@<TRIPOS>MOLECULE
BindingDB_50415833
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.1914   15.0225   16.7262  C     
2    C        -0.8052   15.9405   17.5631  C     
3    O        -0.2849   16.2080   18.6404  O     
4    N        -1.9550   16.5022   17.2191  N     
5    C        -2.8110   17.3564   18.0040  C     
6    C        -2.6328   18.8109   17.4718  C     
7    C        -4.2214   16.9005   17.8817  C     
8    O        -4.9632   16.6686   18.9990  O     
9    O        -4.8434   16.9212   16.6791  O     
10   C        -3.8382   19.8106   17.6088  C     
11   C        -4.6789   19.9781   16.3987  C     
12   O        -5.9104   20.5185   16.5032  O     
13   O        -4.2770   19.6892   15.1439  O     
14   N        -1.8188    7.6415   17.8483  N     
15   C        -1.1879    6.9981   18.8653  C     
16   N         0.0925    7.3292   19.1626  N     
17   C        -1.2317    8.6018   17.1353  C     
18   O        -1.8836    9.1231   16.2405  O     
19   C         0.0834    8.9876   17.4174  C     
20   C         0.7483    8.3062   18.4749  C     
21   C         2.0645    8.6508   18.8229  C     
22   C         2.7348    9.6701   18.1214  C     
23   C         2.1067   10.3544   17.0488  C     
24   C         0.7738   10.0001   16.7170  C     
25   C         2.8834   11.4174   16.3516  C     
26   N         2.2043   12.1598   15.3059  N     
27   C        -1.8788    5.9410   19.6214  C     
28   C         1.2928   13.1507   15.6235  C     
29   S         1.2747   14.1673   17.0217  S     
30   C        -0.6533   14.5275   15.4943  C     
31   C         0.1336   13.5204   14.9179  C     
32   C         2.3870   11.6813   13.9372  C     
33   C         3.8497   11.7604   13.4301  C     
34   H        -2.2720   16.2914   16.3244  H     
35   H        -2.4809   17.3306   19.0441  H     
36   H        -1.7691   19.2661   17.9778  H     
37   H        -2.3411   18.7023   16.4292  H     
38   H        -4.5098   19.5209   18.4133  H     
39   H        -3.4741   20.8065   17.9040  H     
40   H        -2.7380    7.4191   17.6490  H     
41   H         2.5460    8.1587   19.5815  H     
42   H         3.6966    9.8969   18.3892  H     
43   H         0.2950   10.4721   15.9520  H     
44   H         3.2833   12.0955   17.1059  H     
45   H         3.7575   10.9256   15.9294  H     
46   H        -2.7789    6.3458   20.0864  H     
47   H        -1.2351    5.5324   20.4044  H     
48   H        -2.1593    5.1321   18.9454  H     
49   H        -1.5194   14.8466   15.0559  H     
50   H        -0.1239   13.1090   14.0225  H     
51   H         2.0736   10.6411   13.8519  H     
52   H         1.7576   12.2171   13.2253  H     
53   H         4.2090   12.7912   13.4248  H     
54   H         3.8962   11.3722   12.4099  H     
55   H         4.5176   11.1544   14.0455  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   29 1
     3    1   30 2
     4    2    3 2
     5    2    4 am
     6    4    5 1
     7    5    6 1
     8    5    7 1
     9    6   10 1
    10    7    8 1
    11    7    9 2
    12   10   11 1
    13   11   12 1
    14   11   13 2
    15   14   15 1
    16   14   17 1
    17   15   16 2
    18   15   27 1
    19   16   20 1
    20   17   18 2
    21   17   19 1
    22   19   20 2
    23   19   24 1
    24   20   21 1
    25   21   22 2
    26   22   23 1
    27   23   24 2
    28   23   25 1
    29   25   26 1
    30   26   28 1
    31   26   32 1
    32   28   29 1
    33   28   31 2
    34   30   31 1
    35   32   33 1
    36    4   34 1
    37    5   35 1
    38    6   36 1
    39    6   37 1
    40   10   38 1
    41   10   39 1
    42   14   40 1
    43   21   41 1
    44   22   42 1
    45   24   43 1
    46   25   44 1
    47   25   45 1
    48   27   46 1
    49   27   47 1
    50   27   48 1
    51   30   49 1
    52   31   50 1
    53   32   51 1
    54   32   52 1
    55   33   53 1
    56   33   54 1
    57   33   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.8069
  Crash		| -1.4570
  Polar		| 6.4592
  FragIndex	| 1
  FragRMSD	| 0.968