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


@<TRIPOS>ATOM
1    C        14.4387   19.7408   -5.1073  C     
2    C        15.6880   20.1574   -5.9028  C     
3    O        13.3982   19.0772   -5.8414  O     
4    C        13.3367   18.4498   -7.0449  C     
5    O        14.4278   18.2790   -7.8318  O     
6    C        12.0335   17.9676   -7.5358  C     
7    C        10.8096   18.6569   -6.9471  C     
8    C         9.5368   18.6528   -7.6142  C     
9    O         9.4808   19.0318   -8.7729  O     
10   N         8.4513   18.3156   -6.9311  N     
11   C         7.1627   18.0177   -7.5052  C     
12   C         6.6489   19.0751   -8.3921  C     
13   O         6.7690   20.2272   -7.9816  O     
14   C         6.1145   17.6068   -6.4003  C     
15   C         6.4997   16.2642   -5.7042  C     
16   C         5.7998   18.7449   -5.3639  C     
17   C         4.4834   19.5222   -5.5874  C     
18   O        11.1825   17.3142   -6.5934  O     
19   C         4.8781   17.7854  -11.3676  C     
20   C         5.8759   17.6025  -10.2115  C     
21   C         5.1627   19.8830  -10.1741  C     
22   C         4.8353   19.3014  -11.5659  C     
23   N         5.9423   18.8579   -9.5191  N     
24   C         3.9450   20.1862   -9.3783  C     
25   O         3.5830   21.4612   -9.1242  O     
26   O         3.1855   19.1991   -8.8537  O     
27   H        14.7341   19.0925   -4.2843  H     
28   H        13.9954   20.6420   -4.6807  H     
29   H        16.2194   19.2763   -6.2601  H     
30   H        16.3641   20.7294   -5.2655  H     
31   H        15.4045   20.7726   -6.7556  H     
32   H        11.9321   17.6420   -8.5743  H     
33   H        10.9237   19.3123   -6.0844  H     
34   H         8.5664   18.1332   -5.9856  H     
35   H         7.3333   17.1181   -8.1009  H     
36   H         5.1739   17.4035   -6.9275  H     
37   H         6.8495   15.5296   -6.4410  H     
38   H         5.6382   15.8344   -5.1886  H     
39   H         7.2980   16.4201   -4.9702  H     
40   H         5.8000   18.3231   -4.3481  H     
41   H         6.6027   19.4898   -5.4137  H     
42   H         4.3421   19.7354   -6.6565  H     
43   H         4.5251   20.4762   -5.0475  H     
44   H         3.6322   18.9467   -5.2150  H     
45   H         5.2020   17.2691  -12.2740  H     
46   H         3.8880   17.4237  -11.0778  H     
47   H         5.5319   16.7938   -9.5622  H     
48   H         6.8676   17.3558  -10.6096  H     
49   H         5.7501   20.7988  -10.3130  H     
50   H         5.6195   19.5938  -12.2700  H     
51   H         3.8713   19.6298  -11.9637  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	| 5.9313
  Crash		| -1.8489
  Polar		| 3.6748
  FragIndex	| 1
  FragRMSD	| 0.382