000000000000000000000000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000100000000100001100000000000000001000000000000000011000000000000000001000000000000000000000000000000000010000000001000000000000000000000011000000000000000000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000001100000000000000000000000000000000000000000000000000001010000000

>  <OB_MW> (1A9QA00)
136.039

>  <OB_logP> (1A9QA00)
-0.3538

>  <OB_PSA> (1A9QA00)
74.43

>  <OB_MR> (1A9QA00)
34.5094

>  <OB_HBD> (1A9QA00)
2

>  <OB_HBA1> (1A9QA00)
3

>  <FUNCT_GROUPS> (1A9QA00)
   1   23.574  -41.042    3.026   5   0     3   2   9   5   8
   2   24.788  -41.658    1.409   6   0     1   7   2   3   4   6
   3   25.688  -43.275    2.575   2   6     4  10

>  <FUNCT_GROUPS_CONNECT> (1A9QA00)
   1   2
   2   3

>  <FINDSITE_POCKET> (1A9QA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1A9QA00)
6

$$$$

 FINDSITE201031013D

 12 13  0  0  0  0  0  0  0  0999 V2000
   21.9784  -40.5601    2.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8301  -40.5206   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0361  -39.8852    1.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973  -40.1953   -1.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5557  -41.4813    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6470  -39.9196   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9832  -41.4141    3.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8196  -42.7995    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3681  -40.3539    4.2218 I   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  2  0  0  0  0
M  END
>  <MOLID> (1C3XA00)
1C3XA00

>  <SMILES_CANONICAL> (1C3XA00)
Ic1[nH]c2nc(N)[nH]c(=O)c2n1	

>  <FINGERPRINT> (1C3XA00)
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>  <OB_MW> (1C3XA00)
276.946

>  <OB_logP> (1C3XA00)
0.4142

>  <OB_PSA> (1C3XA00)
100.45

>  <OB_MR> (1C3XA00)
51.6308

>  <OB_HBD> (1C3XA00)
3

>  <OB_HBA1> (1C3XA00)
4

>  <FUNCT_GROUPS> (1C3XA00)
   1   22.779  -40.697    2.147   5   0     1   6   3   4  10
   2   24.365  -40.902    0.677   6   0     3   9   2   8   5   4
   3   25.507  -42.422    1.879   2   6     5  11
   4   25.397  -40.195   -1.689   1   7     7
   5   20.368  -40.354    4.222   1  13    12

>  <FUNCT_GROUPS_CONNECT> (1C3XA00)
   1   2
   1   5
   2   3
   2   4

>  <FINDSITE_POCKET> (1C3XA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1C3XA00)
6

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   22.2689  -41.1963    3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9681  -41.7941    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1013  -42.4388    2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3886  -40.7828    1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2853  -40.3794    2.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2730  -42.0951    3.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4844  -41.9233    0.9434 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3097  -40.4747   -0.8484 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7830  -40.2824    0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6951  -43.3963    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <MOLID> (1ULBA00)
1ULBA00

>  <SMILES_CANONICAL> (1ULBA00)
Nc1[nH]c(=O)c2nc[nH]c2n1	

>  <FINGERPRINT> (1ULBA00)
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>  <OB_MW> (1ULBA00)
151.049

>  <OB_logP> (1ULBA00)
-0.1904

>  <OB_PSA> (1ULBA00)
100.45

>  <OB_MR> (1ULBA00)
38.9138

>  <OB_HBD> (1ULBA00)
3

>  <OB_HBA1> (1ULBA00)
4

>  <FUNCT_GROUPS> (1ULBA00)
   1   23.021  -41.249    3.044   5   0     1   6   5   2   7
   2   24.436  -41.340    1.466   6   0     5  10   4   8   3   2
   3   25.441  -42.986    2.471   2   6     3  11
   4   25.310  -40.475   -0.848   1   7     9

>  <FUNCT_GROUPS_CONNECT> (1ULBA00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (1ULBA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1ULBA00)
6

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
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   24.1541  -41.5868    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3902  -41.5816    3.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7455  -41.9881    0.7298 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5907  -40.6181   -1.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0966  -40.2746    0.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8807  -43.3035    2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <MOLID> (1VMKA00)
1VMKA00

>  <SMILES_CANONICAL> (1VMKA00)
Nc1[nH]c(=O)c2nc[nH]c2n1	

>  <FINGERPRINT> (1VMKA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000000000000000000001100000000000000000000000000000000001000000000000000000000011000000000000000000000000000000101100000000000000000000000000000000100000000000000001100100000000000001000000000000000000000000000000000110000000000000000000001000000000000100000000000000000000010000000000000000000000000000100000000000000000000000010000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000010000000000000000000100000000100001100000000000100001000000000000000011000000000000000001000000000000000000000000000000000010000000001000000000000000000000011000000000000000000000000000000000000000000100000000000000000000000000000000000100000000001000000000000100011000010000000000001100000000000000000000000000000010000000000000000000001010000000

>  <OB_MW> (1VMKA00)
151.049

>  <OB_logP> (1VMKA00)
-0.1904

>  <OB_PSA> (1VMKA00)
100.45

>  <OB_MR> (1VMKA00)
38.9138

>  <OB_HBD> (1VMKA00)
3

>  <OB_HBA1> (1VMKA00)
4

>  <FUNCT_GROUPS> (1VMKA00)
   1   23.214  -40.839    2.750   5   0     1   6   5   2   7
   2   24.689  -41.277    1.208   6   0     5  10   4   8   3   2
   3   25.643  -42.897    2.308   2   6     3  11
   4   25.591  -40.618   -1.170   1   7     9

>  <FUNCT_GROUPS_CONNECT> (1VMKA00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (1VMKA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1VMKA00)
6

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   22.2020  -40.8591    4.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8199  -41.5392    3.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9928  -42.1725    2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0968  -40.1866    3.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2109  -41.6837    4.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2439  -41.7145    1.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8920  -40.4561   -0.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237  -40.1974    1.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7323  -43.0156    3.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
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  4  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <MOLID> (1YQQA00)
1YQQA00

>  <SMILES_CANONICAL> (1YQQA00)
Nc1[nH]c(=O)c2nc[nH]c2n1	

>  <FINGERPRINT> (1YQQA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000000000000000000001100000000000000000000000000000000001000000000000000000000011000000000000000000000000000000101100000000000000000000000000000000100000000000000001100100000000000001000000000000000000000000000000000110000000000000000000001000000000000100000000000000000000010000000000000000000000000000100000000000000000000000010000000000000000000000000000000000000000000000000000000001000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000010000000000000000000100000000100001100000000000100001000000000000000011000000000000000001000000000000000000000000000000000010000000001000000000000000000000011000000000000000000000000000000000000000000100000000000000000000000000000000000100000000001000000000000100011000010000000000001100000000000000000000000000000010000000000000000000001010000000

>  <OB_MW> (1YQQA00)
151.049

>  <OB_logP> (1YQQA00)
-0.1904

>  <OB_PSA> (1YQQA00)
100.45

>  <OB_MR> (1YQQA00)
38.9138

>  <OB_HBD> (1YQQA00)
3

>  <OB_HBA1> (1YQQA00)
4

>  <FUNCT_GROUPS> (1YQQA00)
   1   22.879  -40.974    3.772   5   0     1   6   5   2   7
   2   24.195  -41.159    2.098   6   0     5  10   4   8   3   2
   3   25.415  -42.654    3.162   2   6     3  11
   4   24.892  -40.456   -0.368   1   7     9

>  <FUNCT_GROUPS_CONNECT> (1YQQA00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (1YQQA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1YQQA00)
6

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   23.4399  -40.6330    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7035  -40.6558    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0764  -42.4372    2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0299  -41.7560    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5677  -41.0836    4.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4959  -40.2009    3.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7103  -40.0345    1.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3361  -41.8062    1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4598  -42.0267    4.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404  -40.2081   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7127  -43.4404    2.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
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  2 10  2  0  0  0  0
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  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <MOLID> (1YR3A00)
1YR3A00

>  <SMILES_CANONICAL> (1YR3A00)
O=c1[nH]c(=O)c2nc[nH]c2[nH]1	

>  <FINGERPRINT> (1YR3A00)
0000000000000000000000000010101000000000100000000001100000000000000000000000100000000000000000000000001000000000000001100000000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000000000000000000001100100000000000001000000000000000000000000000000000010000000001100000000001000000000000100000000000000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000000010000000000000000000000000000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000100000000100001100000000000000001000000000000000011000000000000000001000000000000000100000000000000000011000000001000000000000000000000011000000000000000000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000001100000000000000000000000000000000000000000000000000001010000000

>  <OB_MW> (1YR3A00)
152.033

>  <OB_logP> (1YR3A00)
-1.0605

>  <OB_PSA> (1YR3A00)
94.4

>  <OB_MR> (1YR3A00)
37.3351

>  <OB_HBD> (1YR3A00)
3

>  <OB_HBA1> (1YR3A00)
3

>  <FUNCT_GROUPS> (1YR3A00)
   1   23.185  -41.138    3.735   5   0     1   4   9   5   6
   2   24.390  -41.205    1.957   6   0     1   7   2   8   3   4
   3   24.896  -40.400    0.130   2   6     2  10
   4   25.440  -43.010    2.672   2   6     3  11

>  <FUNCT_GROUPS_CONNECT> (1YR3A00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (1YR3A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1YR3A00)
6

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   25.1628  -40.7589    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7095  -40.4079    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4235  -41.3479    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5191  -41.9787    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6800  -40.4999    4.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8899  -41.7208    1.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0962  -40.1362    0.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7978  -41.4443    4.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5911  -39.9112    2.7928 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2361  -42.8932    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
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M  END
>  <MOLID> (3FNQA00)
3FNQA00

>  <SMILES_CANONICAL> (3FNQA00)
O=c1[nH]cnc2nc[nH]c12	

>  <FINGERPRINT> (3FNQA00)
0000000000000000000000000000101000000000100000000001100000000000000000000000100000000000000000000000000000000000000001100000000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000000000000000000001100100000000000001000000000000000000000000000000000010000000000000000000001000000000000100000000000000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000000000000000000000000000000000000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000100000000100001100000000000000001000000000000000011000000000000000001000000000000000000000000000000000010000000001000000000000000000000011000000000000000000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000001100000000000000000000000000000000000000000000000000001010000000

>  <OB_MW> (3FNQA00)
136.039

>  <OB_logP> (3FNQA00)
-0.3538

>  <OB_PSA> (3FNQA00)
74.43

>  <OB_MR> (3FNQA00)
34.5094

>  <OB_HBD> (3FNQA00)
2

>  <OB_HBA1> (3FNQA00)
3

>  <FUNCT_GROUPS> (3FNQA00)
   1   23.425  -40.719    3.164   5   0     3   2   9   5   8
   2   24.810  -41.052    1.462   6   0     1   7   2   3   4   6
   3   25.929  -42.501    2.682   2   6     4  10

>  <FUNCT_GROUPS_CONNECT> (3FNQA00)
   1   2
   2   3

>  <FINDSITE_POCKET> (3FNQA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FNQA00)
6

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   23.0565  -40.6683    2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5311  -40.8139    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0051  -40.3753    3.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4001  -40.3029    1.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3695  -41.6541    1.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2822  -41.8051    4.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936  -40.4240   -0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8679  -42.9472    3.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <MOLID> (3ODGA00)
3ODGA00

>  <SMILES_CANONICAL> (3ODGA00)
O=c1[nH]c(=O)c2nc[nH]c2[nH]1	

>  <FINGERPRINT> (3ODGA00)
0000000000000000000000000010101000000000100000000001100000000000000000000000100000000000000000000000001000000000000001100000000000000000000000000000000001000000000000000000000011000000000000000000000000000000100000000000000000000000000000000000000000000000000001100100000000000001000000000000000000000000000000000010000000001100000000001000000000000100000000000000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000000010000000000000000000000000000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000100000000100001100000000000000001000000000000000011000000000000000001000000000000000100000000000000000011000000001000000000000000000000011000000000000000000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000001100000000000000000000000000000000000000000000000000001010000000

>  <OB_MW> (3ODGA00)
152.033

>  <OB_logP> (3ODGA00)
-1.0605

>  <OB_PSA> (3ODGA00)
94.4

>  <OB_MR> (3ODGA00)
37.3351

>  <OB_HBD> (3ODGA00)
3

>  <OB_HBA1> (3ODGA00)
3

>  <FUNCT_GROUPS> (3ODGA00)
   1   22.860  -41.103    3.632   5   0     1   4   9   5   6
   2   24.228  -41.197    1.943   6   0     1   7   2   8   3   4
   3   24.681  -40.591    0.072   2   6     2  10
   4   25.530  -42.620    2.981   2   6     3  11

>  <FUNCT_GROUPS_CONNECT> (3ODGA00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (3ODGA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3ODGA00)
6

$$$$

 FINDSITE201031013D

 16 17  0  0  0  0  0  0  0  0999 V2000
   22.6405  -39.0872    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4043  -41.0395    3.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2938  -40.6395    4.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4449  -39.4907    4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092  -37.5497    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5891  -36.0659    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3895  -36.1763    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -37.4191    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7579  -38.6785    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5752  -38.7162    2.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4843  -40.1848    2.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8932  -38.4729    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1864  -41.9700    3.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3842  -35.1431    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2892  -37.7416    2.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6550  -39.8072    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <MOLID> (1RXSB00)
1RXSB00

>  <SMILES_CANONICAL> (1RXSB00)
OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O	

>  <FINGERPRINT> (1RXSB00)
0000000000000000000000000000001000000001010000000000000000000000000000000000000000000000000000001000001000000001000001100000000000000000000110000000000001100000000000000000000001000001010000000000000000000000000001000000000000000000000000000000000000000000000001100000000000000001000000001000000110000000000000001011000000001100000000000000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100010000000000001010100000010000100000000000000000011100100000000000110000000000001000000000000000000000000000000000000010000000000000000000100111000000000000000000000000000000000000000001000000000001100000000000100000000000001000000001000000000000000000000001000000100101100000000000000001000001000010000011000000000000000100000001000000000100000001000000000011000000000000000000000000000010001000000000000000000010000000000001000000000100000000000110000000000000000000000100001000000000000000010100011000000000000000000100000000101000000000000000000000000000000000000000000010000000

>  <OB_MW> (1RXSB00)
228.075

>  <OB_logP> (1RXSB00)
-1.8227

>  <OB_PSA> (1RXSB00)
104.55

>  <OB_MR> (1RXSB00)
53.1073

>  <OB_HBD> (1RXSB00)
3

>  <OB_HBA1> (1RXSB00)
5

>  <FUNCT_GROUPS> (1RXSB00)
   1   22.477  -39.838    3.155   6   0     1  11   2   3   4  10
   2   19.531  -37.587    2.247   3   3    15   5   8
   3   22.785  -38.737    1.462   2   6     1  12
   4   23.851  -41.571    3.571   2   6     2  13
   5   18.384  -35.143    0.895   1  14    14
   6   18.655  -39.807    1.452   1  14    16

>  <FUNCT_GROUPS_CONNECT> (1RXSB00)
   1   3
   1   4
   2   3
   2   5
   2   6

>  <FINDSITE_POCKET> (1RXSB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RXSB00)
7

$$$$

 FINDSITE201031013D

 17 18  0  0  0  0  0  0  0  0999 V2000
   17.9976  -38.6546    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5923  -37.3984    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3434  -36.4461    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5920  -36.1769    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8315  -37.5451    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8423  -38.9107    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4375  -41.0447    2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2869  -40.6689    3.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9244  -41.6044    4.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5387  -39.5669    3.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4456  -35.3656    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0697  -38.1451    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1542  -42.0200    2.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <MOLID> (1RXUA00)
1RXUA00

>  <SMILES_CANONICAL> (1RXUA00)
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	

>  <FINGERPRINT> (1RXUA00)
0000100000000000000000000000001000000001010000000000000000000000000000000000000000000000000000001000001000000001000001100001000000000000000110000000000001100010000000000000000001000001010000000000000000000000000001000000000000000000000000000000000000000000000001100000000000000001000000001000000110000000000000001011000000001100000000000000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100010000000000001010100000010000100000000000000000011100100000000000110000000000001000000000000000000000100000100000000010000000000000000000100111000000000000000000000001000000000000000001000000000001100001000000100000000000001000000001000000000000000000000001000000100101100000000000000001000001000010000011000000000100000100000001000000000100000001000000000011000000000000000000000000000010001000000000000000000010000000000001000000000100000000000110000000000000000000000100001000000000000000010100011000000000000000000100000000101000000000000000010000000000000000000000000010000000

>  <OB_MW> (1RXUA00)
242.09

>  <OB_logP> (1RXUA00)
-1.5143

>  <OB_PSA> (1RXUA00)
104.55

>  <OB_MR> (1RXUA00)
58.0733

>  <OB_HBD> (1RXUA00)
3

>  <OB_HBA1> (1RXUA00)
5

>  <FUNCT_GROUPS> (1RXUA00)
   1   22.589  -39.806    2.445   6   0    10  11   6  12   7   8
   2   19.635  -37.587    2.271   3   3    14   2   5
   3   22.972  -38.474    0.924   2   6     6  16
   4   23.847  -41.602    2.746   2   6     7  17
   5   18.717  -39.825    1.444   1  14    13
   6   18.446  -35.366    0.622   1  14    15

>  <FUNCT_GROUPS_CONNECT> (1RXUA00)
   1   2
   1   3
   1   4
   2   5
   2   6

>  <FINDSITE_POCKET> (1RXUA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RXUA00)
7

$$$$

 FINDSITE201031013D

 18 19  0  0  0  0  0  0  0  0999 V2000
   22.7201  -40.7097    3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6129  -41.0896    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9868  -39.1105    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1790  -37.4653    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2383  -36.5070    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8959  -36.6797    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1342  -37.7050    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9907  -39.0388    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7415  -40.2936    1.6516 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2637  -39.9595    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5905  -41.4598    4.9506 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <MOLID> (1TGVA00)
1TGVA00

>  <SMILES_CANONICAL> (1TGVA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O	

>  <FINGERPRINT> (1TGVA00)
0000000000000000000000000000001000000001010000000000000000000000100000000001010000000000000000001000011000000001000001100000000000000000001110000000000011100000000000000000000001000001111000000000000000000000000001000000000000000000000000000000000000000000000001100000000000000001000000101000000110000000000000001011000000001100000000000000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000001000100010000000000001010101000010000100000000000000000011110110000000000110000000000001000000000000000000000000100000000000011000000000000000000100111000000000000000000000000000000000000000001000000000001100000000000100000000000001000000001000000000000000000000001000000100111100000000000000001000001000011000011000000000000000100000001000000000100000001000000000011000000000000000000000000000010001000000000000000000010000000000001000000000100000010000111001000000000000000000100001000000000000000010100011100000000000000000100000000101000000100000000000000000000000000000000001010000000

>  <OB_MW> (1TGVA00)
262.06

>  <OB_logP> (1TGVA00)
-2.7128

>  <OB_PSA> (1TGVA00)
124.78

>  <OB_MR> (1TGVA00)
54.2271

>  <OB_HBD> (1TGVA00)
4

>  <OB_HBA1> (1TGVA00)
6

>  <FUNCT_GROUPS> (1TGVA00)
   1   22.850  -39.886    2.634   6   0     1   4  11   3  10   2
   2   20.002  -37.668    2.212   3   3    16   5   8
   3   24.001  -41.679    2.883   2   6     2  12
   4   23.081  -38.744    0.891   2   6     3  13
   5   22.590  -41.460    4.951   1  13    18
   6   21.415  -35.152    1.712   1  14    14
   7   19.148  -35.458    0.537   1  14    15
   8   18.264  -39.960    1.420   1  14    17

>  <FUNCT_GROUPS_CONNECT> (1TGVA00)
   1   3
   1   4
   2   4
   2   7
   2   8
   3   5
   6   7

>  <FINDSITE_POCKET> (1TGVA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1TGVA00)
7

$$$$

 FINDSITE201031013D

 21 22  0  0  0  0  0  0  0  0999 V2000
   20.5281  -35.3534    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6140  -35.9669    2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9241  -34.7445    4.1160 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 10  1  0  0  0  0
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 12 21  1  0  0  0  0
 13 21  2  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <MOLID> (1Y1QC00)
1Y1QC00

>  <SMILES_CANONICAL> (1Y1QC00)
O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	

