@<TRIPOS>MOLECULE
BindingDB_17140
 45 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.7042    9.7689   19.4078  C     
2    C         7.6230    9.2974   18.5456  C     
3    N         6.9697   10.1126   19.3348  N     
4    O         8.8112    9.4419   18.3091  O     
5    O         4.8958   10.3983   20.0646  O     
6    C         5.4990    8.6715   18.6228  C     
7    C         6.7532    8.3589   18.0618  C     
8    C         6.8879    7.2500   17.1899  C     
9    C         5.7542    6.4815   16.8871  C     
10   C         7.9436    6.6566   16.4852  C     
11   C         7.4045    5.5704   15.7782  C     
12   C         8.2327    4.7478   14.9838  C     
13   C         9.6099    5.0298   14.8986  C     
14   C        10.1521    6.1234   15.6026  C     
15   C         9.3229    6.9381   16.3985  C     
16   C         4.4997    6.7981   17.4506  C     
17   C         4.3579    7.8903   18.3190  C     
18   N         3.3136    6.1744   17.2753  N     
19   N         6.0702    5.4871   16.0246  N     
20   C         3.1194    4.9862   16.4815  C     
21   C         3.6210    3.7145   17.1865  C     
22   C         4.9076    3.3264   16.4334  C     
23   C         5.1485    4.5149   15.4835  C     
24   O         3.8466    5.0669   15.2475  O     
25   C         3.0025    7.9109   18.6812  C     
26   C         2.3881    6.8346   18.0201  C     
27   C         1.0127    6.5720   18.2008  C     
28   C         2.2428    8.7506   19.5233  C     
29   C         0.8686    8.4974   19.6982  C     
30   C         0.2570    7.4106   19.0425  C     
31   H         7.3556   10.8827   19.7780  H     
32   H         7.8528    3.9449   14.4806  H     
33   H        10.2194    4.4359   14.3323  H     
34   H        11.1539    6.3190   15.5416  H     
35   H         9.7397    7.7098   16.9090  H     
36   H         2.0634    4.8695   16.2146  H     
37   H         3.8229    3.8869   18.2487  H     
38   H         2.8678    2.9303   17.0901  H     
39   H         5.7447    3.1689   17.1169  H     
40   H         4.7490    2.4107   15.8559  H     
41   H         5.5084    4.1529   14.5155  H     
42   H         0.5577    5.7870   17.7315  H     
43   H         2.6587    9.5370   20.0152  H     
44   H         0.3123    9.1054   20.3050  H     
45   H        -0.7419    7.2345   19.1722  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    5 2
     3    1    6 1
     4    2    3 1
     5    2    4 2
     6    2    7 1
     7    6    7 1
     8    6   17 2
     9    7    8 2
    10    8    9 1
    11    8   10 1
    12    9   16 2
    13    9   19 1
    14   10   11 2
    15   10   15 1
    16   11   12 1
    17   11   19 1
    18   12   13 2
    19   13   14 1
    20   14   15 2
    21   16   17 1
    22   16   18 1
    23   17   25 1
    24   18   20 1
    25   18   26 1
    26   19   23 1
    27   20   21 1
    28   20   24 1
    29   21   22 1
    30   22   23 1
    31   23   24 1
    32   25   26 2
    33   25   28 1
    34   26   27 1
    35   27   30 2
    36   28   29 2
    37   29   30 1
    38    3   31 1
    39   12   32 1
    40   13   33 1
    41   14   34 1
    42   15   35 1
    43   20   36 1
    44   21   37 1
    45   21   38 1
    46   22   39 1
    47   22   40 1
    48   23   41 1
    49   27   42 1
    50   28   43 1
    51   29   44 1
    52   30   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5821
  Crash		| -0.7523
  Polar		| 2.1640
  FragIndex	| 1
  FragRMSD	| 0.652