@<TRIPOS>MOLECULE
BindingDB_16508
 51 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.3197   15.9294   -5.7036  C     
2    C        16.8154   15.2752   -4.3988  C     
3    O        14.9287   16.2376   -5.5921  O     
4    C        14.2632   17.1969   -6.2895  C     
5    O        14.9113   17.9574   -7.1984  O     
6    C        12.8310   17.3921   -6.0297  C     
7    C        11.9360   18.1074   -7.0293  C     
8    C        10.5204   17.8319   -7.0198  C     
9    O        10.1142   17.0487   -7.8724  O     
10   N         9.6954   18.3758   -6.1322  N     
11   C         8.2674   18.1422   -6.0466  C     
12   C         7.5250   18.9902   -6.9967  C     
13   O         7.6589   20.1962   -6.8177  O     
14   C         7.7434   18.2864   -4.5669  C     
15   C         8.6304   17.4913   -3.5675  C     
16   C         7.5280   19.7663   -4.0790  C     
17   C         6.0554   20.2248   -4.1464  C     
18   O        12.5140   18.7861   -5.9076  O     
19   C         5.5279   17.2016   -9.5429  C     
20   C         6.5525   17.2009   -8.3904  C     
21   C         5.9786   19.4723   -8.8518  C     
22   C         5.6260   18.6275  -10.0976  C     
23   N         6.7273   18.5703   -8.0003  N     
24   C         4.7626   20.0290   -8.2014  C     
25   O         3.9808   20.8885   -8.8869  O     
26   O         4.2223   19.4791   -7.0808  O     
27   H        16.8870   16.8460   -5.8874  H     
28   H        16.4851   15.2377   -6.5322  H     
29   H        16.6407   15.9502   -3.5548  H     
30   H        17.8872   15.0649   -4.4690  H     
31   H        16.2810   14.3355   -4.2171  H     
32   H        12.3647   16.8324   -5.2178  H     
33   H        12.3953   18.3861   -7.9794  H     
34   H        10.0971   18.9406   -5.4465  H     
35   H         8.1119   17.0895   -6.2930  H     
36   H         6.7703   17.7773   -4.5376  H     
37   H         8.7114   16.4423   -3.8722  H     
38   H         8.1901   17.5210   -2.5676  H     
39   H         9.6359   17.9172   -3.5162  H     
40   H         7.8630   19.8941   -3.0417  H     
41   H         8.1197   20.4449   -4.6979  H     
42   H         5.6347   20.0238   -5.1342  H     
43   H         5.9901   21.2984   -3.9506  H     
44   H         5.4599   19.6906   -3.3961  H     
45   H         5.7652   16.4557  -10.3034  H     
46   H         4.5217   17.0147   -9.1546  H     
47   H         6.1732   16.5980   -7.5614  H     
48   H         7.5060   16.7928   -8.7389  H     
49   H         6.6040   20.3100   -9.1790  H     
50   H         6.4432   18.6795  -10.8301  H     
51   H         4.6992   18.9356  -10.5947  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   23 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   19   22 1
    22   20   23 1
    23   21   22 1
    24   21   23 1
    25   21   24 1
    26   24   25 2
    27   24   26 1
    28    1   27 1
    29    1   28 1
    30    2   29 1
    31    2   30 1
    32    2   31 1
    33    6   32 1
    34    7   33 1
    35   10   34 1
    36   11   35 1
    37   14   36 1
    38   15   37 1
    39   15   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   19   45 1
    47   19   46 1
    48   20   47 1
    49   20   48 1
    50   21   49 1
    51   22   50 1
    52   22   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7724
  Crash		| -1.0912
  Polar		| 4.3127
  FragIndex	| 1
  FragRMSD	| 1.068