@<TRIPOS>MOLECULE
BindingDB_17054
 63 70 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.6900    9.4523   19.6960  C     
2    C         6.7597    9.5275   18.7329  C     
3    N         5.8382   10.0857   19.6488  N     
4    O         3.7893    9.8573   20.4103  O     
5    O         6.9840   10.4654   17.6866  O     
6    C         4.7280    8.3633   18.8709  C     
7    C         5.9994    8.3564   18.2764  C     
8    C         5.4750    6.2740   17.0870  C     
9    C         6.3608    7.3258   17.3774  C     
10   C         3.7874    7.3646   18.5131  C     
11   C         4.1682    6.3296   17.6346  C     
12   C         7.2924    5.8960   15.9161  C     
13   C         7.5073    7.0816   16.6379  C     
14   C         8.7070    7.8164   16.5250  C     
15   C         8.3348    5.4275   15.0774  C     
16   C         9.5484    6.1429   14.9731  C     
17   C         9.7359    7.3301   15.7002  C     
18   C         2.4448    7.1349   18.8265  C     
19   C         2.0555    5.9933   18.1119  C     
20   C         1.5125    7.8025   19.6519  C     
21   C         0.1937    7.3182   19.7435  C     
22   C        -0.1951    6.1739   19.0154  C     
23   C         0.7340    5.5077   18.1965  C     
24   N         3.1145    5.5136   17.4131  N     
25   N         6.0628    5.3880   16.2281  N     
26   C         2.5718    4.4513   15.1892  C     
27   O         4.4203    3.6707   16.6764  O     
28   C         5.4830    4.1104   15.7931  C     
29   C         6.5169    2.9346   15.9642  C     
30   C         3.1307    4.3047   16.6373  C     
31   C         4.9271    4.1173   14.3254  C     
32   C         3.6178    4.9532   14.1612  C     
33   O         5.9621    4.5686   13.4226  O     
34   C         6.0912    3.8613   12.1781  C     
35   N         3.7349    6.4318   14.2644  N     
36   C         4.9707    7.0751   13.7704  C     
37   H         7.6871    9.2521   19.2406  H     
38   H         6.0251   10.8912   20.1585  H     
39   H         7.0195   11.3333   18.1467  H     
40   H         8.8465    8.6792   17.0465  H     
41   H         8.2347    4.5847   14.5191  H     
42   H        10.3018    5.7839   14.3754  H     
43   H        10.6194    7.8413   15.6243  H     
44   H         1.7671    8.6226   20.1955  H     
45   H        -0.4873    7.7990   20.3418  H     
46   H        -1.1548    5.8288   19.0914  H     
47   H         0.4421    4.6800   17.6815  H     
48   H         2.2202    3.4675   14.8612  H     
49   H         1.6996    5.1157   15.1934  H     
50   H         7.0851    2.7474   15.0522  H     
51   H         6.0150    1.9939   16.2096  H     
52   H         7.2322    3.1389   16.7616  H     
53   H         2.4896    3.5817   17.1482  H     
54   H         4.6657    3.0720   14.0930  H     
55   H         3.2021    4.7459   13.1684  H     
56   H         6.5161    2.8695   12.3402  H     
57   H         6.7755    4.4171   11.5422  H     
58   H         5.1415    3.7619   11.6481  H     
59   H         2.9688    6.8282   13.7132  H     
60   H         3.5977    6.7198   15.2352  H     
61   H         5.8551    6.7557   14.3342  H     
62   H         4.8627    8.1631   13.8808  H     
63   H         5.1325    6.8357   12.7161  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    4 2
     3    1    6 1
     4    2    3 1
     5    2    5 1
     6    2    7 1
     7    6    7 2
     8    6   10 1
     9    7    9 1
    10    8    9 2
    11    8   11 1
    12    8   25 1
    13    9   13 1
    14   10   11 2
    15   10   18 1
    16   11   24 1
    17   12   13 2
    18   12   15 1
    19   12   25 1
    20   13   14 1
    21   14   17 2
    22   15   16 2
    23   16   17 1
    24   18   19 2
    25   18   20 1
    26   19   23 1
    27   19   24 1
    28   20   21 2
    29   21   22 1
    30   22   23 2
    31   24   30 1
    32   25   28 1
    33   26   30 1
    34   26   32 1
    35   27   28 1
    36   27   30 1
    37   28   29 1
    38   28   31 1
    39   31   32 1
    40   31   33 1
    41   32   35 1
    42   33   34 1
    43   35   36 1
    44    2   37 1
    45    3   38 1
    46    5   39 1
    47   14   40 1
    48   15   41 1
    49   16   42 1
    50   17   43 1
    51   20   44 1
    52   21   45 1
    53   22   46 1
    54   23   47 1
    55   26   48 1
    56   26   49 1
    57   29   50 1
    58   29   51 1
    59   29   52 1
    60   30   53 1
    61   31   54 1
    62   32   55 1
    63   34   56 1
    64   34   57 1
    65   34   58 1
    66   35   59 1
    67   35   60 1
    68   36   61 1
    69   36   62 1
    70   36   63 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6913
  Crash		| -2.6700
  Polar		| 3.4333
  FragIndex	| 1
  FragRMSD	| 0.297