>  <FINGERPRINT> (1Y1QC00)
0000000000000000000000000000001000000001010000000000000000000000100000000000000000000101000100001000001100000001000011100000000000000000001110000000000011100100000000000000000001000001010000000000000000000000010001000000000000000000000000000000000000000000000001100000000001000001000000101000000110000000000000001011000000001100000000000000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010100000000100110000000000001010100000010000100000000000000000011110110010100000110000000000001010100000000000100000000000000000000010000000000000000000100111000000000000000000000000000000000000000101000000000011100000000000100000000000001000000001010000000000000010000001000000100111100000000000000001000001000011000011000000000000000100000001000000000100000001000000000011000000000000000000000000000010001011100000000000000010000000000001000000000101000000000111000000000000000000000100001000000000000000010100011000000000000101000100000101101000000000000000000000000000000000001000000010000000

>  <OB_MW> (1Y1QC00)
324.036

>  <OB_logP> (1Y1QC00)
-2.7349

>  <OB_PSA> (1Y1QC00)
181.12

>  <OB_MR> (1Y1QC00)
65.1794

>  <OB_HBD> (1Y1QC00)
5

>  <OB_HBA1> (1Y1QC00)
9

>  <FUNCT_GROUPS> (1Y1QC00)
   1   23.636  -39.415    2.663   6   0     9  10   6  11   7   8
   2   21.612  -36.530    2.022   3   3    16   2   5
   3   23.086  -39.671    0.665   2   6     6  19
   4   24.811  -40.936    3.632   2   6     7  20
   5   17.971  -34.780    4.133   5   9    21  12  13  14  15
   6   18.520  -37.143    2.017   1  14    17
   7   20.210  -37.357   -0.149   1  14    18

>  <FUNCT_GROUPS_CONNECT> (1Y1QC00)
   1   2
   1   3
   1   4
   2   7
   5   6
   6   7

>  <FINDSITE_POCKET> (1Y1QC00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Y1QC00)
7

$$$$

 FINDSITE201031013D

 17 18  0  0  0  0  0  0  0  0999 V2000
   22.7440  -39.0128    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0964  -39.8010    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
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  2 11  1  0  0  0  0
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  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
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  5 10  1  0  0  0  0
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  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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M  END
>  <MOLID> (2HWUA00)
2HWUA00

>  <SMILES_CANONICAL> (2HWUA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	

>  <FINGERPRINT> (2HWUA00)
0000000000000000000000000000001000000001010000000000000000000000100000000000000000000000000000001000001000000001000001100000000000000000001110000000000011100000000000000000000001000001010000000000000000000000000001000000000000000000000000000000000000000000000001100000000000000001000000101000000110000000000000001011000000001100000000000000000000001100010000000000000110000000000000000000000000000000100100000000000000000011110010000000000100010000000000001010100000010000100000000000000000011110110000000000110000000000001000000000000000000000000000000000000010000000000000000000100111000000000000000000000000000000000000000001000000000001100000000000100000000000001000000001000000000000000000000001000000100111100000000000000001000001000011000011000000000000000100000001000000000100000001000000000011000000000000000000000000000010001000000000000000000010000000000001000000000100000000000111000000000000000000000100001000000000000000010100011000000000000000000100000000101000000000000000000000000000000000000000000010000000

>  <OB_MW> (2HWUA00)
244.07

>  <OB_logP> (2HWUA00)
-2.8519

>  <OB_PSA> (2HWUA00)
124.78

>  <OB_MR> (2HWUA00)
54.2691

>  <OB_HBD> (2HWUA00)
4

>  <OB_HBA1> (2HWUA00)
6

>  <FUNCT_GROUPS> (2HWUA00)
   1   22.709  -39.680    2.634   6   0     1  11   2   3   4  10
   2   19.724  -37.718    2.067   3   3    16   5   8
   3   22.782  -38.673    0.853   2   6     1  12
   4   24.019  -41.316    2.911   2   6     2  13
   5   21.426  -35.273    1.641   1  14    14
   6   19.121  -35.242    0.595   1  14    15
   7   18.096  -39.801    1.259   1  14    17

>  <FUNCT_GROUPS_CONNECT> (2HWUA00)
   1   3
   1   4
   2   3
   2   6
   2   7
   5   6

>  <FINDSITE_POCKET> (2HWUA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2HWUA00)
7

$$$$

 FINDSITE201031013D

 16 17  0  0  0  0  0  0  0  0999 V2000
   22.7056  -38.7199    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4412  -40.6826    2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4489  -40.4587    3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5658  -39.3386    3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7409  -36.4962    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4335  -36.7886    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4076  -37.6924    2.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092  -40.2331    1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
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  2 11  1  0  0  0  0
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  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <MOLID> (3KUKA00)
3KUKA00

>  <SMILES_CANONICAL> (3KUKA00)
OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O	

>  <FINGERPRINT> (3KUKA00)
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>  <OB_MW> (3KUKA00)
228.075

>  <OB_logP> (3KUKA00)
-1.8227

>  <OB_PSA> (3KUKA00)
104.55

>  <OB_MR> (3KUKA00)
53.1073

>  <OB_HBD> (3KUKA00)
3

>  <OB_HBA1> (3KUKA00)
5

>  <FUNCT_GROUPS> (3KUKA00)
   1   22.568  -39.561    2.483   6   0     1  11   2   3   4  10
   2   19.612  -37.647    2.201   3   3    15   5   8
   3   22.787  -38.305    0.874   2   6     1  12
   4   23.937  -41.311    2.697   2   6     2  13
   5   18.624  -35.676    0.117   1  14    14
   6   18.409  -40.233    1.962   1  14    16

>  <FUNCT_GROUPS_CONNECT> (3KUKA00)
   1   3
   1   4
   2   3
   2   5
   2   6

>  <FINDSITE_POCKET> (3KUKA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KUKA00)
7

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   17.4686  -41.6865    2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6490  -40.6949    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068  -39.2053    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4972  -37.9412    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0572  -38.3059    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700  -38.3585    2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6455  -39.4910    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7117  -40.1477    3.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3031  -40.9897    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4116  -41.6826    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0783  -40.4137    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6885  -40.0442    1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2474  -38.9143    2.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6778  -41.0415    3.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0991  -42.6132    2.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7662  -41.3552    0.8174 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0210  -39.7031    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7506  -36.4976    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2120  -37.0928   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2780  -41.7763    2.3882 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <MOLID> (1K27A00)
1K27A00

>  <SMILES_CANONICAL> (1K27A00)
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1K27A00)
0001000000000000000000000000101000000001100000001100100000000000001000000001000000000001000000101100100010011000000001100011000000000000000001000000000111000000000000000000000011100000000100000000000000000000111000000000000000000010000000000001100000000000000001000111000000001001000000000000001000001010010000001100000001100001001100000000000000000100010000000000101100010000000000000000100000000001000010000000001000000000101001000000100000000000000000000010110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000001001000000000001000000001000000000001000000001010000000000000000000001000000000001100000000000100010000110000000100111100000000000010111000000000001000110000000000000000100000000000000000100011000000000000111000000000000000000000000000000000010000000000011000000100000001000000000000000000000000001010000000000010000000001000100001010000000000100011000000000000000100110000000000000100000100000000010000011000000010000011011100000

>  <OB_MW> (1K27A00)
295.11

>  <OB_logP> (1K27A00)
0.5478

>  <OB_PSA> (1K27A00)
145.38

>  <OB_MR> (1K27A00)
81.8114

>  <OB_HBD> (1K27A00)
5

>  <OB_HBA1> (1K27A00)
7

>  <FUNCT_GROUPS> (1K27A00)
   1   23.414  -40.365    3.021   5   0     9  12   7   8  14
   2   24.721  -40.689    1.334   6   0     9  12  17  11  16  10
   3   18.970  -41.526    2.090   3   4    20   1   2
   4   20.247  -38.914    2.492   1   7    13
   5   26.099  -42.613    2.797   1   7    15
   6   21.751  -36.498    0.581   1  14    18
   7   19.212  -37.093   -0.024   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1K27A00)
   1   2
   1   4
   2   5
   3   4
   4   7
   6   7

>  <FINDSITE_POCKET> (1K27A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1K27A00)
8

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.8895  -40.8653    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2864  -39.6477    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9244  -38.2310    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8668  -36.8829    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3959  -37.1252    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9479  -37.4712    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9288  -38.6181    3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2028  -39.2440    4.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4447  -40.2830    3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3347  -41.1023    2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6885  -39.8602    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7442  -39.2974    2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6003  -38.0018    3.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1047  -40.2392    4.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0621  -42.0870    2.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4200  -40.8448    0.8834 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8201  -39.0330    0.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1954  -35.4620    1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5513  -35.9208    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4043  -40.2434   -0.0142 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <MOLID> (1Y6RA00)
1Y6RA00

>  <SMILES_CANONICAL> (1Y6RA00)
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1Y6RA00)
0001000000000000000000000000101000000001100000001100100000000000001000000001000000000001000000101100100010011000000001100011000000000000000001000000000111000000000000000000000011100000000100000000000000000000111000000000000000000010000000000001100000000000000001000111000000001001000000000000001000001010010000001100000001100001001100000000000000000100010000000000101100010000000000000000100000000001000010000000001000000000101001000000100000000000000000000010110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000001001000000000001000000001000000000001000000001010000000000000000000001000000000001100000000000100010000110000000100111100000000000010111000000000001000110000000000000000100000000000000000100011000000000000111000000000000000000000000000000000010000000000011000000100000001000000000000000000000000001010000000000010000000001000100001010000000000100011000000000000000100110000000000000100000100000000010000011000000010000011011100000

>  <OB_MW> (1Y6RA00)
295.11

>  <OB_logP> (1Y6RA00)
0.5478

>  <OB_PSA> (1Y6RA00)
145.38

>  <OB_MR> (1Y6RA00)
81.8114

>  <OB_HBD> (1Y6RA00)
5

>  <OB_HBA1> (1Y6RA00)
7

>  <FUNCT_GROUPS> (1Y6RA00)
   1   22.698  -39.559    3.474   5   0     9  12   7   8  14
   2   23.578  -40.063    1.575   6   0     9  12  17  11  16  10
   3   18.269  -40.249    0.470   3   4    20   1   2
   4   19.600  -38.002    3.166   1   7    13
   5   25.062  -42.087    2.787   1   7    15
   6   21.195  -35.462    1.527   1  14    18
   7   18.551  -35.921    1.131   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Y6RA00)
   1   2
   1   4
   2   5
   3   4
   4   7
   6   7

>  <FINDSITE_POCKET> (1Y6RA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Y6RA00)
8

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   17.0758  -41.0051    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885  -39.6783    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9922  -38.2954    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9609  -36.9146    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5235  -37.0987    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9458  -37.5969    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9637  -38.8218    2.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0425  -39.5938    4.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5083  -40.4405    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5383  -41.1698    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2244  -39.6833    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9346  -39.3741    2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5757  -38.1574    2.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9415  -40.5557    4.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1656  -42.2141    2.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8713  -40.7504    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2435  -38.9425    0.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3480  -35.5099    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6774  -35.9043    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5482  -40.2000   -0.6388 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <MOLID> (1ZOSA00)
1ZOSA00

>  <SMILES_CANONICAL> (1ZOSA00)
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1ZOSA00)
0001000000000000000000000000101000000001100000001100100000000000001000000001000000000001000000101100100010011000000001100011000000000000000001000000000111000000000000000000000011100000000100000000000000000000111000000000000000000010000000000001100000000000000001000111000000001001000000000000001000001010010000001100000001100001001100000000000000000100010000000000101100010000000000000000100000000001000010000000001000000000101001000000100000000000000000000010110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000001001000000000001000000001000000000001000000001010000000000000000000001000000000001100000000000100010000110000000100111100000000000010111000000000001000110000000000000000100000000000000000100011000000000000111000000000000000000000000000000000010000000000011000000100000001000000000000000000000000001010000000000010000000001000100001010000000000100011000000000000000100110000000000000100000100000000010000011000000010000011011100000

>  <OB_MW> (1ZOSA00)
295.11

>  <OB_logP> (1ZOSA00)
0.5478

>  <OB_PSA> (1ZOSA00)
145.38

>  <OB_MR> (1ZOSA00)
81.8114

>  <OB_HBD> (1ZOSA00)
5

>  <OB_HBA1> (1ZOSA00)
7

>  <FUNCT_GROUPS> (1ZOSA00)
   1   22.687  -39.783    3.266   5   0     9  12   7   8  14
   2   23.896  -40.049    1.468   6   0     9  12  17  11  16  10
   3   18.413  -40.260   -0.161   3   4    20   1   2
   4   19.576  -38.157    2.822   1   7    13
   5   25.166  -42.214    2.699   1   7    15
   6   21.348  -35.510    1.461   1  14    18
   7   18.677  -35.904    0.941   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1ZOSA00)
   1   2
   1   4
   2   5
   3   4
   4   7
   6   7

>  <FINDSITE_POCKET> (1ZOSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1ZOSA00)
8

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.1159  -39.9974    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7206  -39.2799    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1877  -40.3498    2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1518  -41.2436    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9790  -39.1772    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8215  -37.8479    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5355  -36.7940    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9275  -36.6851    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9078  -37.3807    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7831  -38.5697    2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6657  -39.2063    3.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5222  -37.8547    2.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1890  -39.0998    0.6189 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6130  -41.0445    0.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5332  -40.2836    3.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6248  -42.2854    2.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1955  -40.2756    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7158  -35.6078    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2035  -35.3039    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOLID> (2I4TA00)
2I4TA00

>  <SMILES_CANONICAL> (2I4TA00)
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (2I4TA00)
0001000000000000000000000000101000000001100000001100100000000000000000000001000000000001000000101100100010001000000001100011000000000000001011000000000111000000000000000000000011000000000100000000000000000000111000000000000000000010000000000001100000000000000000000101000000001001000000000000000000001000000000001100000001100001001100000000000000000100010000000000000100010000000000000000100000000000000010000000001000000001101000000000100000000000000000000010110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000000000000000001000000000111100000001001000000000001000000001000000000001000000001010000000000000000000001000000000001100000000000100010000110000000100111100000000000000011000000000000000100000000000000000100000000000000000100011000000000000111000000000000000000000000000000000010000000000010000000100000001000000000000000000000000000010000000000010000000000000100001010000000000100011000000000000000100110000000000000100000100000000010000000000000000000011011100000

>  <OB_MW> (2I4TA00)
265.117

>  <OB_logP> (2I4TA00)
-0.8229

>  <OB_PSA> (2I4TA00)
140.31

>  <OB_MR> (2I4TA00)
70.5752

>  <OB_HBD> (2I4TA00)
6

>  <OB_HBA1> (2I4TA00)
7

>  <FUNCT_GROUPS> (2I4TA00)
   1   22.383  -39.562    3.030   5   0     2   3  15  11  10
   2   23.675  -40.164    1.358   6   0     1  14   4   3   2  13
   3   19.522  -37.855    2.356   1   7    12
   4   24.625  -42.285    2.890   1   7    16
   5   19.196  -40.276    1.246   1  14    17
   6   18.716  -35.608    0.377   1  14    18
   7   21.203  -35.304    1.236   1  14    19

>  <FUNCT_GROUPS_CONNECT> (2I4TA00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (2I4TA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2I4TA00)
8

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.1230  -39.8844    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7830  -39.3555    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2658  -40.5017    2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2244  -41.3414    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2229  -39.1816    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0465  -37.8625    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7645  -36.6873    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1346  -36.6431    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0581  -37.4859    2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8931  -38.7205    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7809  -39.4696    3.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6775  -37.9390    2.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2013  -39.0388    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6360  -40.9976    0.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6232  -40.5457    3.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7462  -42.4782    2.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0577  -40.3795    1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0133  -35.4546    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4173  -35.2736    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
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  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <MOLID> (2I4TC00)
2I4TC00

>  <SMILES_CANONICAL> (2I4TC00)
O=C[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (2I4TC00)
0001000000000101100000000000101000000001100000001100100000000000000000000001000000000001000000101100100010001000000001100011000000000000000001000000000111000000000000000000000011000000000100000000000000000000111000000000000000000010000000000001100000000000000000000101000000001001000000000000000000001000000000001100000001100001001100000000000000000100010000000000000100110000000000000001111000000000100010000001101000000000101000000000100000000010100000000010110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000000000000000001000000000011100000001001000000000001000000001000000000001000000001010000000000000000000001000000000001100000000000100010100110000000100111100000000000000011000000000000000100000000000000000100000000000000000100011000000000000111000000000000000000000000000000000010000000000010000000100000001000000000000000000000000000010000000000010000000000000100001010000000000100011000000000000000100110000000000000110000100000000010000000000000000000011011100000

>  <OB_MW> (2I4TC00)
263.102

>  <OB_logP> (2I4TC00)
-0.6163

>  <OB_PSA> (2I4TC00)
137.15

>  <OB_MR> (2I4TC00)
69.6134

>  <OB_HBD> (2I4TC00)
5

>  <OB_HBA1> (2I4TC00)
7

>  <FUNCT_GROUPS> (2I4TC00)
   1   22.474  -39.745    3.037   5   0     2   3  15  11  10
   2   23.717  -40.178    1.288   6   0     1  14   4   3   2  13
   3   19.678  -37.939    2.585   1   7    12
   4   24.746  -42.478    2.490   1   7    16
   5   19.058  -40.380    1.260   1  14    17
   6   19.013  -35.455    0.724   1  14    18
   7   21.417  -35.274    1.607   1  14    19

>  <FUNCT_GROUPS_CONNECT> (2I4TC00)
   1   2
   1   3
   2   4
   3   5
   3   6
   6   7

>  <FINDSITE_POCKET> (2I4TC00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2I4TC00)
8

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.6795  -41.0430    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1274  -39.7448    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6334  -38.4436    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6878  -37.1816    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2318  -37.3455    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7053  -37.7661    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8761  -38.7605    3.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9394  -39.6693    4.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278  -40.5989    2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2527  -41.3828    1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8956  -39.9052    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6793  -39.4587    2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3441  -38.2494    3.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8537  -40.6865    3.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8805  -42.4553    2.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5219  -40.9969    0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0380  -39.1272    0.7597 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0721  -35.7952    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4768  -36.1229    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1338  -40.3998   -0.1321 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <MOLID> (3EEIA00)
3EEIA00

>  <SMILES_CANONICAL> (3EEIA00)
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (3EEIA00)
0001000000000000000000000000101000000001100000001100100000000000001000000001000000000001000000101100100010011000000001100011000000000000000001000000000111000000000000000000000011100000000100000000000000000000111000000000000000000010000000000001100000000000000001000111000000001001000000000000001000001010010000001100000001100001001100000000000000000100010000000000101100010000000000000000100000000001000010000000001000000000101001000000100000000000000000000010110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000001001000000000001000000001000000000001000000001010000000000000000000001000000000001100000000000100010000110000000100111100000000000010111000000000001000110000000000000000100000000000000000100011000000000000111000000000000000000000000000000000010000000000011000000100000001000000000000000000000000001010000000000010000000001000100001010000000000100011000000000000000100110000000000000100000100000000010000011000000010000011011100000

>  <OB_MW> (3EEIA00)
295.11

>  <OB_logP> (3EEIA00)
0.5478

>  <OB_PSA> (3EEIA00)
145.38

>  <OB_MR> (3EEIA00)
81.8114

>  <OB_HBD> (3EEIA00)
5

>  <OB_HBA1> (3EEIA00)
7

>  <FUNCT_GROUPS> (3EEIA00)
   1   22.546  -39.862    3.212   5   0     9  12   7   8  14
   2   23.628  -40.236    1.307   6   0     9  12  17  11  16  10
   3   18.035  -40.397    0.320   3   4    20   1   2
   4   19.344  -38.249    3.060   1   7    13
   5   24.881  -42.455    2.407   1   7    15
   6   21.072  -35.795    1.373   1  14    18
   7   18.477  -36.123    1.004   1  14    19

>  <FUNCT_GROUPS_CONNECT> (3EEIA00)
   1   2
   1   4
   2   5
   3   4
   4   7
   6   7

>  <FINDSITE_POCKET> (3EEIA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3EEIA00)
8

$$$$

 FINDSITE201031013D

 14 14  0  0  0  0  0  0  0  0999 V2000
   19.6690  -41.3179    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2072  -39.9974    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0787  -37.8443    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7858  -38.2278    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8452  -39.2542    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0145  -42.0226    2.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3944  -39.0767    2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0777  -37.0647   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9266  -36.7378    1.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0322  -34.1660    1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3139  -35.2580    3.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5440  -34.7590    1.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1594  -35.0566    2.0101 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <MOLID> (1A9TA00)
1A9TA00

>  <SMILES_CANONICAL> (1A9TA00)
O=C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (1A9TA00)
0000000000000101000000000000000000000001000000000100000000000000000000000000000000000101000000000000000000000001000010100000000000000000001010000000000001000101000000000000000000000000000000000000000000000000011010000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000010000000000000000000000000000000000000010000000000000011010000000000000001010000000000100000000010000000000000000000100000000010100000000000000000100000000000000000000010100000101010000010100000100000000000000010100000000000100000100000000000000000000000000000000000000101000000000000000000000000000000000000000101000000001011000000000000000001000000001000000000010001000010001010100010000000000101000000000000000000000000000010000000000000000000000101000000000000000010000001000000000000000000000000000000000000000000000000100000000000000000000000000010100000000001000000000010000000000000000000000000001000000000000000000000000000000000000101000000000111000000000000000000000000000000000000001000000000000000

