@<TRIPOS>MOLECULE
BindingDB_50148296
 43 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.8171   66.1439   76.4074  C     
2    N        13.4986   65.0962   75.8955  N     
3    O        11.4628   66.2369   76.3583  O     
4    O        13.5404   67.0512   77.1050  O     
5    O        15.0759   62.8839   75.3851  O     
6    C        10.6247   67.1927   77.0326  C     
7    C         9.1340   66.8622   76.7395  C     
8    C        13.9341   62.8167   75.8256  C     
9    C         8.7565   65.4582   77.0666  C     
10   C        12.9420   63.8323   75.5125  C     
11   C        10.9562   68.6590   76.6614  C     
12   C         8.5408   65.0494   78.4050  C     
13   C         8.5787   64.4962   76.0433  C     
14   C        12.4757   63.7274   74.0241  C     
15   C        11.0973   61.4925   74.5504  C     
16   C        11.2233   62.8319   73.7730  C     
17   C        11.7399   60.2511   73.8876  C     
18   C         8.1927   63.1749   76.3429  C     
19   C         8.1248   63.7365   78.7053  C     
20   C         7.9441   62.8003   77.6725  C     
21   H        14.4659   65.1217   76.0472  H     
22   H        10.7882   67.0773   78.1056  H     
23   H         8.4854   67.5188   77.3241  H     
24   H         8.9289   67.0694   75.6875  H     
25   H        13.7052   62.0566   76.4243  H     
26   H        12.0751   63.6569   76.1692  H     
27   H        11.9563   68.9222   77.0291  H     
28   H        10.2373   69.3487   77.1170  H     
29   H        10.9372   68.7998   75.5865  H     
30   H         8.6699   65.7134   79.1756  H     
31   H         8.7267   64.7507   75.0660  H     
32   H        12.2178   64.7340   73.6749  H     
33   H        13.2809   63.3790   73.3743  H     
34   H        11.5192   61.6191   75.5464  H     
35   H        10.0305   61.2746   74.6787  H     
36   H        10.3480   63.4350   74.0160  H     
37   H        11.1621   62.6102   72.6955  H     
38   H        11.2167   59.9898   72.9627  H     
39   H        11.6728   59.3990   74.5710  H     
40   H        12.7946   60.4287   73.6608  H     
41   H         8.0757   62.4896   75.5914  H     
42   H         7.9464   63.4627   79.6779  H     
43   H         7.6435   61.8463   77.8907  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 1
     3    1    4 2
     4    2   10 1
     5    3    6 1
     6    5    8 2
     7    6    7 1
     8    6   11 1
     9    7    9 1
    10    8   10 1
    11    9   12 2
    12    9   13 1
    13   10   14 1
    14   12   19 1
    15   13   18 2
    16   14   16 1
    17   15   16 1
    18   15   17 1
    19   18   20 1
    20   19   20 2
    21    2   21 1
    22    6   22 1
    23    7   23 1
    24    7   24 1
    25    8   25 1
    26   10   26 1
    27   11   27 1
    28   11   28 1
    29   11   29 1
    30   12   30 1
    31   13   31 1
    32   14   32 1
    33   14   33 1
    34   15   34 1
    35   15   35 1
    36   16   36 1
    37   16   37 1
    38   17   38 1
    39   17   39 1
    40   17   40 1
    41   18   41 1
    42   19   42 1
    43   20   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.9235
  Crash		| -0.5399
  Polar		| 0.2298
  FragIndex	| 1
  FragRMSD	| 1.011