@<TRIPOS>MOLECULE
BindingDB_50101968
 52 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.3732   49.7624   -3.2099  C     
2    C        13.4766   49.4373   -2.5071  C     
3    O        12.4653   49.4861   -4.5207  O     
4    C        14.3553   48.8858   -3.3993  C     
5    C        13.6923   48.9208   -4.6214  C     
6    C        11.2006   50.3366   -2.7476  C     
7    C        15.6649   48.3574   -3.3189  C     
8    O        10.9829   50.5579   -1.4304  O     
9    C        15.2661   45.4189    2.3002  C     
10   C        13.6673   49.6485   -1.0786  C     
11   N        16.5908   46.1278    2.1938  N     
12   O        10.2648   50.6898   -3.6661  O     
13   C        14.2834   48.4405   -5.7999  C     
14   O        16.3614   48.4346   -2.1497  O     
15   C        16.7979   47.4769    0.0364  C     
16   C        15.5745   47.8875   -5.7260  C     
17   C        16.2661   47.8530   -4.4958  C     
18   C        17.3008   46.2746    0.8890  C     
19   C        16.6841   47.1943   -1.4862  C     
20   C        14.2259   45.7404    1.1748  C     
21   C        15.5158   43.8813    2.3117  C     
22   C        14.6635   45.8581    3.6715  C     
23   C         8.9663   51.2939   -3.6047  C     
24   C         8.3548   51.5823   -2.2211  C     
25   H        13.5388   50.7046   -0.8406  H     
26   H        14.6473   49.3669   -0.7337  H     
27   H        12.9439   49.0647   -0.5109  H     
28   H        16.4942   47.0617    2.5933  H     
29   H        17.2308   45.6044    2.7900  H     
30   H        13.7744   48.4823   -6.6865  H     
31   H        15.8102   47.7889    0.3969  H     
32   H        17.4757   48.3333    0.1826  H     
33   H        16.0211   47.5216   -6.5732  H     
34   H        17.2076   47.4608   -4.4639  H     
35   H        18.3584   46.4462    1.1233  H     
36   H        17.2674   45.3330    0.3344  H     
37   H        15.9145   46.4271   -1.6440  H     
38   H        17.6428   46.8260   -1.8641  H     
39   H        13.9670   46.7955    1.1676  H     
40   H        13.2909   45.1823    1.3218  H     
41   H        14.6128   45.4617    0.1864  H     
42   H        16.0491   43.5704    1.4044  H     
43   H        14.5714   43.3281    2.3641  H     
44   H        16.1217   43.5935    3.1793  H     
45   H        15.3427   45.6056    4.4917  H     
46   H        13.7102   45.3672    3.8595  H     
47   H        14.4978   46.9358    3.6876  H     
48   H         9.0399   52.2342   -4.1557  H     
49   H         8.2901   50.6310   -4.1466  H     
50   H         8.2722   50.6647   -1.6399  H     
51   H         7.3606   52.0102   -2.3365  H     
52   H         8.9765   52.2981   -1.6782  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    6 1
     4    2    4 1
     5    2   10 1
     6    3    5 1
     7    4    5 1
     8    4    7 2
     9    5   13 2
    10    6    8 2
    11    6   12 1
    12    7   14 1
    13    7   17 1
    14    9   11 1
    15    9   20 1
    16    9   21 1
    17    9   22 1
    18   11   18 1
    19   12   23 1
    20   13   16 1
    21   14   19 1
    22   15   18 1
    23   15   19 1
    24   16   17 2
    25   23   24 1
    26   10   25 1
    27   10   26 1
    28   10   27 1
    29   11   28 1
    30   11   29 1
    31   13   30 1
    32   15   31 1
    33   15   32 1
    34   16   33 1
    35   17   34 1
    36   18   35 1
    37   18   36 1
    38   19   37 1
    39   19   38 1
    40   20   39 1
    41   20   40 1
    42   20   41 1
    43   21   42 1
    44   21   43 1
    45   21   44 1
    46   22   45 1
    47   22   46 1
    48   22   47 1
    49   23   48 1
    50   23   49 1
    51   24   50 1
    52   24   51 1
    53   24   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.0090
  Crash		| -1.1941
  Polar		| 3.1981
  FragIndex	| 1
  FragRMSD	| 0.267