>  <OB_MW> (1A9TA00)
228.004

>  <OB_logP> (1A9TA00)
-2.2587

>  <OB_PSA> (1A9TA00)
143.33

>  <OB_MR> (1A9TA00)
39.7157

>  <OB_HBD> (1A9TA00)
4

>  <OB_HBA1> (1A9TA00)
8

>  <FUNCT_GROUPS> (1A9TA00)
   1   19.543  -38.983    2.011   3   3     7   2   3
   2   19.190  -35.174    2.035   5   9    14  10  11  12  13
   3   19.014  -42.023    2.893   1  14     6
   4   21.078  -37.065   -0.019   1  14     8
   5   18.890  -38.515   -0.728   1  14     9

>  <FUNCT_GROUPS_CONNECT> (1A9TA00)
   1   3
   1   5
   2   4
   4   5

>  <FINDSITE_POCKET> (1A9TA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1A9TA00)
9

$$$$

 FINDSITE201031013D

 14 14  0  0  0  0  0  0  0  0999 V2000
   19.0279  -38.7072    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8730  -37.2876    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0801  -35.9974    2.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -35.8509    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5178  -36.1125    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4411  -34.9746    3.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1978  -34.8731    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9118  -33.2821    4.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5233  -35.7387    5.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993  -34.7004    4.0375 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOLID> (1RXCB00)
1RXCB00

>  <SMILES_CANONICAL> (1RXCB00)
O=C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (1RXCB00)
0000000000000101000000000000000000000001000000000100000000000000000000000000000000000101000000000000000000000001000010100000000000000000001010000000000001000101000000000000000000000000000000000000000000000000011010000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000010000000000000000000000000000000000000010000000000000011010000000000000001010000000000100000000010000000000000000000100000000010100000000000000000100000000000000000000010100000101010000010100000100000000000000010100000000000100000100000000000000000000000000000000000000101000000000000000000000000000000000000000101000000001011000000000000000001000000001000000000010001000010001010100010000000000101000000000000000000000000000010000000000000000000000101000000000000000010000001000000000000000000000000000000000000000000000000100000000000000000000000000010100000000001000000000010000000000000000000000000001000000000000000000000000000000000000101000000000111000000000000000000000000000000000000001000000000000000

>  <OB_MW> (1RXCB00)
228.004

>  <OB_logP> (1RXCB00)
-2.2587

>  <OB_PSA> (1RXCB00)
143.33

>  <OB_MR> (1RXCB00)
39.7157

>  <OB_HBD> (1RXCB00)
4

>  <OB_HBA1> (1RXCB00)
8

>  <FUNCT_GROUPS> (1RXCB00)
   1   19.511  -36.893    2.264   3   3     7   2   3
   2   17.979  -34.711    4.011   5   9    14  10  11  12  13
   3   18.601  -39.719    1.660   1  14     6
   4   21.489  -34.714    1.296   1  14     8
   5   18.513  -35.103    0.516   1  14     9

>  <FUNCT_GROUPS_CONNECT> (1RXCB00)
   1   2
   1   3
   1   4
   1   5

>  <FINDSITE_POCKET> (1RXCB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RXCB00)
9

$$$$

 FINDSITE201031013D

 14 14  0  0  0  0  0  0  0  0999 V2000
   19.3564  -38.6222    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8171  -37.2536    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0413  -36.1268    2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7209  -35.9544    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5438  -36.0852    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6147  -39.6479    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9475  -37.0340    2.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3963  -34.6984    1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7214  -34.9171    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5506  -34.8545    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8901  -33.3180    4.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1648  -34.8320    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6902  -35.7907    4.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0066  -34.6095    3.6248 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <MOLID> (1TGYA00)
1TGYA00

>  <SMILES_CANONICAL> (1TGYA00)
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (1TGYA00)
0000000000000000000000000000000000000001000000000000000000000000000000000000000000000101000000000000000000000001000010100000000000000000001010000000000001000101000000000000000000000000000000000000000000000000011010000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000010000000000000000000000000000000000000010000000000000010000000000000000000000000000000000000000000000000000010000000100000000010100000000000000000100000000000000000000000000000101010100010100000100000000000000010100000000000100000000000000000000000000000000000000000000101000000000000000000000000000000000000000101000000001011000000000000000001000000001000000000010001000010001010000010000000000101000000000000000000000000000010000000000000000000000100000000000000000010000001000000000000000000000000000000000000000000000000100000000000000000000000000010100000000001000000000010000000000000000000000000001000000000000000000000000000000000000101000000000111000000000000000000000000000000000000001000000000000000

>  <OB_MW> (1TGYA00)
230.019

>  <OB_logP> (1TGYA00)
-2.4653

>  <OB_PSA> (1TGYA00)
146.49

>  <OB_MR> (1TGYA00)
40.6775

>  <OB_HBD> (1TGYA00)
5

>  <OB_HBA1> (1TGYA00)
8

>  <FUNCT_GROUPS> (1TGYA00)
   1   19.237  -36.828    2.187   3   3     7   2   3
   2   18.052  -34.669    3.654   5   9    14  10  11  12  13
   3   18.615  -39.648    1.366   1  14     6
   4   21.396  -34.698    1.314   1  14     8
   5   18.721  -34.917    0.514   1  14     9

>  <FUNCT_GROUPS_CONNECT> (1TGYA00)
   1   2
   1   3
   1   5
   4   5

>  <FINDSITE_POCKET> (1TGYA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1TGYA00)
9

$$$$

 FINDSITE201031013D

 14 14  0  0  0  0  0  0  0  0999 V2000
   18.6542  -39.0656    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3246  -37.7115    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6398  -36.5876    2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2808  -36.3873    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5641  -33.7394    4.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2208  -36.2225    4.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479  -35.1628    3.9271 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <MOLID> (3BJEA00)
3BJEA00

>  <SMILES_CANONICAL> (3BJEA00)
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (3BJEA00)
0000000000000000000000000000000000000001000000000000000000000000000000000000000000000101000000000000000000000001000010100000000000000000001010000000000001000101000000000000000000000000000000000000000000000000011010000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000010000000000000000000000000000000000000010000000000000010000000000000000000000000000000000000000000000000000010000000100000000010100000000000000000100000000000000000000000000000101010100010100000100000000000000010100000000000100000000000000000000000000000000000000000000101000000000000000000000000000000000000000101000000001011000000000000000001000000001000000000010001000010001010000010000000000101000000000000000000000000000010000000000000000000000100000000000000000010000001000000000000000000000000000000000000000000000000100000000000000000000000000010100000000001000000000010000000000000000000000000001000000000000000000000000000000000000101000000000111000000000000000000000000000000000000001000000000000000

>  <OB_MW> (3BJEA00)
230.019

>  <OB_logP> (3BJEA00)
-2.4653

>  <OB_PSA> (3BJEA00)
146.49

>  <OB_MR> (3BJEA00)
40.6775

>  <OB_HBD> (3BJEA00)
5

>  <OB_HBA1> (3BJEA00)
8

>  <FUNCT_GROUPS> (3BJEA00)
   1   18.869  -37.347    2.203   3   3     7   2   3
   2   17.613  -35.167    3.871   5   9    14  10  11  12  13
   3   18.133  -40.122    1.386   1  14     6
   4   21.020  -35.161    1.184   1  14     8
   5   18.218  -35.428    0.430   1  14     9

>  <FUNCT_GROUPS_CONNECT> (3BJEA00)
   1   2
   1   3
   1   5
   4   5

>  <FINDSITE_POCKET> (3BJEA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3BJEA00)
9

$$$$

 FINDSITE201031013D

 14 14  0  0  0  0  0  0  0  0999 V2000
   19.8382  -40.6549    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <MOLID> (3FB1A00)
3FB1A00

>  <SMILES_CANONICAL> (3FB1A00)
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (3FB1A00)
0000000000000000000000000000000000000001000000000000000000000000000000000000000000000101000000000000000000000001000010100000000000000000001010000000000001000101000000000000000000000000000000000000000000000000011010000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000010000000000000000000000000000000000000010000000000000010000000000000000000000000000000000000000000000000000010000000100000000010100000000000000000100000000000000000000000000000101010100010100000100000000000000010100000000000100000000000000000000000000000000000000000000101000000000000000000000000000000000000000101000000001011000000000000000001000000001000000000010001000010001010000010000000000101000000000000000000000000000010000000000000000000000100000000000000000010000001000000000000000000000000000000000000000000000000100000000000000000000000000010100000000001000000000010000000000000000000000000001000000000000000000000000000000000000101000000000111000000000000000000000000000000000000001000000000000000

>  <OB_MW> (3FB1A00)
230.019

>  <OB_logP> (3FB1A00)
-2.4653

>  <OB_PSA> (3FB1A00)
146.49

>  <OB_MR> (3FB1A00)
40.6775

>  <OB_HBD> (3FB1A00)
5

>  <OB_HBA1> (3FB1A00)
8

>  <FUNCT_GROUPS> (3FB1A00)
   1   19.247  -38.512    1.898   3   3     7   2   3
   2   19.039  -35.062    2.505   5   9    14  10  11  12  13
   3   19.681  -41.457    2.371   1  14     6
   4   20.091  -36.420   -0.170   1  14     8
   5   17.988  -37.872   -0.211   1  14     9

>  <FUNCT_GROUPS_CONNECT> (3FB1A00)
   1   3
   1   5
   2   4
   4   5

>  <FINDSITE_POCKET> (3FB1A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FB1A00)
9

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOLID> (1Y6QA00)
1Y6QA00

>  <SMILES_CANONICAL> (1Y6QA00)
CSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (1Y6QA00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001000000001000100000011000000001100111000000000000000001000000000011000000000000000000000011000000000100000000000000000000110000000000000000100010000000000001100000000000000001000100000000000001000000000000000000000000010000001100000001000001001000000000000000000100010000000000010000010000000000000000000000000001000010000000001000000000100001000000000000000000000001000000110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000000000000000000001000000001000000000001000000001010000000000000000000000000000000001100000000000100010000110000000100011100000000000011111000000000000000100000000000000000100000000000000000100010000000000000111000000000000000000000000000000000010000000000010000010100000001001000000000000000000000000010000000000010000000001000100001000000000000100011000000000001000000110000000000000100000100000000010000001000000010000001011100000

>  <OB_MW> (1Y6QA00)
293.131

>  <OB_logP> (1Y6QA00)
1.2149

>  <OB_PSA> (1Y6QA00)
116.36

>  <OB_MR> (1Y6QA00)
85.5509

>  <OB_HBD> (1Y6QA00)
3

>  <OB_HBA1> (1Y6QA00)
6

>  <FUNCT_GROUPS> (1Y6QA00)
   1   22.727  -39.713    3.550   5   0     3   2  10  11  15
   2   23.681  -40.093    1.590   6   0     1  18   2   3   4  17
   3   17.551  -40.418    0.160   3   4    20   5   6
   4   20.054  -36.902    2.681   1   7    14
   5   24.837  -42.408    2.663   1   7    16
   6   18.092  -36.361    0.806   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1Y6QA00)
   1   2
   1   4
   2   5
   3   6
   4   6

>  <FINDSITE_POCKET> (1Y6QA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Y6QA00)
10

$$$$

 FINDSITE201031013D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOLID> (3DF9A00)
3DF9A00

>  <SMILES_CANONICAL> (3DF9A00)
O[C@H]1CN(C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (3DF9A00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000100101001010001000100000011001000001100111000000000000000001000000000011000000000000000000000011000000000100000000000000000000110000000000000000100010000000000001100000000000000001000100000000000001000000000000000000000000010010001100000001000001001000000000000000000100010000000000010010010000000000000000000000000001000110000000001001000000100001000000000000000000000001000000110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000001000001000000000011100000000000000000000001000000001000000000001000000001010000000000000000000000000000000001100000000000100010000110000000100011100000000000011111000000000000000100000000000000000100000000000000000100010000000000000111000000000000000000000000000000000010000000000010000010100000001001000000000000000000000000010000000000010000000001000100001000000000000100011000000000001000000110000000000000100000100000000010000001000000010000001011100000

>  <OB_MW> (3DF9A00)
369.162

>  <OB_logP> (3DF9A00)
2.7853

>  <OB_PSA> (3DF9A00)
116.36

>  <OB_MR> (3DF9A00)
110.038

>  <OB_HBD> (3DF9A00)
3

>  <OB_HBA1> (3DF9A00)
6

>  <FUNCT_GROUPS> (3DF9A00)
   1   22.725  -39.737    3.534   5   0     3   4   6   5  23
   2   14.986  -41.808    0.397   6   0    14  19  18  17  16  15
   3   23.705  -40.034    1.618   6   0     1  21   2  22   4   3
   4   18.051  -39.994    0.556   3   4    26  12  13
   5   24.733  -42.430    2.527   1   7    20
   6   20.214  -37.429    2.590   1   7    24
   7   18.210  -35.706    0.990   1  14    25

>  <FUNCT_GROUPS_CONNECT> (3DF9A00)
   1   3
   1   6
   2   4
   3   5
   4   6
   6   7

>  <FINDSITE_POCKET> (3DF9A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3DF9A00)
10

$$$$

 FINDSITE201031013D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <MOLID> (3DP9A00)
3DP9A00

>  <SMILES_CANONICAL> (3DP9A00)
CCCCSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (3DP9A00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001001000001000100000011000000001100111000000000000000001000000000011000000000000000000000011000000000100000000000000000000110000000000000000100010000000000001100000000000000001000100000000000001000000000000000000000000010000001100000001000001001000000000000000000100010000000000010000010000000000000000000000000001000010000000001000000000100001000000000000000000000001000000110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000000000000000000001000000001000000000001000000001010000000000000000000000000000000001100000000000100010000110000000100011100000000000011111000000000000000100000000000000000100000000000000000100010000000000000111000000000000000000000000000000000010000000000010000010100000001001000000000000000000000000010000000000010000000001000100001000000000000100011000000000001000000110000000000000100000100000000010000001000000010000001011100000

>  <OB_MW> (3DP9A00)
335.178

>  <OB_logP> (3DP9A00)
2.3852

>  <OB_PSA> (3DP9A00)
116.36

>  <OB_MR> (3DP9A00)
99.9719

>  <OB_HBD> (3DP9A00)
3

>  <OB_HBA1> (3DP9A00)
6

>  <FUNCT_GROUPS> (3DP9A00)
   1   22.830  -39.658    3.640   5   0     3   2  18   4  16
   2   23.893  -39.952    1.726   6   0     1  21  15   2   3  20
   3   18.033  -40.453    0.166   3   4    23   7   8
   4   20.188  -37.148    2.827   1   7    17
   5   24.953  -42.406    2.593   1   7    19
   6   18.213  -36.174    0.982   1  14    22
   7   14.661  -42.305    0.065   3  16     9  10  11

>  <FUNCT_GROUPS_CONNECT> (3DP9A00)
   1   2
   1   4
   2   5
   3   6
   3   7
   4   6

>  <FINDSITE_POCKET> (3DP9A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3DP9A00)
10

$$$$

 FINDSITE201031013D

 26 29  0  0  0  0  0  0  0  0999 V2000
   11.8156  -41.2422    1.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.8277  -39.5129    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7735  -39.0981    2.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3277  -40.2886    3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1584  -41.0426    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1045  -39.3341    4.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9531  -38.4836    3.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8349  -38.0715    3.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2158  -37.1259    3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5534  -41.0426    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9746  -39.7627    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3589  -39.5834   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1602  -36.9389    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7512  -37.3996    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2154  -38.4667    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6464  -39.9025    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639  -40.7031   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7842  -41.9578    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058  -42.1929    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4012  -40.6689    0.9683 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0139  -38.7631    1.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7297  -42.2070    2.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9406  -40.3803    4.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0172  -37.2188    2.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9444  -36.1881    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657  -40.3996   -0.2762 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
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 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <MOLID> (3O4VA00)
3O4VA00

>  <SMILES_CANONICAL> (3O4VA00)
Clc1ccc(cc1)SC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (3O4VA00)
0001000000000000100000000000101000000000100000001000101000000000000000000001001000000001000000001000100000011000000001100111000000000000000001000000000011000000000010000000000011000000000100000000000000000000110000000000000000100010000000000001100000000000000001000100000000000001000000000000000000000000010010001100000001000001011000000000000000000100011000000000010010011000000000000000001000000001000010000000011000000000100001000000000000000000000001100000110000000100010000000000000000001100000000000000110000011100000000100000000000001000000000100000000000000000000001000000000011100000010000000000000001000000001000000000001000000001110000000000000000000000000000000001100100000000100010010110000000100011100000000000011111000000000000000100000000000000000110010000000000000100011000000000000111000000000000000000000000000000000110000000000010000010100000001001000000000000000000000000010000000000010000000001000100001000000000000100011000000000001000000111000000000000100000100000000010000001000000110000001011100000

>  <OB_MW> (3O4VA00)
389.108

>  <OB_logP> (3O4VA00)
3.2976

>  <OB_PSA> (3O4VA00)
116.36

>  <OB_MR> (3O4VA00)
109.405

>  <OB_HBD> (3O4VA00)
3

>  <OB_HBA1> (3O4VA00)
6

>  <FUNCT_GROUPS> (3O4VA00)
   1   22.631  -39.544    3.725   5   0     6   7   3   4  23
   2   23.590  -39.886    1.782   6   0     3  21   2  20   5   4
   3   14.891  -40.874    0.334   6   0    10  19  18  17  12  11
   4   17.747  -40.358    0.120   3   4    26  16  17
   5   24.730  -42.207    2.759   1   7    22
   6   20.017  -37.219    2.686   1   7    24
   7   11.816  -41.242    1.068   1  13     1
   8   17.944  -36.188    0.884   1  14    25

>  <FUNCT_GROUPS_CONNECT> (3O4VA00)
   1   2
   1   6
   2   5
   3   4
   3   7
   4   8
   6   8

>  <FINDSITE_POCKET> (3O4VA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3O4VA00)
10

$$$$

 FINDSITE201031013D

 20 21  0  0  0  0  0  0  0  0999 V2000
   18.5293  -38.7728    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6698  -37.8937    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3872  -37.7305    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1762  -39.1842    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6149  -41.2577    2.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8801  -39.7383    3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5829  -40.9412    3.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1706  -41.9292    4.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2782  -43.0696    4.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8647  -42.8499    4.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0453  -43.9153    3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6508  -45.1977    3.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0525  -45.4069    3.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8673  -44.3596    4.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1440  -38.8516    2.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8886  -40.3954    1.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1931  -39.8866    1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0538  -37.6341    2.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4299  -38.4947    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2842  -42.3042    2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <MOLID> (1U1CA00)
1U1CA00

>  <SMILES_CANONICAL> (1U1CA00)
O=CCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O	

>  <FINGERPRINT> (1U1CA00)
0000100000000000000000000000001000000000010000000010000000000000000000000000000000010001000000001000001000000001000001100001000000000000000010000000000001000010000000000000000001000001000000000000000000000000001001000000000000000001000000000000000000000000000001100100000000000001000000001000000100001000000010001111000000101100000000000000000000001100010000000000000011000000000000000000000000000000100100000000000000000001010010000000000000010000000000001010000000010000100000000000000000011100000000000000110000000000001000010000000000000000100000100000000010000000000000000000000001000000000100000000000001000000000000000001000000000000100001000000000000000000000000000001100000000000000001100000000000100001100000000000000001000001000000000111000000000100000111000000000000000100000000000000000011000000000000000000000000000010001000000100000000000010000000000101000000000100000000000000000000000000000000000100001010000000000000010100011000000000000000100110000000100000000000000000010000000000000000000000010010000000

>  <OB_MW> (1U1CA00)
274.095

>  <OB_logP> (1U1CA00)
0.3004

>  <OB_PSA> (1U1CA00)
81.16

>  <OB_MR> (1U1CA00)
72.9367

>  <OB_HBD> (1U1CA00)
1

>  <OB_HBA1> (1U1CA00)
4

>  <FUNCT_GROUPS> (1U1CA00)
   1   22.888  -40.039    2.570   6   0     6  15   4  16   5   7
   2   20.460  -44.133    3.876   6   0     9  14  13  12  11  10
   3   20.339  -37.741    1.987   3   3    18   2   3
   4   23.321  -38.790    0.883   2   6     4  19
   5   23.997  -41.856    2.822   2   6     5  20
   6   18.193  -39.887    1.529   1  14    17

