@<TRIPOS>MOLECULE
BindingDB_11454
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         8.1908  -10.3688    9.1588  C     
2    C         9.3676  -10.3137   10.0364  C     
3    C         9.8069  -11.5624   10.6262  C     
4    C         9.1300  -12.7646   10.3302  C     
5    C         8.0824  -12.7886    9.3740  C     
6    C         7.6344  -11.6153    8.7570  C     
7    N        10.9330  -11.5403   11.3897  N     
8    C        11.8015  -10.4376   11.4193  C     
9    C        12.7659  -10.3305   10.5124  C     
10   C        13.2504   -9.0260   10.6477  C     
11   C        13.1443   -9.2790   13.0051  C     
12   C        12.5372  -10.0954   14.8702  C     
13   N        13.6137   -8.5942   11.9313  N     
14   N        12.1962  -10.2049   12.7710  N     
15   N        11.8253  -10.7167   13.9184  N     
16   N        13.3609   -9.1848   14.3335  N     
17   S         6.5280  -11.6616    7.4271  S     
18   O         7.0226  -12.8137    6.4442  O     
19   O         5.0502  -12.0448    7.8976  O     
20   N        14.0192   -8.3932    9.7285  N     
21   C        14.2439   -8.7921    8.3795  C     
22   C        15.0797   -7.8218    7.4518  C     
23   C        14.0894   -6.5913    7.0634  C     
24   C        12.7938   -7.2994    6.4816  C     
25   C        11.7570   -8.3171    7.3126  C     
26   C        12.8916   -9.3032    7.7562  C     
27   N        13.2401   -7.9358    5.0708  N     
28   C         6.5192  -10.1147    6.4919  C     
29   H         7.8811   -9.4721    8.7444  H     
30   H         9.9011   -9.4080   10.2403  H     
31   H         9.4356  -13.5979   10.8078  H     
32   H         7.6866  -13.6893    9.1228  H     
33   H        11.1007  -12.4000   11.8581  H     
34   H        13.6697  -11.0280   10.6040  H     
35   H        12.4050  -10.2473   15.8575  H     
36   H        14.5787   -7.6470   10.0265  H     
37   H        14.8525   -9.6837    8.5084  H     
38   H        15.9457   -7.4761    8.0251  H     
39   H        15.5140   -8.3987    6.5883  H     
40   H        13.3961   -6.0838    7.8119  H     
41   H        14.8083   -6.0112    6.2559  H     
42   H        12.3388   -6.4967    5.8896  H     
43   H        10.7356   -8.5501    8.1961  H     
44   H        11.5133   -8.8469    6.4333  H     
45   H        13.2249   -9.9160    6.8794  H     
46   H        12.4515  -10.0949    8.4189  H     
47   H        13.8022   -7.3088    4.4447  H     
48   H        12.3997   -8.1410    4.4913  H     
49   H        13.7754   -8.8091    5.0886  H     
50   H         5.9988   -9.3329    7.0523  H     
51   H         6.0115  -10.2599    5.5395  H     
52   H         7.5412   -9.7799    6.2886  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    6   17 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   20 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 2
    22   17   19 2
    23   17   28 1
    24   21   20 1
    25   21   22 1
    26   21   26 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   24   27 1
    31   25   26 1
    32    1   29 1
    33    2   30 1
    34    4   31 1
    35    5   32 1
    36    7   33 1
    37    9   34 1
    38   12   35 1
    39   20   36 1
    40   21   37 1
    41   22   38 1
    42   22   39 1
    43   23   40 1
    44   23   41 1
    45   24   42 1
    46   25   43 1
    47   25   44 1
    48   26   45 1
    49   26   46 1
    50   27   47 1
    51   27   48 1
    52   27   49 1
    53   28   50 1
    54   28   51 1
    55   28   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1793
  Crash		| -2.0133
  Polar		| 2.3099
  FragIndex	| 1
  FragRMSD	| 0.929