>  <FUNCT_GROUPS_CONNECT> (1U1CA00)
   1   4
   1   5
   2   5
   3   4
   3   6

>  <FINDSITE_POCKET> (1U1CA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1U1CA00)
11

$$$$

 FINDSITE201031013D

 20 21  0  0  0  0  0  0  0  0999 V2000
   18.1662  -38.4667    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6117  -37.8751    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4686  -37.6515    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0074  -39.1036    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5482  -40.8907    2.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6907  -39.4655    3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5141  -40.5908    3.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2498  -41.4335    4.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3637  -42.6266    4.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0340  -42.4360    4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2409  -43.5412    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7504  -44.8456    3.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0783  -45.0517    4.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8884  -43.9392    4.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0258  -38.7637    2.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7830  -40.1398    1.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0887  -39.7626    1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2630  -37.2861    2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1226  -38.3489    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393  -41.8576    2.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <MOLID> (3EUFA00)
3EUFA00

>  <SMILES_CANONICAL> (3EUFA00)
OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O	

>  <FINGERPRINT> (3EUFA00)
0000100000000000000000000000001000000000010000000010000000000000000000000000000000010001000000001000001000000001000001100001000000000000000010000000000001000010000000000000000001000001000000000000000000000000001001000000000000000001000000000000000000000000000001100100000000000001000000001000000100001000000010001111000000101100000000000000000000001100010000000000000010000000000000000000000000000000100100000000000000000001010010000000000000010000000000001010000000010000100000000000000000011100000000000000110000000000001000010000000000000000100000100000000010000000000000000000000001000000000100000000000001000000000000000001000000000000000001000000100000000000000000000001100000000000000001000000000000100101100000000000000001000001000010000111000000000100000101000000000000000100000000000000000011000000000000000000000000000010001000000100000000000010000000000101000000000100000000000100000000000000000000000100001010000000000000010100011000000000000000100110000000100000000000000000010000000000000000000000010010000000

>  <OB_MW> (3EUFA00)
276.111

>  <OB_logP> (3EUFA00)
0.0938

>  <OB_PSA> (3EUFA00)
84.32

>  <OB_MR> (3EUFA00)
73.8985

>  <OB_HBD> (3EUFA00)
2

>  <OB_HBA1> (3EUFA00)
4

>  <FUNCT_GROUPS> (3EUFA00)
   1   22.769  -39.806    2.515   6   0     6  15   4  16   5   7
   2   20.560  -43.740    4.278   6   0     9  14  13  12  11  10
   3   20.429  -37.572    1.809   3   3    18   2   3
   4   23.073  -38.673    0.848   2   6     4  19
   5   24.000  -41.443    2.822   2   6     5  20
   6   18.089  -39.763    1.913   1  14    17

>  <FUNCT_GROUPS_CONNECT> (3EUFA00)
   1   4
   1   5
   2   5
   3   4
   3   6

>  <FINDSITE_POCKET> (3EUFA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3EUFA00)
11

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   17.8154  -38.2782    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3111  -37.8638    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0834  -37.6072    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5037  -39.1319    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0244  -40.9271    2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2379  -39.4450    3.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0119  -40.5947    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6726  -41.4054    4.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8230  -42.5936    4.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4841  -42.4015    4.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7349  -43.5309    3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2709  -44.8164    3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6019  -45.0097    4.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3714  -43.8892    4.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5470  -38.7747    2.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2758  -40.1990    1.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5430  -39.6499    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8925  -37.1849    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6451  -38.3321    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7700  -41.9045    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
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M  END
>  <MOLID> (3EUFB00)
3EUFB00

>  <SMILES_CANONICAL> (3EUFB00)
OC[C@H]1O[C@H]1n1cc(Cc2ccccc2)c(=O)[nH]c1=O	

>  <FINGERPRINT> (3EUFB00)
0000100000000000000000000000001000000000010000000010000000000000100000000000000000010001000000001000001000000001000001100001100000000000000010000000000011100010000000000000000001000001010000000000000000000000001001000000000000000001000000000000000000000000000001100100000000000001000000101000000110001000000010001111000000101100000000000000000000001100010000000000000110000000000000000000000000000000100100000000000000000001110010000000000000010000000000001010000000010000100000000000000000011100010000000000110000000000001000010000000000000000100000100000000010000000000000000000000111000000000100000000000001000000000000000001000000000000100001000000100000000000000000000001100000000000000001000001000000100111100000000000000001000001000011000111000000000100000101000000000000000100000000000000000011000000000000000000000000000010001000000100000000000010000000000101000000000100000000000111000000000000000000000100001010000000010000010100011000000000000000100110000000101000000000000000010000000000000000000000010010000000

>  <OB_MW> (3EUFB00)
274.095

>  <OB_logP> (3EUFB00)
0.0171

>  <OB_PSA> (3EUFB00)
87.62

>  <OB_MR> (3EUFB00)
71.7845

>  <OB_HBD> (3EUFB00)
2

>  <OB_HBA1> (3EUFB00)
4

>  <FUNCT_GROUPS> (3EUFB00)
   1   20.048  -43.707    4.040   6   0     9  14  13  12  11  10
   2   22.274  -39.826    2.369   6   0     6  15   4  16   5   7
   3   20.075  -37.515    1.784   3   3    18   2   3
   4   22.584  -38.675    0.739   2   6     4  19
   5   23.450  -41.485    2.611   2   6     5  20
   6   17.543  -39.650    1.354   1  14    17

>  <FUNCT_GROUPS_CONNECT> (3EUFB00)
   1   5
   2   4
   2   5
   3   4
   3   6

>  <FINDSITE_POCKET> (3EUFB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3EUFB00)
11

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOLID> (3EUFD00)
3EUFD00

>  <SMILES_CANONICAL> (3EUFD00)
O=C[C@H]1O[C@H]1n1cc(Cc2ccccc2)c(=O)[nH]c1=O	

>  <FINGERPRINT> (3EUFD00)
0000100000000000000000000000001000000000010000000010000000000000100000000001000000010001000000001000001000000001000001100001100000000000000011100000000011000010000000000001000001000001010000000000000000000000001001000000000000000001000000000000000000000000000001100100000000000001000000101000000100001000000010001111000000101100000000000000000000001100010000000000000111010000000000000001100000000000100100000000000000000001110010000000000000010000000000001010000000010000100000000000000000011100010000000000110000000000001000010000000000000000100000100000000010000000000000000000000001000000000100000000000001000000000000000001000000000000100001000000000000000000000000000001100000000000000001100001000000100011100000000000000001000001000001000111000000000100000111000000000000000100000000000000000011000000000000000000000000000010001000000100000000000010000000000101000000000100000000000011000000000000000000000100001010000000010000010100011000000000000000100110000000101000000000000000010000000000000000000000010010000000

>  <OB_MW> (3EUFD00)
272.08

>  <OB_logP> (3EUFD00)
0.2237

>  <OB_PSA> (3EUFD00)
84.46

>  <OB_MR> (3EUFD00)
70.8227

>  <OB_HBD> (3EUFD00)
1

>  <OB_HBA1> (3EUFD00)
4

>  <FUNCT_GROUPS> (3EUFD00)
   1   20.446  -43.757    4.059   6   0     9  14  13  12  11  10
   2   22.725  -39.812    2.429   6   0     6  15   4  16   5   7
   3   20.331  -37.608    1.850   3   3    18   2   3
   4   23.059  -38.616    0.817   2   6     4  19
   5   23.951  -41.435    2.720   2   6     5  20
   6   18.065  -39.833    1.762   1  14    17

>  <FUNCT_GROUPS_CONNECT> (3EUFD00)
   1   5
   2   4
   2   5
   3   4
   3   6

>  <FINDSITE_POCKET> (3EUFD00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3EUFD00)
11

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOLID> (1RXCE01)
1RXCE01

>  <SMILES_CANONICAL> (1RXCE01)
F[C@@H]1C=NC(=O)NC1=O	

>  <FINGERPRINT> (1RXCE01)
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>  <OB_MW> (1RXCE01)
130.018

>  <OB_logP> (1RXCE01)
-0.5905

>  <OB_PSA> (1RXCE01)
58.53

>  <OB_MR> (1RXCE01)
33.7957

>  <OB_HBD> (1RXCE01)
1

>  <OB_HBA1> (1RXCE01)
4

>  <FUNCT_GROUPS> (1RXCE01)
   1   23.224  -39.281    1.573   3   2     1   6   7
   2   21.926  -39.038    2.827   1   7     5
   3   22.615  -41.679    5.175   1  13     9
   4   23.218  -40.956    3.597   2  16     2   3

>  <FUNCT_GROUPS_CONNECT> (1RXCE01)
   1   2
   2   4
   3   4

>  <FINDSITE_POCKET> (1RXCE01)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RXCE01)
12

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
   22.9132  -39.2549    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4513  -42.1490    2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (2HN9A00)
2HN9A00

>  <SMILES_CANONICAL> (2HN9A00)
O=C1N=CC(=C)C(=O)N1	

>  <FINGERPRINT> (2HN9A00)
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>  <OB_MW> (2HN9A00)
124.027

>  <OB_logP> (2HN9A00)
-0.3724

>  <OB_PSA> (2HN9A00)
58.53

>  <OB_MR> (2HN9A00)
38.0777

>  <OB_HBD> (2HN9A00)
1

>  <OB_HBA1> (2HN9A00)
4

>  <FUNCT_GROUPS> (2HN9A00)
   1   23.256  -39.281    1.303   3   2     1   7   8
   2   21.897  -39.097    2.491   1   7     6
   3   22.842  -41.417    3.707   3  16     2   3   4

>  <FUNCT_GROUPS_CONNECT> (2HN9A00)
   1   2
   2   3

>  <FINDSITE_POCKET> (2HN9A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2HN9A00)
12

$$$$

 FINDSITE201031013D

  8  8  0  0  0  0  0  0  0  0999 V2000
   23.0521  -39.3021    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5330  -42.3107    2.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (2RJ3A00)
2RJ3A00

>  <SMILES_CANONICAL> (2RJ3A00)
O=C1CC=NC(=O)N1	

>  <FINGERPRINT> (2RJ3A00)
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>  <OB_MW> (2RJ3A00)
112.027

>  <OB_logP> (2RJ3A00)
-0.5385

>  <OB_PSA> (2RJ3A00)
58.53

>  <OB_MR> (2RJ3A00)
33.7447

>  <OB_HBD> (2RJ3A00)
1

>  <OB_HBA1> (2RJ3A00)
4

>  <FUNCT_GROUPS> (2RJ3A00)
   1   23.345  -39.337    1.530   3   2     1   6   7
   2   22.178  -39.126    2.895   1   7     5
   3   23.341  -41.233    3.345   2  16     2   3

>  <FUNCT_GROUPS_CONNECT> (2RJ3A00)
   1   2
   2   3

>  <FINDSITE_POCKET> (2RJ3A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2RJ3A00)
12

$$$$

 FINDSITE201031013D

  8  8  0  0  0  0  0  0  0  0999 V2000
   22.8207  -39.4809    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8471  -41.2919    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7383  -40.4350    1.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7466  -38.7145    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7325  -42.1630    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <MOLID> (3BJEA01)
3BJEA01

>  <SMILES_CANONICAL> (3BJEA01)
O=C1CC=NC(=O)N1	

>  <FINGERPRINT> (3BJEA01)
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>  <OB_MW> (3BJEA01)
112.027

>  <OB_logP> (3BJEA01)
-0.5385

>  <OB_PSA> (3BJEA01)
58.53

>  <OB_MR> (3BJEA01)
33.7447

>  <OB_HBD> (3BJEA01)
1

>  <OB_HBA1> (3BJEA01)
4

>  <FUNCT_GROUPS> (3BJEA01)
   1   23.099  -39.507    1.261   3   2     1   6   7
   2   21.974  -39.353    2.690   1   7     5
   3   23.415  -41.241    3.223   2  16     2   3

>  <FUNCT_GROUPS_CONNECT> (3BJEA01)
   1   2
   2   3

>  <FINDSITE_POCKET> (3BJEA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3BJEA01)
12

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
   22.9343  -39.1353    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8074  -40.9108    3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8590  -39.6209    3.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9778  -38.8978    2.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8327  -40.1257    2.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9928  -38.4393    0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6348  -41.8344    3.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6890  -41.3989    5.2338 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <MOLID> (1RXCB01)
1RXCB01

>  <SMILES_CANONICAL> (1RXCB01)
Fc1c[nH]c(=O)[nH]c1=O	

>  <FINGERPRINT> (1RXCB01)
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>  <OB_MW> (1RXCB01)
130.018

>  <OB_logP> (1RXCB01)
-0.7977

>  <OB_PSA> (1RXCB01)
65.72

>  <OB_MR> (1RXCB01)
27.6414

>  <OB_HBD> (1RXCB01)
2

>  <OB_HBA1> (1RXCB01)
2

>  <FUNCT_GROUPS> (1RXCB01)
   1   22.863  -39.870    2.974   6   0     1   6   2   3   4   5
   2   22.968  -38.738    1.318   2   6     1   7
   3   24.280  -41.438    3.246   2   6     2   8
   4   22.689  -41.399    5.234   1  13     9

>  <FUNCT_GROUPS_CONNECT> (1RXCB01)
   1   2
   1   3
   3   4

>  <FINDSITE_POCKET> (1RXCB01)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RXCB01)
13

$$$$

 FINDSITE201031013D

  8  8  0  0  0  0  0  0  0  0999 V2000
   23.0548  -39.2125    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6967  -41.4079    2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6235  -41.1813    3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8538  -40.0596    3.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0478  -39.0874    2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8118  -40.3711    1.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2762  -38.3949    0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3952  -42.4382    2.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <MOLID> (1TGYA01)
1TGYA01

>  <SMILES_CANONICAL> (1TGYA01)
O=c1cc[nH]c(=O)[nH]1	

>  <FINGERPRINT> (1TGYA01)
0000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000001000000000000001100000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000000001000000000000000000000000000000000010000000000100000000000000000000000100000000000000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000000010000000000000000000000000000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000100000000000000001000000000000000001000000000000000000000000000000000100000000000000000011000000000000000000000000000000001000000000000000000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000000100000000000000000000000000000000000000000000000000000010000000

>  <OB_MW> (1TGYA01)
112.027

>  <OB_logP> (1TGYA01)
-0.9368

>  <OB_PSA> (1TGYA01)
65.72

>  <OB_MR> (1TGYA01)
27.6834

>  <OB_HBD> (1TGYA01)
2

>  <OB_HBA1> (1TGYA01)
2

>  <FUNCT_GROUPS> (1TGYA01)
   1   22.853  -40.194    2.717   6   0     1   6   2   3   4   5
   2   23.181  -38.746    1.211   2   6     1   7
   3   24.096  -41.997    2.813   2   6     2   8

>  <FUNCT_GROUPS_CONNECT> (1TGYA01)
   1   2
   1   3

>  <FINDSITE_POCKET> (1TGYA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (1TGYA01)
13

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
   22.9778  -38.7633    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6345  -40.7348    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6014  -40.4339    3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7989  -39.3064    3.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0185  -38.4988    2.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7714  -39.8655    1.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1483  -37.9832    0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3482  -41.7638    2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5351  -41.2905    4.7302 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <MOLID> (3KVRA00)
3KVRA00

>  <SMILES_CANONICAL> (3KVRA00)
Fc1c[nH]c(=O)[nH]c1=O	

>  <FINGERPRINT> (3KVRA00)
0000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000000000011000000000000001100000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000000001000000000000000000000000000000000010000000000100000000000000000000000100000000000000000000000000000000000000000000000000100000000000000000000000110000000001000000000000000000000010001000000000000000000000000000001100000000000000010000000000000000000000000000000000000100000000000011000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000100000000000000001000000000000000001000000000000000000000000000000000100000000000000000011000000000000000000000000000000001000000000000000000000000000000000000000000100000010000000000000000000000000000100000000000000000000000100001000000000000000000100000000000000000000000000000000000000000000000000001010000000

>  <OB_MW> (3KVRA00)
130.018

>  <OB_logP> (3KVRA00)
-0.7977

>  <OB_PSA> (3KVRA00)
65.72

>  <OB_MR> (3KVRA00)
27.6414

>  <OB_HBD> (3KVRA00)
2

>  <OB_HBA1> (3KVRA00)
2

>  <FUNCT_GROUPS> (3KVRA00)
   1   22.806  -39.579    2.645   6   0     1   6   2   3   4   5
   2   23.076  -38.317    1.105   2   6     1   7
   3   24.042  -41.323    2.857   2   6     2   8
   4   22.535  -41.291    4.730   1  13     9

>  <FUNCT_GROUPS_CONNECT> (3KVRA00)
   1   2
   1   3
   3   4

>  <FINDSITE_POCKET> (3KVRA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVRA00)
13

$$$$

 FINDSITE201031013D

  8  8  0  0  0  0  0  0  0  0999 V2000
   22.9334  -38.9126    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6048  -40.7865    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5223  -40.5438    3.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6948  -39.5054    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8958  -38.6889    2.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7931  -39.9849    1.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0722  -38.0708    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4414  -41.8838    2.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <MOLID> (3KVYA00)
3KVYA00

>  <SMILES_CANONICAL> (3KVYA00)
O=c1cc[nH]c(=O)[nH]1	

>  <FINGERPRINT> (3KVYA00)
0000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000001000000000000001100000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000000001000000000000000000000000000000000010000000000100000000000000000000000100000000000000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000000010000000000000000000000000000000001100000000000000010000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000100000000000000001000000000000000001000000000000000000000000000000000100000000000000000011000000000000000000000000000000001000000000000000000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000000100000000000000000000000000000000000000000000000000000010000000

>  <OB_MW> (3KVYA00)
112.027

>  <OB_logP> (3KVYA00)
-0.9368

>  <OB_PSA> (3KVYA00)
65.72

>  <OB_MR> (3KVYA00)
27.6834

>  <OB_HBD> (3KVYA00)
2

>  <OB_HBA1> (3KVYA00)
2

>  <FUNCT_GROUPS> (3KVYA00)
   1   22.746  -39.716    2.633   6   0     1   6   2   3   4   5
   2   23.013  -38.432    0.956   2   6     1   7
   3   24.083  -41.413    2.890   2   6     2   8

>  <FUNCT_GROUPS_CONNECT> (3KVYA00)
   1   2
   1   3

>  <FINDSITE_POCKET> (3KVYA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVYA00)
13

$$$$

 FINDSITE201031013D

 16 18  0  0  0  0  0  0  0  0999 V2000
   20.9204  -36.1984    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7653  -37.4411    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2752  -38.7829    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8672  -41.0314    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0164  -40.9492    3.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2592  -39.7836    3.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6144  -37.4563    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6843  -36.7275    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9496  -37.6503    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0044  -39.9589    1.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3879  -38.7079    2.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4047  -35.0331    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1830  -37.6155    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4690  -42.0874    2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1789  -37.5173    2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4823  -38.8244    1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <MOLID> (1Y1RC00)
1Y1RC00

>  <SMILES_CANONICAL> (1Y1RC00)
OC[C@H]1O[C@@H]2[C@H](Oc3nc(=O)ccn23)[C@@H]1O	

>  <FINGERPRINT> (1Y1RC00)
0000000000000000000000000000001000010001010000000000000000010000110000000000000000000000000000001000000010000001000011110000000010000000001110000001000111100000000000000000000011000001010000000001010000000000001001000000000000000000000000000000000001000000000001100000000100100011000000001000000110000000000000001011000100001100000111000000000000001100010000000000000110000000000000000000000000000000100100001000010000000011110010000000000100000000001000001110100000010010100000000000001000011110110000000000110000010000001000001000000000000000000000000000000010000000100000000001100111000000000000000000000000000000000101000001000000000001100000000000101000000001011000000011000000000000000000000001000010100111101000000000000001000001000011000001000000000000000100000001000000000000000001000000000011000000000000000000000000000010011100000000000000000010001000010001000100000100000000000111000000000000000000000100001000000000000000000100011000011000000000011100000000101000000000000000000100000100000000000000010010000000

>  <OB_MW> (1Y1RC00)
226.059

>  <OB_logP> (1Y1RC00)
-1.7451

>  <OB_PSA> (1Y1RC00)
93.81

>  <OB_MR> (1Y1RC00)
49.8526

>  <OB_HBD> (1Y1RC00)
2

>  <OB_HBA1> (1Y1RC00)
6

>  <FUNCT_GROUPS> (1Y1RC00)
   1   23.138  -39.841    2.530   6   0     6  11   3  10   4   5
   2   22.785  -37.914    1.198   3   3    13   2   3
   3   20.461  -37.262    2.270   3   3    15   7   8
   4   24.211  -41.634    2.231   2   6     4  14
   5   21.405  -35.033    1.452   1  14    12
   6   18.482  -38.824    1.204   1  14    16

>  <FUNCT_GROUPS_CONNECT> (1Y1RC00)
   1   2
   1   4
   2   3
   3   5
   3   6

>  <FINDSITE_POCKET> (1Y1RC00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Y1RC00)
14

$$$$

 FINDSITE201031013D

 16 18  0  0  0  0  0  0  0  0999 V2000
   19.6088  -36.4470    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7923  -36.3249    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1459  -38.1632    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3350  -40.0784    2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5179  -40.0346    3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5389  -39.0283    3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5033  -37.1347    2.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8732  -37.6289    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8485  -38.9050    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1244  -39.1682    1.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3159  -38.1173    2.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8671  -35.2935    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6982  -37.1134    0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3189  -41.0915    2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2142  -37.7038    2.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5618  -40.0879    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
>  <MOLID> (3FWPD00)
3FWPD00

>  <SMILES_CANONICAL> (3FWPD00)
O=C[C@H]1O[C@@H]2[C@@H](Oc3nc(=O)ccn23)[C@@H]1O	

>  <FINGERPRINT> (3FWPD00)
0000000000000101000000000000001000010001010000000000000000010000110000000000000000000000000000001000000010000001000011110000000010000000000110000001000111100000000000000000000011000001010000000001010000000000001001000000000000000000000000000000000001000000000001100000000100100011000000001000000110000000000000001011000100001100000111000000000000001100010000000000000111010000000000000001010000000000100100001011010000000000110010000000000100000000001000001110100000010010100000000010101000011110010000000000110000010000001000001000000000000000100000000000000010000001100000000000100111000000000000000000000000000000000101000001000000000001100000000000101000000001011000000011000000000000000000100001000010100111101000000000000001000001000011000001000000000000000111000001000000000000000001000000000011000000000000000000000000000010011100000000000000000010001000010001000100000100000000000111000000000000000000000100001000000000000000000100011000011000000000011100000000101000000000000000000100000100000000000000010010000000

>  <OB_MW> (3FWPD00)
224.043

>  <OB_logP> (3FWPD00)
-1.5385

>  <OB_PSA> (3FWPD00)
90.65

>  <OB_MR> (3FWPD00)
48.8908

>  <OB_HBD> (3FWPD00)
1

>  <OB_HBA1> (3FWPD00)
6

>  <FUNCT_GROUPS> (3FWPD00)
   1   22.324  -39.074    2.613   6   0     6  11   3  10   4   5
   2   21.561  -37.191    1.255   3   3    13   2   3
   3   19.498  -37.511    2.340   3   3    15   7   8
   4   23.897  -40.657    2.289   2   6     4  14
   5   18.867  -35.294    0.532   1  14    12
   6   18.562  -40.088    1.271   1  14    16

>  <FUNCT_GROUPS_CONNECT> (3FWPD00)
   1   2
   1   4
   2   3
   3   5
   3   6

>  <FINDSITE_POCKET> (3FWPD00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FWPD00)
14

$$$$

 FINDSITE201031013D

 12 11  0  0  0  0  0  0  0  0999 V2000
   18.4806  -36.7809    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4390  -37.8276    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5820  -39.0254    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2787  -41.2628    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5640  -40.2812    2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3138  -40.7469    2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2020  -42.0193    2.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848  -40.3334    1.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0089  -35.5434    3.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7395  -34.3356    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0970  -34.9155    1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8302  -35.3153    2.1324 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <MOLID> (1TCVA00)
1TCVA00

>  <SMILES_CANONICAL> (1TCVA00)
C=C[N](C)(C)CCCS(=O)(=O)O	

>  <FINGERPRINT> (1TCVA00)
0000000001000000000000000000000000000100000000000000000000000000000000000001000000000000000000000000000001010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000000000010000000000000000000000000000000000000000000000000001000000000000000010100000000000000000000000000000000000000000000000000000000100000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000000000000000000001000000000000000000000010000000000000100000000100000000000100000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000010001000000001000000000000000000000000000000000000000000001000000010000001000100000

>  <OB_MW> (1TCVA00)
194.085

>  <OB_logP> (1TCVA00)
1.5859

>  <OB_PSA> (1TCVA00)
65.99

>  <OB_MR> (1TCVA00)
49.7778

>  <OB_HBD> (1TCVA00)
1

>  <OB_HBA1> (1TCVA00)
4

>  <FUNCT_GROUPS> (1TCVA00)
   1   19.685  -40.333    1.764   1   7     8
   2   18.901  -35.086    2.259   4  10    12   9  10  11
   3   18.960  -37.304    1.705   2  16     1   2

>  <FUNCT_GROUPS_CONNECT> (1TCVA00)
   1   3
   2   3

>  <FINDSITE_POCKET> (1TCVA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1TCVA00)
15

$$$$

 FINDSITE201031013D

 12 11  0  0  0  0  0  0  0  0999 V2000
   18.4279  -36.9417    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9476  -37.4113    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413  -38.9377    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4196  -40.9156    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3800  -38.8273    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7172  -39.9751    2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7075  -40.8167    3.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1432  -39.6400    1.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1534  -35.0934    1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6443  -35.0841    3.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8456  -34.4488    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7879  -35.3411    2.4661 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <MOLID> (1TCVB00)
1TCVB00

>  <SMILES_CANONICAL> (1TCVB00)
CC[N](C)(C)CCCS(=O)(=O)O	

>  <FINGERPRINT> (1TCVB00)
0000000000000000000000000000000000000100000000000000000000000000000000000001000000000000000000000000000001010000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000000000010000000000000000000000000000000000001000000000000001000000000000000010100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000000000000000000000000000001000000000000000000000000001000000000000000000000001000000000000000000000010000000000000100000000100000000000100000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000001000000000000000000000000000000000000000000001000000010000001000100000

>  <OB_MW> (1TCVB00)
196.101

>  <OB_logP> (1TCVB00)
1.4623

>  <OB_PSA> (1TCVB00)
65.99

>  <OB_MR> (1TCVB00)
50.2518

>  <OB_HBD> (1TCVB00)
1

>  <OB_HBA1> (1TCVB00)
4

>  <FUNCT_GROUPS> (1TCVB00)
   1   20.143  -39.640    1.441   1   7     8
   2   18.844  -35.062    2.514   4  10    12   9  10  11
   3   18.688  -37.176    1.535   2  16     1   2

>  <FUNCT_GROUPS_CONNECT> (1TCVB00)
   1   3
   2   3

>  <FINDSITE_POCKET> (1TCVB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1TCVB00)
15

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.2068  -39.3558   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5279  -39.2581   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3547  -40.8750    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7798  -36.6167    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
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  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
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  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <MOLID> (1OUMA00)
1OUMA00

>  <SMILES_CANONICAL> (1OUMA00)
C[C@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(C)ncnc12	

>  <FINGERPRINT> (1OUMA00)
0000000000000000000000000100101000000001110000000001100000000000100000000000100000000001000000001000000000000101000001100001000000000000001110000000000011100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000000000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110001000000000100000000000000000000100000000000000000011100110000000000100000000000000000000101000010000100000000000100000011110110000000000110000000000001000000000000000100000000000101000000000000000000000000001100111000000001000000000000001000000000000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100111100000000000000001000000000011000001000000000001000101000001000000000100000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000111000000000000000000000000001000000100000000000100011000000000000000001100000000101000000000000000010000000000000000000000000010100000

>  <OB_MW> (1OUMA00)
280.117

>  <OB_logP> (1OUMA00)
-0.8653

>  <OB_PSA> (1OUMA00)
113.52

>  <OB_MR> (1OUMA00)
68.0424

>  <OB_HBD> (1OUMA00)
3

>  <OB_HBA1> (1OUMA00)
7

>  <FUNCT_GROUPS> (1OUMA00)
   1   22.566  -39.557    2.456   5   0     7   6  14   5  13
   2   23.613  -39.848    0.584   6   0     6   9  16   8  15   7
   3   19.680  -38.000    1.800   3   3    18   3   4
   4   18.815  -40.540    0.607   1  14    17
   5   21.203  -35.246    1.273   1  14    19
   6   18.468  -35.783    0.753   1  14    20

>  <FUNCT_GROUPS_CONNECT> (1OUMA00)
   1   2
   1   3
   3   4
   3   6
   5   6

>  <FINDSITE_POCKET> (1OUMA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1OUMA00)
16

$$$$

 FINDSITE201031013D

 18 20  0  0  0  0  0  0  0  0999 V2000
   26.0831  -43.3656   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3826  -39.9247    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9577  -39.8543    2.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
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  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 17  1  0  0  0  0
M  END
>  <MOLID> (1OVGA00)
1OVGA00

>  <SMILES_CANONICAL> (1OVGA00)
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(C)ncnc12	

>  <FINGERPRINT> (1OVGA00)
0000000000000000000000000000101000000001110000000001100000000000000000000000100000000001000000001000000000000101000001100001000000000000000110000000000001100000000000000000000011000000000000000000000000000000100011000000000000000000000000000000000000000000000000000100000000000001000000000000000110000000000000001011000000001100000000001000000000001100010000000000000110001000000000100000000000000000000100000000000000000011100110000000000100000000000000000000101000010000100000000000100000011100100000000000110000000000001000000000000000100000000000101000000000000000000000000001100111000000000000000000000001000000000000000001000000000001100000000000100000000000001000000001000000000000000000000101000000100101100000000000000001000000000010000001000000000001000101000001000000000100000001000000000001000000000000000000000000000010000000000000000000000010000000000001000000000000000000000110000000000000000000000000001000000100000000000100011000000000000000001100000000101000000000000000010000000000000000000000000010100000

>  <OB_MW> (1OVGA00)
250.107

>  <OB_logP> (1OVGA00)
-0.2246

>  <OB_PSA> (1OVGA00)
93.29

>  <OB_MR> (1OVGA00)
62.0736

>  <OB_HBD> (1OVGA00)
2

>  <OB_HBA1> (1OVGA00)
6

>  <FUNCT_GROUPS> (1OVGA00)
   1   23.909  -41.406    1.839   5   0     5   4  15   6  14
   2   24.761  -40.758   -0.071   6   0     2  12   3  13   4   5
   3   21.201  -39.415    2.407   3   3    18   7  10
   4   21.174  -36.409    1.406   1  14    16
   5   18.383  -39.925    0.926   1  14    17

>  <FUNCT_GROUPS_CONNECT> (1OVGA00)
   1   2
   1   3
   3   4
   3   5

>  <FINDSITE_POCKET> (1OVGA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1OVGA00)
16

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   22.7190  -39.9047    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7227  -40.5137    3.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7404  -40.4898    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7016  -41.4472    3.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1045  -43.0841    2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <MOLID> (1I80A00)
1I80A00

>  <SMILES_CANONICAL> (1I80A00)
O=c1[nH]cnc2cc[nH]c12	

>  <FINGERPRINT> (1I80A00)
0000000000000000000000000000101000000000100000000000000000000000000000000000000000000000000000000000000000000000000001100000000000000000000001000000000001000000000000000000000011000000010000000000000000000000100000000000001000000000000000000000000000000000000001100100000000000001000000000100000000000000000000000110000000000001000000000000000000000100000000000000000000000000000000000000000000000000100010000000000000000000111000000000000000000000000000000000010000000000010000000000000000001100000000000000010000001000000000000000000000000000000000000000000010000000000000000000000001100000000000000000000000000000000000000000000000000000010000000000000000000000100000000000100000000000100000000110000000100001100000000000000001000000000000000011000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000000010000000000000000000000000000100000000000000000000000000000000000100000000000000000000000100001000000000000000000100000000000000000000100000000000000000000000000000001010000000

>  <OB_MW> (1I80A00)
135.043

>  <OB_logP> (1I80A00)
0.2512

>  <OB_PSA> (1I80A00)
61.54

>  <OB_MR> (1I80A00)
36.7144

>  <OB_HBD> (1I80A00)
2

>  <OB_HBA1> (1I80A00)
2

>  <FUNCT_GROUPS> (1I80A00)
   1   23.452  -40.782    3.036   5   0     3   6   1   2   7
   2   24.739  -41.152    1.386   6   0     3   6   9   5   8   4
   3   25.815  -42.702    2.526   2   6     4  10

>  <FUNCT_GROUPS_CONNECT> (1I80A00)
   1   2
   2   3

>  <FINDSITE_POCKET> (1I80A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1I80A00)
17

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   22.7030  -40.4073    2.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7167  -41.0656    4.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7295  -41.9565    4.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8438  -42.2038    1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233  -40.9001   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1301  -40.5290    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1047  -43.4864    2.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <MOLID> (3FUCA01)
3FUCA01

>  <SMILES_CANONICAL> (3FUCA01)
Nc1nc2cc[nH]c2c(=O)[nH]1	

>  <FINGERPRINT> (3FUCA01)
0000000000000000000000000000101000000000100000000000000000000000000000000000000000000000000000000000000000000000000001100000000000000000000001000000000001000000000000000000000011000000010000000000000000000000101100000000001000000000000000000000000000000000000001100100000000000001000000000100000000000000000000000110000000000001000000000000000000000100000000000000000000000000000000000000000000000000100010000000000000000000111000000000000000000000000000000000010000000000010000000000000000001100000000000000010000001000000000000000000000000000000000000000000010000000000000000000000001100000000000000000000000000000001000000000000000000000010000000000000000000000100000000000110000000000100000000110000000100001100000000000100001000000000000000011000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000000010000000000000000000000000000100000000000000000000000000000000000100000000001000000000000100011000010000000000000100000000000000000000100000000010000000000000000000001010000000

>  <OB_MW> (3FUCA01)
150.054

>  <OB_logP> (3FUCA01)
0.4146

>  <OB_PSA> (3FUCA01)
87.56

>  <OB_MR> (3FUCA01)
41.1188

>  <OB_HBD> (3FUCA01)
3

>  <OB_HBA1> (3FUCA01)
3

>  <FUNCT_GROUPS> (3FUCA01)
   1   23.467  -41.273    3.314   5   0     3   6   1   2   7
   2   24.790  -41.539    1.618   6   0     3   6  10   5   8   4
   3   25.830  -43.099    2.707   2   6     4  11
   4   25.623  -40.900   -0.812   1   7     9

>  <FUNCT_GROUPS_CONNECT> (3FUCA01)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (3FUCA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FUCA01)
17

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   22.1544  -39.9590    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -40.5380    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1394  -41.3348    4.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4055  -37.5724    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 11 19  1  0  0  0  0
M  END
>  <MOLID> (1A9PA00)
1A9PA00

>  <SMILES_CANONICAL> (1A9PA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1A9PA00)
0000000000000000000000000000101000000001100000000101100000000000100000000000000000000001000000100100000010000001000001100001000000000000001011000000000101010000000000000000000011000000010000000000000000000000101000000000001000000000000000000000000000000000000101100100000000001001000000000100000100001000000000000110000000100001000100000000000000000100010000000000000010000000000000000000100000000000100010000000000000000010111000010000100000000000000000000000110000000000010000000000001000001110100000000000110000011000000000000000000000000001000000100000000010000000000001000000000101100001001001000000000001000000000000000000000000000001010000000000001000000001101000000000100000000000100000000110000000100101100000000100000001000000000010000111000000000000000101000000000000000100001001000000000110000000000000000010000000000101001010000000100010000000000000000000000000000100000000000010010000000100010000000100001000000010000000000100011000000000000000101100000000000000000000100000000000000010000000000000011010100000

>  <OB_MW> (1A9PA00)
267.086

>  <OB_logP> (1A9PA00)
-1.5948

>  <OB_PSA> (1A9PA00)
131.46

>  <OB_MR> (1A9PA00)
63.3648

>  <OB_HBD> (1A9PA00)
5

>  <OB_HBA1> (1A9PA00)
6

>  <FUNCT_GROUPS> (1A9PA00)
   1   22.881  -40.750    3.121   5   0     1   2   5  14   6
   2   24.210  -41.257    1.495   6   0     2  12   3  13   4   5
   3   19.951  -39.409    2.154   3   3    17   8   9
   4   25.242  -42.670    2.809   2   6     4  15
   5   18.684  -41.795    2.872   1  14    16
   6   21.405  -37.572    0.114   1  14    18
   7   18.646  -38.022   -0.114   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1A9PA00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (1A9PA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1A9PA00)
18

$$$$

 FINDSITE201031013D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOLID> (2AI2A00)
2AI2A00

>  <SMILES_CANONICAL> (2AI2A00)
OC[C@H]1O[C@H]([C@@H]2O[C@@H](O[C@H]12)CP(=O)(O)O)c1c[nH]c2c(=O)[nH]cnc12	

>  <FINGERPRINT> (2AI2A00)
0000000000000000000000000000101000000001100000000101101000001000100000000000000000000001000000100100000010000001000001110001000000000000001011000000000111010000000000000000000011000000010001000000000000000000101010000000001000001000000000000000000001000000000101100110000000101001000000000100000100001000001000000110000000100001000100000000000000000100010000000000000010000000000000000000100000000000100010000000000000000010111000110000100000000000000000000000110000000000010000000000001000101110100100000000110000011000000000000000000000101001000000100000000010000000000001000001010101100001101001000000000001010100000000000000000000000001010000000001001100000001101000000001110100010000100000000110000000100111100000000100000001000000000010000111000000000000000101000000000000000100001001000000000110000000000000000010000000000101001010000000100010000000000000000010010000000101010000000010010000000100010100000100001000000010000000000100011000000000000000101100000010100000000000100000000000000010000000001000011010100001

>  <OB_MW> (2AI2A00)
373.068

>  <OB_logP> (2AI2A00)
-1.0288

>  <OB_PSA> (2AI2A00)
176.8

>  <OB_MR> (2AI2A00)
81.6983

>  <OB_HBD> (2AI2A00)
5

>  <OB_HBA1> (2AI2A00)
9

>  <FUNCT_GROUPS> (2AI2A00)
   1   23.226  -41.124    3.119   5   0     8   9  14  10  11
   2   24.555  -41.443    1.423   6   0    10  13  16  12  15  11
   3   19.320  -38.561    0.373   3   3    20   2   4
   4   20.504  -37.951    0.662   3   3    21   2   3
   5   20.183  -39.835    2.368   3   3    23   5   7
   6   25.580  -42.903    2.578   2   6    13  24
   7   19.078  -34.861    2.311   4   9    25  17  18  19
   8   19.197  -42.588    2.888   1  14    22

>  <FUNCT_GROUPS_CONNECT> (2AI2A00)
   1   2
   1   5
   2   6
   3   4
   3   5
   4   7
   5   8

>  <FINDSITE_POCKET> (2AI2A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2AI2A00)
18

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
   20.6526  -36.1019    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <MOLID> (3KVYB01)
3KVYB01

>  <SMILES_CANONICAL> (3KVYB01)
OC[C@H]1OCC(=O)[C@@H]1O	

>  <FINGERPRINT> (3KVYB01)
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>  <OB_MW> (3KVYB01)
132.042

>  <OB_logP> (3KVYB01)
-1.6925

>  <OB_PSA> (3KVYB01)
66.76

>  <OB_MR> (3KVYB01)
27.6436

>  <OB_HBD> (3KVYB01)
2

>  <OB_HBA1> (3KVYB01)
4

>  <FUNCT_GROUPS> (3KVYB01)
   1   19.737  -36.845    2.076   3   3     6   1   2
   2   21.121  -34.976    1.040   2   6     5   9
   3   18.306  -39.525    1.313   1  14     7
   4   18.674  -35.150   -0.059   1  14     8

>  <FUNCT_GROUPS_CONNECT> (3KVYB01)
   1   2
   1   3
   2   4

>  <FINDSITE_POCKET> (3KVYB01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVYB01)
19

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOLID> (3KVYA01)
3KVYA01

>  <SMILES_CANONICAL> (3KVYA01)
OC[C@H]1OC=C(O)[C@@H]1O	

>  <FINGERPRINT> (3KVYA01)
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>  <OB_MW> (3KVYA01)
132.042

>  <OB_logP> (3KVYA01)
-0.8622

>  <OB_PSA> (3KVYA01)
69.92

>  <OB_MR> (3KVYA01)
28.5414

>  <OB_HBD> (3KVYA01)
3

>  <OB_HBA1> (3KVYA01)
4

>  <FUNCT_GROUPS> (3KVYA01)
   1   19.694  -36.833    2.037   3   3     6   1   2
   2   18.297  -39.577    1.476   1  14     7
   3   18.513  -35.270   -0.134   1  14     8
   4   21.335  -34.575    0.667   1  14     9

>  <FUNCT_GROUPS_CONNECT> (3KVYA01)
   1   2
   1   3
   3   4

>  <FINDSITE_POCKET> (3KVYA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVYA01)
20

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
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   21.3700  -34.5092    1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (3KVVB01)
3KVVB01

>  <SMILES_CANONICAL> (3KVVB01)
OC[C@H]1OCC(=O)[C@@H]1O	

>  <FINGERPRINT> (3KVVB01)
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>  <OB_MW> (3KVVB01)
132.042

>  <OB_logP> (3KVVB01)
-1.6925

>  <OB_PSA> (3KVVB01)
66.76

>  <OB_MR> (3KVVB01)
27.6436

>  <OB_HBD> (3KVVB01)
2

>  <OB_HBA1> (3KVVB01)
4

>  <FUNCT_GROUPS> (3KVVB01)
   1   20.114  -37.083    2.442   3   3     6   1   2
   2   21.117  -34.998    1.514   2   6     5   9
   3   18.503  -39.612    1.824   1  14     7
   4   18.632  -35.182    0.737   1  14     8

>  <FUNCT_GROUPS_CONNECT> (3KVVB01)
   1   2
   1   3
   2   4

>  <FINDSITE_POCKET> (3KVVB01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVVB01)
21

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
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   21.4602  -34.5755    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (3KVVA01)
3KVVA01

>  <SMILES_CANONICAL> (3KVVA01)
OC[C@H]1OC=C(O)[C@@H]1O	

>  <FINGERPRINT> (3KVVA01)
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>  <OB_MW> (3KVVA01)
132.042

>  <OB_logP> (3KVVA01)
-0.8622

>  <OB_PSA> (3KVVA01)
69.92

>  <OB_MR> (3KVVA01)
28.5414

>  <OB_HBD> (3KVVA01)
3

>  <OB_HBA1> (3KVVA01)
4

>  <FUNCT_GROUPS> (3KVVA01)
   1   20.082  -37.125    2.310   3   3     6   1   2
   2   18.749  -39.691    1.767   1  14     7
   3   18.645  -35.169    0.642   1  14     8
   4   21.460  -34.575    1.295   1  14     9

>  <FUNCT_GROUPS_CONNECT> (3KVVA01)
   1   2
   1   3
   3   4

>  <FINDSITE_POCKET> (3KVVA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVVA01)
22

$$$$

 FINDSITE201031013D

  8  8  0  0  0  0  0  0  0  0999 V2000
   20.6437  -36.3818    2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4138  -35.4564    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4476  -38.6642    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8243  -35.2882   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4949  -39.5429    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <MOLID> (3KVRA01)
3KVRA01

>  <SMILES_CANONICAL> (3KVRA01)
OC[C@@H]1OCC[C@H]1O	

>  <FINGERPRINT> (3KVRA01)
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>  <OB_MW> (3KVRA01)
118.063

>  <OB_logP> (3KVRA01)
-0.8715

>  <OB_PSA> (3KVRA01)
49.69

>  <OB_MR> (3KVRA01)
27.4436

>  <OB_HBD> (3KVRA01)
2

>  <OB_HBA1> (3KVRA01)
3

>  <FUNCT_GROUPS> (3KVRA01)
   1   19.812  -37.025    1.786   3   3     7   1   4
   2   18.824  -35.288   -0.423   1  14     6
   3   18.495  -39.543    1.836   1  14     8

>  <FUNCT_GROUPS_CONNECT> (3KVRA01)
   1   2
   1   3

>  <FINDSITE_POCKET> (3KVRA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KVRA01)
23

$$$$

 FINDSITE201031013D

  8  7  0  0  0  0  0  0  0  0999 V2000
   20.8951  -39.2500    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3140  -38.3185    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3316  -39.6433    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9938  -40.4824    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9294  -38.5864    2.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1283  -37.1310    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9511  -40.5013    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5023  -41.3274    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <MOLID> (3KHSA00)
3KHSA00

>  <SMILES_CANONICAL> (3KHSA00)
OCC(N)(CO)CO	

>  <FINGERPRINT> (3KHSA00)
0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000

>  <OB_MW> (3KHSA00)
121.074

>  <OB_logP> (3KHSA00)
-1.6389

>  <OB_PSA> (3KHSA00)
86.71

>  <OB_MR> (3KHSA00)
27.5728

>  <OB_HBD> (3KHSA00)
4

>  <OB_HBA1> (3KHSA00)
4

>  <FUNCT_GROUPS> (3KHSA00)
   1   20.929  -38.586    2.852   1   7     5
   2   21.128  -37.131    0.304   1  14     6
   3   22.951  -40.501    2.040   1  14     7
   4   20.502  -41.327    2.694   1  14     8

>  <FUNCT_GROUPS_CONNECT> (3KHSA00)
   1   2
   1   4
   3   4

>  <FINDSITE_POCKET> (3KHSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3KHSA00)
24

$$$$

 FINDSITE201031013D

 17 18  0  0  0  0  0  0  0  0999 V2000
   25.0203  -41.0745    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5909  -40.5857    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2616  -41.5245    2.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2231  -42.4118    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114  -40.6452    3.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6330  -39.9504    2.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7135  -38.8209    2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2697  -40.2479    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7470  -39.4009   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794  -41.4883    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6056  -42.0732    0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0322  -40.3260    0.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5179  -41.6800    4.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153  -39.4223    2.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8039  -43.3204    2.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5777  -41.4724    2.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7266  -38.4684    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <MOLID> (3K8QA00)
3K8QA00

>  <SMILES_CANONICAL> (3K8QA00)
OCC(CO)NCC1=C2N=CNC(=O)[C@@H]2NC1	

>  <FINGERPRINT> (3K8QA00)
0000000001000000000000000111100000001000000000001000010000000000000000110001000001110000010100000000010000100000000001000000000000000000000000000000000010000000000010000000001000000000000100000000000000011011000000000110010000000000000000010000010000000010000000000000000000000110010000000000000000010000000001011010001000010000001000000000100000010000110000000000000000110000000000000000101101000000100100110100001000000000000000010010000000001000100000000000100000000000000000000000000000011001000000101011100000110000000000010000100000000000000000000000000000000011010000000000000100000000000000000000000000001000000000000001001000000000000000000000000100000000000000000011000000000000000001100000000000100011000000001000000000000001000000100000000001000001000100000000000000000000000001001000000000000000000000000000000100000010010000000100100100001000000000000000000000000100000000001000000000001010000000000000000001010000000100000000010000000100000100010000010000000000010000010000110010000000000000000000001000000000

>  <OB_MW> (3K8QA00)
240.122

>  <OB_logP> (3K8QA00)
-2.2027

>  <OB_PSA> (3K8QA00)
105.98

>  <OB_MR> (3K8QA00)
71.2517

>  <OB_HBD> (3K8QA00)
5

>  <OB_HBA1> (3K8QA00)
7

>  <FUNCT_GROUPS> (3K8QA00)
   1   25.571  -42.645    1.958   3   2     4  11  15
   2   24.032  -40.326    0.703   1   7    12
   3   23.518  -41.680    4.010   1   7    13
   4   20.415  -39.422    2.027   1   7    14
   5   18.578  -41.472    2.208   1  14    16
   6   18.727  -38.468    0.088   1  14    17

>  <FUNCT_GROUPS_CONNECT> (3K8QA00)
   1   2
   1   3
   2   4
   4   5
   4   6

>  <FINDSITE_POCKET> (3K8QA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3K8QA00)
25

$$$$

 FINDSITE201031013D

 11 10  0  0  0  0  0  0  0  0999 V2000
   18.5604  -36.5011    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3886  -37.5751    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626  -38.7911    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4184  -39.8828    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7389  -39.3063    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5824  -35.1063    3.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1997  -34.3997    2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6943  -33.9658    1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2502  -36.8687    1.5726 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9389  -36.3412    0.2842 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7157  -34.8992    2.4267 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <MOLID> (3FUCA00)
3FUCA00

>  <SMILES_CANONICAL> (3FUCA00)
CCCCC(F)(F)P(=O)(O)O	

>  <FINGERPRINT> (3FUCA00)
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>  <OB_MW> (3FUCA00)
188.041

>  <OB_logP> (3FUCA00)
1.9471

>  <OB_PSA> (3FUCA00)
67.34

>  <OB_MR> (3FUCA00)
37.2761

>  <OB_HBD> (3FUCA00)
2

>  <OB_HBA1> (3FUCA00)
3

>  <FUNCT_GROUPS> (3FUCA00)
   1   18.782  -34.651    2.554   4   9    11   6   7   8
   2   17.250  -36.869    1.573   1  13     9
   3   18.939  -36.341    0.284   1  13    10
   4   19.934  -38.411    1.927   5  16     1   2   3   4   5

>  <FUNCT_GROUPS_CONNECT> (3FUCA00)
   1   3
   2   3
   3   4

>  <FINDSITE_POCKET> (3FUCA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FUCA00)
26

$$$$

 FINDSITE201031013D

 10 11  0  0  0  0  0  0  0  0999 V2000
   25.0829  -40.7102    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6727  -40.3504    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3718  -41.3195    2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4403  -41.9715    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7736  -40.3295    4.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7957  -41.6907    1.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0414  -40.0686    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7752  -41.3950    4.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5923  -39.8167    2.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1532  -42.9208    3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <MOLID> (3FNQC00)
3FNQC00

>  <SMILES_CANONICAL> (3FNQC00)
O=c1[nH]cnc2NCNc12	

>  <FINGERPRINT> (3FNQC00)
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>  <OB_MW> (3FNQC00)
138.054

>  <OB_logP> (3FNQC00)
-0.1592

>  <OB_PSA> (3FNQC00)
69.81

>  <OB_MR> (3FNQC00)
42.4181

>  <OB_HBD> (3FNQC00)
3

>  <OB_HBA1> (3FNQC00)
4

>  <FUNCT_GROUPS> (3FNQC00)
   1   24.744  -41.011    1.591   6   0     1   7   2   3   4   6
   2   25.848  -42.513    2.752   2   6     4  10
   3   23.775  -41.395    4.215   1   7     8
   4   22.592  -39.817    2.982   1   7     9

>  <FUNCT_GROUPS_CONNECT> (3FNQC00)
   1   2
   2   3
   3   4

>  <FINDSITE_POCKET> (3FNQC00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3FNQC00)
27

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   26.5693  -43.1502    3.1619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.9771  -40.6655    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4838  -40.4279    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3471  -41.3813    2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5504  -42.0003    2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5741  -40.6833    4.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8592  -41.6374    0.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2449  -40.2785   -1.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7994  -40.0725    0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7851  -41.5299    4.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3939  -40.0039    3.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  2  9  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <MOLID> (3E9ZA00)
3E9ZA00

>  <SMILES_CANONICAL> (3E9ZA00)
Nc1nc(Cl)c2[nH]cnc2n1	

>  <FINGERPRINT> (3E9ZA00)
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>  <OB_MW> (3E9ZA00)
169.016

>  <OB_logP> (3E9ZA00)
1.1697

>  <OB_PSA> (3E9ZA00)
80.48

>  <OB_MR> (3E9ZA00)
41.0981

>  <OB_HBD> (3E9ZA00)
2

>  <OB_HBA1> (3E9ZA00)
4

>  <FUNCT_GROUPS> (3E9ZA00)
   1   23.302  -40.803    3.372   5   0     4   3  11   6  10
   2   24.678  -41.022    1.507   6   0     5   7   2   9   3   4
   3   25.245  -40.278   -1.209   1   7     8
   4   26.569  -43.150    3.162   1  13     1

>  <FUNCT_GROUPS_CONNECT> (3E9ZA00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (3E9ZA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3E9ZA00)
28

$$$$

 FINDSITE201031013D

 10 10  0  0  0  0  0  0  0  0999 V2000
   22.6867  -39.2213    1.4317 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.9180  -40.6288    1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0734  -40.9979    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8321  -42.7566    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7860  -41.3845    3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9622  -42.0355    1.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7355  -42.4421    3.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7396  -41.1417    4.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2870  -40.4083   -0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470  -43.7212    2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
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  4 10  2  0  0  0  0
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  5  8  1  0  0  0  0
M  END
>  <MOLID> (3E0QA00)
3E0QA00

>  <SMILES_CANONICAL> (3E0QA00)
O=C1NC(=O)N=C(N)[C@H]1Br	

>  <FINGERPRINT> (3E0QA00)
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>  <OB_MW> (3E0QA00)
204.949

>  <OB_logP> (3E0QA00)
-0.1784

>  <OB_PSA> (3E0QA00)
84.55

>  <OB_MR> (3E0QA00)
44.3221

>  <OB_HBD> (3E0QA00)
2

>  <OB_HBA1> (3E0QA00)
5

>  <FUNCT_GROUPS> (3E0QA00)
   1   25.451  -41.120    0.729   3   2     3   6   9
   2   25.815  -43.019    3.100   3   2     4   7  10
   3   22.740  -41.142    4.200   1   7     8
   4   22.687  -39.221    1.432   1  13     1

>  <FUNCT_GROUPS_CONNECT> (3E0QA00)
   1   2
   1   4
   3   4

>  <FINDSITE_POCKET> (3E0QA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3E0QA00)
29

$$$$

 FINDSITE201031013D

 18 20  0  0  0  0  0  0  0  0999 V2000
   25.0601  -41.0123    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6336  -40.6632    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6061  -40.1858    2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5546  -39.1487    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2770  -39.8627    1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1441  -39.1319    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0078  -39.8207    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0418  -41.2099    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2394  -41.2499    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7047  -40.7945    3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3315  -41.5780    2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4306  -42.2312    2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4042  -40.7312   -1.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0029  -40.3992    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1394  -41.8748    1.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7430  -41.6328    3.9519 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8042  -41.9458    0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0645  -43.0467    2.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
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  1 17  1  0  0  0  0
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  3 10  2  0  0  0  0
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 12 17  1  0  0  0  0
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M  END
>  <MOLID> (3DJFA00)
3DJFA00

>  <SMILES_CANONICAL> (3DJFA00)
Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1	

>  <FINGERPRINT> (3DJFA00)
0000100000000000000000000000101000000000100000000100100000000000000000000000000001000001100000000100000000000000000001100001000000000000000001000001000001000000000000000000000011000000010000000000000000000000101100000000001000000001000000000000000000000000000001100100000000000001000000000100000000001000000000000110000000100001000000000000000000000100010000000000000000100000000000000000000000000000100010000000000000000000111000000000000000000000000000000000010000000000010000000000000000001100000000000000010000001000000000110000000000000000000000100000000010000000000001000000000001100000000001000000000001000000001000000000000000000000010000000000001000000000100000000000110000000000100001000110000000100001100000000100100001000000000000000111000000000000000100000000000000000100001000000000000010100000000000000000000000000001001010000000000010000000000000000100000000000100000000000000010000000000010000000100000010001000000000000100011000010000000000100100000000000000010000100000000010000000000000000000011010100000

>  <OB_MW> (3DJFA00)
241.096

>  <OB_logP> (3DJFA00)
1.4004

>  <OB_PSA> (3DJFA00)
100.45

>  <OB_MR> (3DJFA00)
68.3668

>  <OB_HBD> (3DJFA00)
3

>  <OB_HBA1> (3DJFA00)
4

>  <FUNCT_GROUPS> (3DJFA00)
   1   23.414  -40.992    3.119   5   0     2   3  10  16  11
   2   24.721  -41.298    1.427   6   0     1  17  12  11   2  14
   3   19.142  -40.561    1.545   6   0     5   9  15   8   7   6
   4   25.792  -42.697    2.601   2   6    12  18
   5   25.404  -40.731   -1.084   1   7    13

>  <FUNCT_GROUPS_CONNECT> (3DJFA00)
   1   2
   1   3
   2   4
   2   5

>  <FINDSITE_POCKET> (3DJFA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3DJFA00)
30

$$$$

 FINDSITE201031013D

 12 13  0  0  0  0  0  0  0  0999 V2000
   24.8300  -42.9863    2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8766  -41.8767    2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6008  -43.0318    1.6722 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7031  -43.7459    4.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2723  -42.0838   -0.7002 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <MOLID> (3D1VA00)
3D1VA00

>  <SMILES_CANONICAL> (3D1VA00)
S=c1[nH]c2ccccc2c(=O)[nH]1	

>  <FINGERPRINT> (3D1VA00)
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>  <OB_MW> (3D1VA00)
178.02

>  <OB_logP> (3D1VA00)
1.5857

>  <OB_PSA> (3D1VA00)
80.74

>  <OB_MR> (3D1VA00)
49.7534

>  <OB_HBD> (3D1VA00)
2

>  <OB_HBA1> (3D1VA00)
2

>  <FUNCT_GROUPS> (3D1VA00)
   1   24.703  -41.983    1.736   6   0     1  10   4   9   3   2
   2   22.934  -40.850    3.022   6   0     2   8   7   6   5   3
   3   24.757  -43.420    3.496   2   6     1  11
   4   26.038  -42.080   -0.315   2   8     4  12

>  <FUNCT_GROUPS_CONNECT> (3D1VA00)
   1   2
   1   3
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>  <FINDSITE_POCKET> (3D1VA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (3D1VA00)
31

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   23.1404  -40.0490    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 14  1  0  0  0  0
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 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <MOLID> (2QTGA00)
2QTGA00

>  <SMILES_CANONICAL> (2QTGA00)
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCc2c(N)ncnc12	

>  <FINGERPRINT> (2QTGA00)
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>  <OB_MW> (2QTGA00)
298.11

>  <OB_logP> (2QTGA00)
-0.1228

>  <OB_PSA> (2QTGA00)
130.03

>  <OB_MR> (2QTGA00)
79.351

>  <OB_HBD> (2QTGA00)
3

>  <OB_HBA1> (2QTGA00)
8

>  <FUNCT_GROUPS> (2QTGA00)
   1   23.603  -39.676    1.470   6   0     9  10  15  11  16  12
   2   19.379  -37.778    2.340   3   3    17   3   6
   3   17.805  -39.857   -0.086   3   4    20   1   2
   4   21.474  -38.433    2.789   1   7    13
   5   24.756  -41.788    2.936   1   7    14
   6   21.178  -35.519    1.154   1  14    18
   7   18.358  -35.709    0.877   1  14    19

>  <FUNCT_GROUPS_CONNECT> (2QTGA00)
   1   4
   1   5
   2   3
   2   4
   2   7
   6   7

>  <FINDSITE_POCKET> (2QTGA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2QTGA00)
32

$$$$

 FINDSITE201031013D

 12 13  0  0  0  0  0  0  0  0999 V2000
   25.1485  -42.5413    2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  2  0  0  0  0
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  3 10  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <MOLID> (2QPLA00)
2QPLA00

>  <SMILES_CANONICAL> (2QPLA00)
Cc1nn2c(N)nc(=O)[nH]c2c1	

>  <FINGERPRINT> (2QPLA00)
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>  <OB_MW> (2QPLA00)
165.065

>  <OB_logP> (2QPLA00)
-0.1106

>  <OB_PSA> (2QPLA00)
89.07

>  <OB_MR> (2QPLA00)
42.9781

>  <OB_HBD> (2QPLA00)
2

>  <OB_HBA1> (2QPLA00)
4

>  <FUNCT_GROUPS> (2QPLA00)
   1   23.376  -41.308    3.214   5   0     3   5   4   9  10
   2   24.429  -41.479    1.497   6   0     3   8   2   7   1  10
   3   24.881  -40.890   -0.454   2   6     2  12
   4   25.853  -43.536    2.548   1   7    11

>  <FUNCT_GROUPS_CONNECT> (2QPLA00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (2QPLA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2QPLA00)
33

$$$$

 FINDSITE201031013D

 16 18  0  0  0  0  0  0  0  0999 V2000
   19.4829  -36.5194    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789  -36.4503    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2296  -38.1310    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0630  -40.2723    2.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2010  -40.2335    3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3116  -39.1669    3.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4828  -37.0006    2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137  -37.5933    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0529  -39.3073    1.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
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M  END
>  <MOLID> (2PGAB00)
2PGAB00

>  <SMILES_CANONICAL> (2PGAB00)
OC[C@H]1O[C@@H]2[C@@H](O[C@@H]3NC(=O)C=CN23)[C@@H]1O	

>  <FINGERPRINT> (2PGAB00)
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>  <OB_MW> (2PGAB00)
228.075

>  <OB_logP> (2PGAB00)
-2.0409

>  <OB_PSA> (2PGAB00)
91.26

>  <OB_MR> (2PGAB00)
56.7823

>  <OB_HBD> (2PGAB00)
3

>  <OB_HBA1> (2PGAB00)
7

>  <FUNCT_GROUPS> (2PGAB00)
   1   23.356  -40.318    2.253   3   2     4  10  14
   2   21.556  -37.321    1.405   3   3    13   2   3
   3   19.415  -37.373    2.529   3   3    15   7   8
   4   21.310  -38.180    3.029   1   7    11
   5   18.777  -35.281    0.860   1  14    12
   6   18.411  -40.006    1.665   1  14    16

>  <FUNCT_GROUPS_CONNECT> (2PGAB00)
   1   4
   2   4
   3   4
   3   5
   3   6

>  <FINDSITE_POCKET> (2PGAB00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2PGAB00)
34

$$$$

 FINDSITE201031013D

  6  5  0  0  0  0  0  0  0  0999 V2000
   18.9298  -34.3877    4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4651  -34.5586    4.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0324  -34.1416    2.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (2OECF01)
2OECF01

>  <SMILES_CANONICAL> (2OECF01)
OCC(O)CO	

>  <FINGERPRINT> (2OECF01)
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>  <OB_MW> (2OECF01)
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>  <OB_logP> (2OECF01)
-1.6681

>  <OB_PSA> (2OECF01)
60.69

>  <OB_MR> (2OECF01)
20.0204

>  <OB_HBD> (2OECF01)
3

>  <OB_HBA1> (2OECF01)
3

>  <FUNCT_GROUPS> (2OECF01)
   1   19.032  -34.142    2.779   1  14     4
   2   17.293  -35.824    5.149   1  14     5
   3   15.684  -33.597    5.871   1  14     6

>  <FUNCT_GROUPS_CONNECT> (2OECF01)
   1   2
   2   3

>  <FINDSITE_POCKET> (2OECF01)
1

>  <FINDSITE_LIGAND_CLUSTER> (2OECF01)
35

$$$$

 FINDSITE201031013D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.1151  -39.6232   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0096  -39.3748    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3632  -40.6435    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1450  -41.4866    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2124  -39.7141    4.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2770  -38.7755    3.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7265  -37.3689    3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5325  -38.1902    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8845  -38.1294    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9476  -39.4776    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350  -37.0440    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8307  -36.6470    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4852  -40.9856    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4765  -42.6453    1.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3431  -38.8475    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8658  -40.8371    3.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4823  -37.0652    2.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8316  -40.6046    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8293  -35.8765    0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <MOLID> (2ISCA00)
2ISCA00

>  <SMILES_CANONICAL> (2ISCA00)
OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c(N)ncnc12	

>  <FINGERPRINT> (2ISCA00)
0001000000000000000000000000101000000000100000001000100000000000000000000001000000000001000000001000100000001000000001100011000000000000000101000000000011000000000000000000000011000000000100000000000000000000110000000000000000100010000000000001100000000000000000000100000000000001000000000000000000000000000000001100000001000001001000000000000000000100010000000000000000010000000000000000000000000000000010000000001000000000100000000000000000000000000000000000110000000100010000000000000000001100000000000000110000011000000000100000000000001000000000100000000000000000000001000000000111100000000000000000000001000000001000000000001000000001010000000000000000000000000000000001100000000000100010000110000000100011100000000000000011000000000000000100000000000000000100000000000000000100010000000000000111000000000000000000000000000000000010000000000010000000100000001001000000000000000000000000010000000000010000000000000100001000000000000100011000000000000000000110000000000000100000100000000010000000000000000000101011100000

>  <OB_MW> (2ISCA00)
263.138

>  <OB_logP> (2ISCA00)
-0.1558

>  <OB_PSA> (2ISCA00)
111.29

>  <OB_MR> (2ISCA00)
74.3147

>  <OB_HBD> (2ISCA00)
4

>  <OB_HBA1> (2ISCA00)
6

>  <FUNCT_GROUPS> (2ISCA00)
   1   22.749  -39.900    3.170   5   0     3   2   6   5  16
   2   23.753  -40.148    1.220   6   0     1  15   2   3   4  13
   3   24.476  -42.645    1.930   1   7    14
   4   20.482  -37.065    2.483   1   7    17
   5   18.832  -40.605    1.198   1  14    18
   6   18.829  -35.876    0.140   1  14    19

>  <FUNCT_GROUPS_CONNECT> (2ISCA00)
   1   2
   1   4
   2   3
   4   5
   4   6

>  <FINDSITE_POCKET> (2ISCA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (2ISCA00)
36

$$$$

 FINDSITE201031013D

  6  5  0  0  0  0  0  0  0  0999 V2000
   19.5274  -37.6597    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8547  -37.2642    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4410  -38.1367    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4423  -36.9929    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0970  -36.0556    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4813  -39.0718    1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
>  <MOLID> (1Z5PA02)
1Z5PA02

>  <SMILES_CANONICAL> (1Z5PA02)
O=CC(=O)C=O	

>  <FINGERPRINT> (1Z5PA02)
0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000010000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000

>  <OB_MW> (1Z5PA02)
86.0004

>  <OB_logP> (1Z5PA02)
-1.0467

>  <OB_PSA> (1Z5PA02)
51.21

>  <OB_MR> (1Z5PA02)
17.135

>  <OB_HBD> (1Z5PA02)
0

>  <OB_HBA1> (1Z5PA02)
3

>  <FUNCT_GROUPS> (1Z5PA02)
   1   20.993  -36.574    1.145   2   6     2   5
   2   18.442  -36.993    0.134   1  14     4
   3   22.481  -39.072    1.266   1  14     6

>  <FUNCT_GROUPS_CONNECT> (1Z5PA02)
   1   2
   1   3

>  <FINDSITE_POCKET> (1Z5PA02)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z5PA02)
37

$$$$

 FINDSITE201031013D

  8  7  0  0  0  0  0  0  0  0999 V2000
   19.3938  -41.4442    2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0964  -41.4303    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8279  -41.5931   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4136  -41.9792   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0013  -42.2534   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4087  -41.5180    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3313  -41.5590   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3287  -41.1067   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <MOLID> (1Z5PA01)
1Z5PA01

>  <SMILES_CANONICAL> (1Z5PA01)
COCCOCC=O	

>  <FINGERPRINT> (1Z5PA01)
0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000011000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001000000000000000100000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000100000000000000000000000000000010000000000000000000000001000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000

>  <OB_MW> (1Z5PA01)
118.063

>  <OB_logP> (1Z5PA01)
-0.1517

>  <OB_PSA> (1Z5PA01)
35.53

>  <OB_MR> (1Z5PA01)
28.519

>  <OB_HBD> (1Z5PA01)
0

>  <OB_HBA1> (1Z5PA01)
3

>  <FUNCT_GROUPS> (1Z5PA01)
   1   19.011  -41.469    1.631   3   3     6   1   2
   2   16.505  -41.696   -0.859   3   3     7   3   4
   3   13.329  -41.107   -0.269   1  14     8

>  <FUNCT_GROUPS_CONNECT> (1Z5PA01)
   1   2
   2   3

>  <FINDSITE_POCKET> (1Z5PA01)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z5PA01)
38

$$$$

 FINDSITE201031013D

 11 11  0  0  0  0  0  0  0  0999 V2000
   16.8986  -40.6066    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2093  -39.1940    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6303  -37.8364    1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1059  -36.6888    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0734  -37.4675    3.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4446  -35.1845    3.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671  -35.1061    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1892  -35.5946    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3577  -39.9692    0.2025 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <MOLID> (1Z5NA00)
1Z5NA00

>  <SMILES_CANONICAL> (1Z5NA00)
CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (1Z5NA00)
0000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000001010000000000010001000000000000000000000000001010000000000001000000000000000000000000100000000000000000000000000000001010000000000000000000000000000000000000000000000001001000000000000000000000000000000100000000010000000010000000000000000000001011000000000000010000000000101010000000000000000000000000000001000000000000000010000000000001000000000000000000000000000000100000000000000100000000000000101010000000000000100000000100000000000000000000000000000000000000000000000000000000000000000101000000000000000000000000000000000000000000000000000001000000000000000000000000001000000000000000000000000000000000000000000101000000000000110100000000000010000010000000000000000100000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000001000000010000000000000000000000001001000000000000000000000000000000000000000000000000010000000000000000000000000000101000000010000000000000000

>  <OB_MW> (1Z5NA00)
180.046

>  <OB_logP> (1Z5NA00)
-1.2116

>  <OB_PSA> (1Z5NA00)
95.22

>  <OB_MR> (1Z5NA00)
41.0034

>  <OB_HBD> (1Z5NA00)
3

>  <OB_HBA1> (1Z5NA00)
5

>  <FUNCT_GROUPS> (1Z5NA00)
   1   19.231  -37.268    2.840   3   3     7   3   4
   2   18.227  -39.940    0.680   3   4    11   1   2
   3   19.445  -35.184    3.590   1  14     8
   4   20.967  -35.106    1.392   1  14     9
   5   18.189  -35.595    1.139   1  14    10

>  <FUNCT_GROUPS_CONNECT> (1Z5NA00)
   1   2
   1   3
   1   5
   3   4

>  <FINDSITE_POCKET> (1Z5NA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1Z5NA00)
39

$$$$

 FINDSITE201031013D

 21 23  0  0  0  0  0  0  0  0999 V2000
   18.1381  -40.9454    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4875  -39.4856    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6557  -41.0148    3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8218  -42.2929    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8179  -40.6038    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0731  -40.5820    2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6844  -39.0317    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1086  -39.1950    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8404  -40.1909    2.8594 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7574  -41.9581    3.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3718  -41.6873    1.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4967  -40.0736   -0.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6579  -40.0465    1.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3054  -41.7875    2.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6023  -39.2992    3.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1977  -37.7410    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5630  -37.9581    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5996  -43.6907    3.3763 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
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  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
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  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <MOLID> (1YRYA00)
1YRYA00

>  <SMILES_CANONICAL> (1YRYA00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CN(C)c2c(=S)[nH]c(N)nc12	

>  <FINGERPRINT> (1YRYA00)
0000000000000011000000000001011000000011011000000000000000100011000000000001100000110011000000010000100000001001000011110011000000100010001110000000000011001000000000000000000001100000000000000000001100000000101000000000010000000000000100000010101000000001000000000000000000000011000001000000000100000000000000001000000000000000001000000010000000101100010000000000111110010000001000000000011000000000001100000000000000000011000000000000000100000100000000000000111000000000000000100000000000011110100000000000110000100001000001011000000000000000000000001100001001100001000000001000000111000000000010000010000010000000011000000000000000000001100000000001010000000001001000000001110000000101000000000001010000100111100000100100100111000100000010000001000000000000001110000000000100011001000001000000001000000000000000000001000100000010001010000000000000001100000000000001000000000000000000001110000000001000000000100000001000011000100000000100011000100000000000110100000000001000000100010000000000000001000000010000101011001000

>  <OB_MW> (1YRYA00)
315.1

>  <OB_logP> (1YRYA00)
-0.9147

>  <OB_PSA> (1YRYA00)
163.19

>  <OB_MR> (1YRYA00)
82.8735

>  <OB_HBD> (1YRYA00)
5

>  <OB_HBA1> (1YRYA00)
9

>  <FUNCT_GROUPS> (1YRYA00)
   1   24.234  -41.124    1.780   6   0     6   9  16   8  14   7
   2   19.668  -39.298    2.646   3   3    18   2   3
   3   21.840  -40.191    2.859   1   7    12
   4   22.757  -41.958    4.000   1   7    13
   5   25.497  -40.074   -0.485   1   7    15
   6   25.388  -43.310    3.149   2   8     7  21
   7   19.305  -41.788    2.748   1  14    17
   8   21.198  -37.741    0.495   1  14    19
   9   18.563  -37.958    0.130   1  14    20

>  <FUNCT_GROUPS_CONNECT> (1YRYA00)
   1   3
   1   5
   1   6
   2   3
   2   7
   2   9
   3   4
   8   9

>  <FINDSITE_POCKET> (1YRYA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1YRYA00)
40

$$$$

 FINDSITE201031013D

 22 23  0  0  0  0  0  0  0  0999 V2000
   22.7679  -41.3808    4.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3469  -42.0620    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664  -42.7382    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0824  -41.1731    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7079  -41.0292    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7881  -39.5536    2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735  -39.9601    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0319  -38.7216    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6511  -37.5725    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7802  -36.4968    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6988  -40.5996    2.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7407  -42.2489    3.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7828  -42.2292    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4864  -40.7788   -1.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0144  -40.5310    0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1350  -43.6709    2.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4555  -35.4889    3.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0997  -34.5483    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7219  -34.2821    1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5310  -36.9719    1.2926 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2815  -36.2436    0.2144 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7668  -35.2083    2.2421 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
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  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 20  1  0  0  0  0
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 10 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <MOLID> (1V48A00)
1V48A00

>  <SMILES_CANONICAL> (1V48A00)
Nc1[nH]c(=O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1	

>  <FINGERPRINT> (1V48A00)
0000000000000000000000000000101000000001100000000001101000000000000000000001100000000000000000000000000000000000000001100000000000000000000010000000100001000000000000000000000011000000010000000000000000000000101100000000010000000000000000000000100000000000000001100100000000000001000000001000000000000000000000001110000000000000000000001000000000001100010000000000000100010000000000000000000000000000100100000001000000000001110000100000000000000000000000100000100000000000100000000001000000001100000000000000110000000000000000000000000000101000000000000001000010000000000000000000000001000000010000000000000000000000001000000000000000000001100000000000000000000001000000000001110100010000000000000101000000100001110000000000100001000000000000000111000000000000000101000000000000000000000000000000000010000000001000000000000010000000011000000000000000000000001000001001000000000101010000000000000000000000000001000100000000001000000010100100011000010000000000001101000000001000000000000000000010000000000000001000001010000001

>  <OB_MW> (1V48A00)
337.075

>  <OB_logP> (1V48A00)
1.2238

>  <OB_PSA> (1V48A00)
156.93

>  <OB_MR> (1V48A00)
74.1702

>  <OB_HBD> (1V48A00)
4

>  <OB_HBA1> (1V48A00)
7

>  <FUNCT_GROUPS> (1V48A00)
   1   23.438  -41.462    3.134   5   0     1  11   5   2  12
   2   24.742  -41.614    1.393   6   0     5  15   4  13   3   2
   3   25.849  -43.271    2.363   2   6     3  16
   4   25.486  -40.779   -1.079   1   7    14
   5   18.762  -34.944    2.397   4   9    22  17  18  19
   6   17.531  -36.972    1.293   1  13    20
   7   19.282  -36.244    0.214   1  13    21
   8   20.165  -38.461    1.877   5  16     6   7   8   9  10

>  <FUNCT_GROUPS_CONNECT> (1V48A00)
   1   2
   1   8
   2   3
   2   4
   5   7
   6   7
   7   8

>  <FINDSITE_POCKET> (1V48A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1V48A00)
41

$$$$

 FINDSITE201031013D

 11 12  0  0  0  0  0  0  0  0999 V2000
   23.5652  -40.8383    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9590  -40.9725    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1495  -41.9040    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9193  -40.3227    1.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4450  -40.5991   -0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6023  -42.0260    1.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4832  -42.1335    4.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5202  -41.2102    4.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5196  -40.3836    3.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9367  -43.5572    2.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <MOLID> (1V41A00)
1V41A00

>  <SMILES_CANONICAL> (1V41A00)
Nc1nc2nn[nH]c2c(=O)[nH]1	

>  <FINGERPRINT> (1V41A00)
0000000000000000010000000000101100000010000000000000100000011000011000000000000000000000100000000000000000000000000001110000000100000000000000000000000001000000000010000000000011000000000001000000000100000000001100000000000000000010000000000000000000000000100001100000000000000001000000000001000000000000000000000010000000000000000000000000000000000100000000000000000000011000000000000000000000000000100100000000010000000000010000000000000000000000011000000000000000000010000000000000000000001100000000000000110000000000000000000000000000000000000000000000000010000000000010000000000001000000000000000000000000000000001001100000000000000000000000000000001000000000000000000000010000000000000000000100000000100001100000000000100001000000000000000011000000000000000001000000000000000000001010000000000010000000000000000000001000000000011000000000010000000000000000000000000000001100000000000000000000000000000000000100000000001000000000000100011000010000000000001100000000000000000000000000000010001100001010000000010010000000

>  <OB_MW> (1V41A00)
152.045

>  <OB_logP> (1V41A00)
-0.7954

>  <OB_PSA> (1V41A00)
113.34

>  <OB_MR> (1V41A00)
36.7088

>  <OB_HBD> (1V41A00)
3

>  <OB_HBA1> (1V41A00)
5

>  <FUNCT_GROUPS> (1V41A00)
   1   23.211  -41.289    3.549   5   0     1   4   8   9  10
   2   24.588  -41.429    1.843   6   0     1   5   2   7   3   4
   3   25.652  -43.143    2.770   2   6     3  11
   4   25.445  -40.599   -0.478   1   7     6

>  <FUNCT_GROUPS_CONNECT> (1V41A00)
   1   2
   2   3
   2   4

>  <FINDSITE_POCKET> (1V41A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1V41A00)
42

$$$$

 FINDSITE201031013D

 17 19  0  0  0  0  0  0  0  0999 V2000
   23.6944  -40.8247    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1602  -41.2045    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4618  -42.3839    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3053  -41.6804    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5854  -40.8771    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8716  -41.4846    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6293  -39.8471    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6312  -40.3567    2.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2693  -39.6333    2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  2  0  0  0  0
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  5 11  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <MOLID> (1V3QA00)
1V3QA00

>  <SMILES_CANONICAL> (1V3QA00)
OC[C@@H]1C=C[C@@H](O1)n1cnc2c(=O)[nH]cnc12	

>  <FINGERPRINT> (1V3QA00)
0000000000000000000000000001101010000000110000000001100000000000000000000000100000010000000000001000000000000001000001100000000000000000000010000000000001000000000000000000000011000001010000000000001000001000100011000000010000100000000000000000010000000000000101100100000000000001000000001000000100010000000000001011100000001100000100001000001100001100010000010000100110000000000000001000100000000000100100000000000000000000110010000000000000000001000000000000100000010000100001000000000000011100000000000000110000100000001000000000000000110000000000000000000010000001010000000001000001000001010000000001000000000000000000000011000000000000100000000000100000000001000000000001000100000000000000000100000000100101100000001000000001000000000010000011000000000000000101000000000000000000000101000000000011000000001000000000110000000010011000000100000000000010000000000001000000000100000000000110000000000100000000000100001000000000000000000100011000000000000000001100010000101000000000000000000000000000000000000000001010010000

>  <OB_MW> (1V3QA00)
234.075

>  <OB_logP> (1V3QA00)
-0.4345

>  <OB_PSA> (1V3QA00)
93.03

>  <OB_MR> (1V3QA00)
58.2975

>  <OB_HBD> (1V3QA00)
2

>  <OB_HBA1> (1V3QA00)
5

>  <FUNCT_GROUPS> (1V3QA00)
   1   23.357  -41.087    2.797   5   0     1   4  14   5  11
   2   24.762  -41.444    1.224   6   0     1  12   2  13   3   4
   3   20.325  -39.676    2.098   3   3    17   7   8
   4   25.848  -42.851    2.516   2   6     3  15
   5   18.461  -41.466    3.459   1  14    16
   6   20.393  -39.662    0.307   2  16     9  10

>  <FUNCT_GROUPS_CONNECT> (1V3QA00)
   1   2
   1   3
   2   4
   3   5
   3   6

>  <FINDSITE_POCKET> (1V3QA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1V3QA00)
43

$$$$

 FINDSITE201031013D

 29 31  0  0  0  0  0  0  0  0999 V2000
   18.5852  -38.7799    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <MOLID> (1U1GA00)
1U1GA00

>  <SMILES_CANONICAL> (1U1GA00)
OCCOCN1C(=O)NC(=O)[C@H](Cc2cccc(OCc3ccccc3)c2)C1=O	

>  <FINGERPRINT> (1U1GA00)
0000010000000000000000000000000001000111010000000001001000001001001000000001000000000001000010000000000000000001000011100001000000000000000000000001000000000000010000000000000011000000000000000000001000000010000000000000010000000000000000000010000000000000000000000000000000001011000000000000000000001000000010011110000000001000001100000000000000000000010000000000000010010000000000000000110110000000100100000000001000100000000000010000000010000000000000010000000000000000000000010000001000011110000000000000100000000000000000000000000000000000000000100000101000000000000000010000000000001000000010000001100000000000000000100000001000000001000000000000001000000001000000000001100000001101000001101111010000000100000000000000000000000000000010001100000000010000001110000000000000000001011010000000000010000000000000000010000000000010000000000000000000000000000000000001000000100000000000000100000000000000000000000000001000000000000000000000011000000010000110111100000000001000000000000000000000000000000000000000011000000000

>  <OB_MW> (1U1GA00)
398.148

>  <OB_logP> (1U1GA00)
1.7358

>  <OB_PSA> (1U1GA00)
105.17

>  <OB_MR> (1U1GA00)
110.685

>  <OB_HBD> (1U1GA00)
2

>  <OB_HBA1> (1U1GA00)
8

>  <FUNCT_GROUPS> (1U1GA00)
   1   15.812  -45.628    5.993   6   0    16  21  20  19  18  17
   2   20.679  -44.493    4.073   6   0     9  13  14  12  11  10
   3   23.595  -39.629    1.233   3   2     4  23  26
   4   21.841  -39.573    3.694   3   2     6  22  29
   5   20.523  -37.963    1.838   3   3    25   2   3
   6   17.944  -43.955    3.702   3   3    28  14  15
   7   18.470  -39.920    1.343   1  14    24
   8   23.015  -41.692    3.883   3  16     5   7   8

>  <FUNCT_GROUPS_CONNECT> (1U1GA00)
   1   6
   2   6
   2   8
   3   4
   4   5
   4   8
   5   7

>  <FINDSITE_POCKET> (1U1GA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1U1GA00)
44

$$$$

 FINDSITE201031013D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <MOLID> (1U1FA00)
1U1FA00

>  <SMILES_CANONICAL> (1U1FA00)
OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O	

>  <FINGERPRINT> (1U1FA00)
0000110000000000000000000000001001000010010000000010000000001000001000000000000000010001000010001000001000000001000001100001000000000000000010000001000001000010000000000000000001000001000000000000001000000000001001000000000000000001000000000000000000000000000001100100000000000001000000001000000100001000000010001111000000101100000000000000000000001100010000000000000010000000000000000000000010000000100100000000001000100001010010010000000010010000000000011010000000010000100000010000001000011100000000000000110000000000001000010000000000000000100000100000000010000000000000000000000001001000000100000000000001000000000000100001001000000000000001000000100000000000000000000001100000000000000001000010000000100101100000000000000001000001000010001111001000010100000101000000000000000100000000000000000011000000000000000010000000000010001000000100000000000010000000000101000000000100000000000100000000000000000000000100001010000000000000010100011000000000000000100110000000100000000000000000010000000000000000000000010010000000

>  <OB_MW> (1U1FA00)
382.153

>  <OB_logP> (1U1FA00)
1.6728

>  <OB_PSA> (1U1FA00)
93.55

>  <OB_MR> (1U1FA00)
104.877

>  <OB_HBD> (1U1FA00)
2

>  <OB_HBA1> (1U1FA00)
5

>  <FUNCT_GROUPS> (1U1FA00)
   1   22.985  -40.181    2.890   6   0     6  22   4  23   5   7
   2   16.036  -45.563    6.526   6   0    16  21  20  19  18  17
   3   20.600  -44.318    4.404   6   0     9  13  14  12  11  10
   4   20.426  -37.960    2.059   3   3    25   2   3
   5   17.845  -43.750    4.113   3   3    28  14  15
   6   23.334  -38.938    1.191   2   6     4  26
   7   24.112  -41.999    3.062   2   6     5  27
   8   18.213  -39.896    1.821   1  14    24

>  <FUNCT_GROUPS_CONNECT> (1U1FA00)
   1   6
   1   7
   2   5
   3   5
   3   7
   4   6
   4   8

>  <FINDSITE_POCKET> (1U1FA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1U1FA00)
45

$$$$

 FINDSITE201031013D

 20 21  0  0  0  0  0  0  0  0999 V2000
   18.3477  -38.6383    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690  -38.0264    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4436  -37.6585    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1512  -39.2016    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6745  -41.2608    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0142  -39.7175    3.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7327  -40.9254    3.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2637  -43.1370    4.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6172  -44.5162    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6325  -45.4577    3.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2888  -44.9933    3.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9099  -43.6239    3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9100  -42.6929    4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2058  -38.8440    2.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8807  -40.4124    1.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2280  -39.6796    1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3110  -38.5282    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3480  -42.2885    2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4124  -41.9488    5.2162 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
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  6 14  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <MOLID> (1U1DA00)
1U1DA00

>  <SMILES_CANONICAL> (1U1DA00)
OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O	

>  <FINGERPRINT> (1U1DA00)
0000000000000000000100000000001000000000110000000000001000000000000000000001101000000000000000001000001000010000000001100000000000000000000010000000000001000000000000000000000001000001000000000010000000000000000001000000000000000000000000000000000000000000000001100000000000000001000000001000000101000000000010001111100000001100000100000000000000001100011000010000000010000000000000000000000000000000100100000000000000000001010010000000000000010000000000001010000000010000100000000000000000011100000000000001110000000100001000000001000000000000000000000000000010000000000000000000000001100000000000000000000000000000000000000001010000000100100000001000100000000000100000000001100000000000000100000000000000100101100000000000000001000001000010000011000000000000000110010000000000000100000000000000000011000000000000000000000001000010001000000000000000000010001000000001000000000100000000010100000000000000000000000100001000000000000000010100011000000000000000000100000000100000000000000100000000000000000000010000001010100000

>  <OB_MW> (1U1DA00)
294.067

>  <OB_logP> (1U1DA00)
0.6542

>  <OB_PSA> (1U1DA00)
109.62

>  <OB_MR> (1U1DA00)
75.0105

>  <OB_HBD> (1U1DA00)
2

>  <OB_HBA1> (1U1DA00)
5

>  <FUNCT_GROUPS> (1U1DA00)
   1   22.948  -40.038    2.659   6   0     6  14   4  15   5   7
   2   20.270  -44.070    4.108   6   0     8  13  12  11  10   9
   3   20.377  -37.788    1.943   3   3    17   2   3
   4   22.235  -41.984    4.784   3   4    20   7   8
   5   23.243  -38.816    0.970   2   6     4  18
   6   24.059  -41.847    2.846   2   6     5  19
   7   18.228  -39.680    1.794   1  14    16

>  <FUNCT_GROUPS_CONNECT> (1U1DA00)
   1   5
   1   6
   2   4
   3   5
   3   7
   4   6

>  <FINDSITE_POCKET> (1U1DA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1U1DA00)
46

$$$$

 FINDSITE201031013D

 18 19  0  0  0  0  0  0  0  0999 V2000
   22.5221  -40.4334    3.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6063  -40.7645    3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8855  -38.9188    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6749  -39.3258    3.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9376  -37.3676    2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8500  -36.3953    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885  -36.6452    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7271  -37.5668    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7701  -39.0242    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7083  -39.9656    1.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8278  -38.5538    2.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3834  -41.7312    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1123  -38.2766    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3583  -35.0691    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5065  -35.6450    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5360  -37.4588    2.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217  -40.0569    2.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4568  -41.2758    5.0375 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
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  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <MOLID> (1RXCJ00)
1RXCJ00

>  <SMILES_CANONICAL> (1RXCJ00)
O=C[C@H]1O[C@H](C(=O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O	

>  <FINGERPRINT> (1RXCJ00)
0000000000000001000000000000001000000001010000000000100000000000000000000001010000000000000000001000011000000001000001100000000000000000000110000000000001100000000000000010000001100001111000000000000000000000000001000000000000000000000000000000000000000000000001100000000000000001000000001000000110000000000000001011000000001100000000000000000000001100010000000000000111110010000000000001010000000000100100000011000000000001110010000001000100010000000000001010101000010000100000000010110000011100000000000000110000000000001000000000000000000000110100000000000011000000000000000000100111000000000000000000000000000000000000000001000000000001100000000000100000000000001000000001000000000000000000100001000000100101100000000000000001000001000010000011000000000000000111100001000000000100000001000000000011000000000000000000000000000010011000000000000000000010000000000001000000000100000010000110001000000000000000000100001000000010000000010100011100000000000000000100000000101000000100000000000000000000000000000000001010000000

>  <OB_MW> (1RXCJ00)
258.029

>  <OB_logP> (1RXCJ00)
-2.298

>  <OB_PSA> (1RXCJ00)
118.46

>  <OB_MR> (1RXCJ00)
52.3035

>  <OB_HBD> (1RXCJ00)
2

>  <OB_HBA1> (1RXCJ00)
6

>  <FUNCT_GROUPS> (1RXCJ00)
   1   22.708  -39.640    2.822   6   0     1   4  11   3  10   2
   2   19.714  -37.464    2.234   3   3    16   5   8
   3   24.050  -41.317    3.120   2   6     2  12
   4   23.015  -38.552    1.177   2   6     3  13
   5   21.140  -35.637    1.254   2   6     6  14
   6   22.457  -41.276    5.038   1  13    18
   7   18.506  -35.645    0.355   1  14    15
   8   18.622  -40.057    2.016   1  14    17

>  <FUNCT_GROUPS_CONNECT> (1RXCJ00)
   1   3
   1   4
   2   5
   2   8
   3   6
   4   5
   5   7

>  <FINDSITE_POCKET> (1RXCJ00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1RXCJ00)
47

$$$$

 FINDSITE201031013D

 16 17  0  0  0  0  0  0  0  0999 V2000
   19.1901  -40.3815    3.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9603  -40.5692    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6568  -39.0917    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967  -40.9888    4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8138  -41.9450    3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8354  -42.7850    2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7593  -41.2712    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3862  -40.8806    2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4090  -40.2682    3.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202  -42.0082    4.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2597  -42.3590    1.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2792  -41.0177   -0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8097  -40.4879    1.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6505  -41.3269    4.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8251  -39.4085    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3482  -43.7791    3.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
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  5 10  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <MOLID> (1PWYA00)
1PWYA00

>  <SMILES_CANONICAL> (1PWYA00)
OCCOCn1cnc2c(=O)[nH]c(N)nc12	

>  <FINGERPRINT> (1PWYA00)
0000000000000000000000000000101000000000110000000001100000000000000000000000100000000000000000001000000000000000000001100000000000000000000010000000000001000000000000000000000011000001000000000000000000000000101111000000010000000000000000000000100000000000000001100100000000000001000000001000000100000000000000001111000000001100000000001000000000001100010000000000000010010000000000000000000000000000100100000000000000000000010010000000000000000000000000000000100000010000100000000001000000011100000000000000110000000000001000000000000000100000000000000000000010000000000000000001000001000000000000000000000000000000001000000001000000000000100000000000100000000001000000000001110000000000000000000100000000100101100000000000100001000000000010000011000000001000000001000000000000000000000000000000000011000000001000000000000000000010011000000000000000000010000000000001000000000100000000000100000000000000000000000100001000001000000000000100011000010000000000001100000000100000000000000000000010000000000000000000001010000000

>  <OB_MW> (1PWYA00)
225.086

>  <OB_logP> (1PWYA00)
-0.7506

>  <OB_PSA> (1PWYA00)
119.05

>  <OB_MR> (1PWYA00)
55.6759

>  <OB_HBD> (1PWYA00)
3

>  <OB_HBA1> (1PWYA00)
6

>  <FUNCT_GROUPS> (1PWYA00)
   1   22.990  -41.213    3.492   5   0     8   5  10   4   9
   2   24.323  -41.611    1.878   6   0     5   8  13   7  11   6
   3   20.815  -39.662    2.004   3   3    15   2   3
   4   25.128  -43.352    2.936   2   6     6  16
   5   25.279  -41.018   -0.478   1   7    12
   6   19.650  -41.327    4.166   1  14    14

>  <FUNCT_GROUPS_CONNECT> (1PWYA00)
   1   2
   1   3
   2   4
   2   5
   3   6

>  <FINDSITE_POCKET> (1PWYA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PWYA00)
48

$$$$

 FINDSITE201031013D

 20 22  0  0  0  0  0  0  0  0999 V2000
   19.5037  -38.9310    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500  -37.6309    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1581  -37.2587    2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9102  -39.3699    3.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2635  -41.0343    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0653  -43.0253    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1204  -39.4809   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8194  -39.0725    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2763  -36.4159    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8923  -36.4155    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8812  -38.5125    2.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7777  -40.3925    3.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2007  -38.6416    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733  -40.0320    0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6777  -35.1319    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0700  -35.3054    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9511  -42.5502    2.3796 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <MOLID> (1PR4A00)
1PR4A00

>  <SMILES_CANONICAL> (1PR4A00)
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SC)ncnc12	

>  <FINGERPRINT> (1PR4A00)
0000000000000000000100000000101000000101110000000001101000000000100000000001100000000000001000001000000000010001000001100000000000000000001110000000000011100000000000000000000011000000000000000000000000000001100011000000000000000000000000000001000000000000000000000100000000000001000000000000000110000000000000001011000000001100000100001000000000001100011000000000000110000000000000000000000000000000000100000000001000000011100010000000000100000000000000000000100000010000100000000000000000011110110000000000110000000100001000000000000000101000000000000000000000000000000000001001100111000000000000000000000000000000000000000001000000000001100000000000100000000000101000000001000000000001100000000101000000100111100000000000000001000000000011000000100000000000000101000001000000000000000001000000000001000000000000000000000000000010000000000000000000000010000000000001000010000000000000000111000000000000000010000000001000000000000000000100011000000000000000001100000000101000000000000100000000000000000000010000001011110000

>  <OB_MW> (1PR4A00)
298.074

>  <OB_logP> (1PR4A00)
-0.8403

>  <OB_PSA> (1PR4A00)
138.82

>  <OB_MR> (1PR4A00)
69.9904

>  <OB_HBD> (1PR4A00)
3

>  <OB_HBA1> (1PR4A00)
8

>  <FUNCT_GROUPS> (1PR4A00)
   1   22.527  -39.506    2.768   5   0     9   5  13   4  12
   2   23.737  -39.829    1.015   6   0     5   9  15   8  14   6
   3   20.022  -37.522    1.769   3   3    17   2   3
   4   25.043  -42.328    1.922   3   4    20   6   7
   5   18.873  -40.032    0.672   1  14    16
   6   21.678  -35.132    1.341   1  14    18
   7   19.070  -35.305    0.551   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1PR4A00)
   1   2
   1   3
   2   4
   3   5
   3   7
   6   7

>  <FINDSITE_POCKET> (1PR4A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1PR4A00)
49

$$$$

 FINDSITE201031013D

 20 21  0  0  0  0  0  0  0  0999 V2000
   22.3043  -40.5508    3.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8618  -41.6514    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2425  -36.9147    2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3784  -39.9749    2.6341 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1876  -41.5579    4.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5008  -43.4761    2.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3326  -42.2667    0.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9904  -35.4247    2.5595 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOLID> (1LV8A00)
1LV8A00

>  <SMILES_CANONICAL> (1LV8A00)
Nc1nc(N)c2ncn(C[C@H](C)OCP(=O)(O)O)c2n1	

>  <FINGERPRINT> (1LV8A00)
0000000000000000000000000000101000000000100100000001100000000000100000000000100000000000000000000100100000001000000001100010000000000010000010000000000001001001000000000000000011000001000000000000000000000000101000000000001000000000000000000000100000000000000000000100000000000001000010000000000000000000000000001100000000000000000000001000000000001100010000000000000110010000000000000000000000000000000100000000000000000000100000100000000000000000000000000000100000010000100000000011000000001110110000000000110000000000001000000000000000101000000000000000000000000000000000000001000001000000000000000000000010000000001000000000000000000000100000000000000000000000100000000001110101000000000000000101000000100011100000000000100001000000000001000100000000000000000101000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000100000000001010000000011000000000000000000000000001000001000000000000100011000010000000000001100000000001000000000000000000000000000000000001000000011000100

>  <OB_MW> (1LV8A00)
302.089

>  <OB_logP> (1LV8A00)
0.6934

>  <OB_PSA> (1LV8A00)
172.21

>  <OB_MR> (1LV8A00)
71.8869

>  <OB_HBD> (1LV8A00)
4

>  <OB_HBA1> (1LV8A00)
9

>  <FUNCT_GROUPS> (1LV8A00)
   1   23.004  -40.873    3.069   5   0     1  10   5   2  11
   2   24.346  -41.460    1.419   6   0     5  15   4  13   3   2
   3   19.590  -37.908    2.236   3   3    16   7   9
   4   25.501  -43.476    2.935   1   7    12
   5   25.227  -41.085   -1.098   1   7    14
   6   18.951  -35.115    2.478   4   9    20  17  18  19

>  <FUNCT_GROUPS_CONNECT> (1LV8A00)
   1   2
   1   3
   2   4
   2   5
   3   6

>  <FINDSITE_POCKET> (1LV8A00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1LV8A00)
50

$$$$

 FINDSITE201031013D

  8  7  0  0  0  0  0  0  0  0999 V2000
   20.3574  -37.0932    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9276  -37.6499    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3935  -35.8428    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3245  -38.1591    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6278  -36.9088    2.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7322  -38.8573    1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4540  -34.9575    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7186  -37.9586    0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <MOLID> (1JDSA00)
1JDSA00

>  <SMILES_CANONICAL> (1JDSA00)
OCC(N)(C=O)C=O	

>  <FINGERPRINT> (1JDSA00)
0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000110000000000000001000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000011000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000

>  <OB_MW> (1JDSA00)
117.043

>  <OB_logP> (1JDSA00)
-1.2257

>  <OB_PSA> (1JDSA00)
80.39

>  <OB_MR> (1JDSA00)
25.6492

>  <OB_HBD> (1JDSA00)
2

>  <OB_HBA1> (1JDSA00)
4

>  <FUNCT_GROUPS> (1JDSA00)
   1   20.628  -36.909    2.711   1   7     5
   2   18.732  -38.857    1.698   1  14     6
   3   21.454  -34.957    0.890   1  14     7
   4   22.719  -37.959    0.884   1  14     8

>  <FUNCT_GROUPS_CONNECT> (1JDSA00)
   1   2
   1   3
   1   4

>  <FINDSITE_POCKET> (1JDSA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1JDSA00)
51

$$$$

 FINDSITE201031013D

  9  9  0  0  0  0  0  0  0  0999 V2000
   19.3295  -41.3235    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8182  -39.9354    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3954  -39.1052   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5027  -38.3923    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1408  -38.2527    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1091  -39.2305    2.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7282  -42.0088    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3348  -38.2187   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7147  -37.1172   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <MOLID> (1I80A01)
1I80A01

>  <SMILES_CANONICAL> (1I80A01)
OC[C@H]1NC[C@H](O)[C@@H]1O	

>  <FINGERPRINT> (1I80A01)
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>  <OB_MW> (1I80A01)
133.074

>  <OB_logP> (1I80A01)
-1.9989

>  <OB_PSA> (1I80A01)
72.72

>  <OB_MR> (1I80A01)
34.2371

>  <OB_HBD> (1I80A01)
4

>  <OB_HBA1> (1I80A01)
4

>  <FUNCT_GROUPS> (1I80A01)
   1   19.109  -39.231    2.086   1   7     6
   2   18.728  -42.009    1.945   1  14     7
   3   18.335  -38.219   -0.655   1  14     8
   4   20.715  -37.117   -0.179   1  14     9

>  <FUNCT_GROUPS_CONNECT> (1I80A01)
   1   2
   1   3
   3   4

>  <FINDSITE_POCKET> (1I80A01)
1

>  <FINDSITE_LIGAND_CLUSTER> (1I80A01)
52

$$$$

 FINDSITE201031013D

 19 20  0  0  0  0  0  0  0  0999 V2000
   22.5379  -40.3513    3.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9106  -41.3646    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9540  -42.0604    3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7255  -40.0229    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3153  -40.3683    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9876  -41.7082    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0296  -39.5661    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1312  -41.3547    4.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9978  -40.3383    2.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5496  -42.8943    1.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3009  -44.6565    3.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7279  -43.1588    3.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3884  -39.6868    0.9156 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8074  -41.2798    0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2026  -41.6427    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2488  -38.2230   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <MOLID> (1FXUA00)
1FXUA00

>  <SMILES_CANONICAL> (1FXUA00)
OCC(CO)NCCn1cnc2nc(N)[nH]c(=O)c12	

>  <FINGERPRINT> (1FXUA00)
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>  <OB_MW> (1FXUA00)
268.128

>  <OB_logP> (1FXUA00)
-1.3833

>  <OB_PSA> (1FXUA00)
142.08

>  <OB_MR> (1FXUA00)
68.1684

>  <OB_HBD> (1FXUA00)
5

>  <OB_HBA1> (1FXUA00)
7

>  <FUNCT_GROUPS> (1FXUA00)
   1   23.291  -41.078    3.401   5   0     1  11   5   2  12
   2   24.757  -42.496    2.673   6   0     5  15   4  13   3   2
   3   24.777  -41.498    0.701   2   6     3  17
   4   26.301  -44.657    3.054   1   7    14
   5   20.388  -39.687    0.916   1   7    16
   6   19.203  -41.643    2.191   1  14    18
   7   18.249  -38.223   -0.127   1  14    19

>  <FUNCT_GROUPS_CONNECT> (1FXUA00)
   1   2
   1   5
   2   3
   2   4
   5   6
   5   7

>  <FINDSITE_POCKET> (1FXUA00)
1

>  <FINDSITE_LIGAND_CLUSTER> (1FXUA00)
53

$$$$
