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


@<TRIPOS>ATOM
1    C        34.3779  135.1005   35.4459  C     
2    C        34.9484  135.8947   34.4332  C     
3    C        35.6806  135.3105   33.3756  C     
4    C        35.7410  133.8953   33.3177  C     
5    C        35.1361  133.0957   34.3036  C     
6    C        34.4703  133.6920   35.3907  C     
7    N        36.2789  136.1509   32.4930  N     
8    C        37.2757  135.9042   31.6264  C     
9    C        38.2755  135.0245   31.8832  C     
10   C        39.2332  134.7325   30.9077  C     
11   C        38.2931  136.3994   29.5500  C     
12   C        37.0185  137.9255   28.8273  C     
13   N        39.2331  135.4420   29.7439  N     
14   N        37.3295  136.6130   30.4738  N     
15   N        36.5530  137.5599   30.0339  N     
16   N        38.1041  137.2031   28.5009  N     
17   S        33.7447  132.6886   36.6161  S     
18   O        32.8225  133.5001   37.6224  O     
19   O        32.8137  131.6488   35.8603  O     
20   N        40.0808  133.7041   31.1342  N     
21   C        40.9756  133.1076   30.1865  C     
22   C        40.2216  132.4145   29.0051  C     
23   C        39.4442  131.1521   29.4624  C     
24   C        40.3470  130.1377   30.2161  C     
25   C        41.1534  130.8119   31.3689  C     
26   C        41.9106  132.0863   30.8984  C     
27   N        41.2608  129.4538   29.2844  N     
28   C        35.0089  131.7826   37.5207  C     
29   H        33.9024  135.5552   36.2325  H     
30   H        34.8597  136.9157   34.5056  H     
31   H        36.1879  133.4274   32.5280  H     
32   H        35.1849  132.0738   34.2197  H     
33   H        35.9128  137.0526   32.4921  H     
34   H        38.3348  134.5690   32.7620  H     
35   H        36.6125  138.6516   28.2416  H     
36   H        40.0264  133.2775   32.0050  H     
37   H        41.6068  133.8947   29.7698  H     
38   H        39.5127  133.1055   28.5431  H     
39   H        40.9463  132.1389   28.2323  H     
40   H        38.6122  131.4535   30.1149  H     
41   H        39.0062  130.6697   28.5767  H     
42   H        39.7043  129.3608   30.6462  H     
43   H        40.4561  131.0801   32.1677  H     
44   H        41.8692  130.0945   31.7797  H     
45   H        42.7183  131.7880   30.2185  H     
46   H        42.3807  132.5578   31.7742  H     
47   H        40.7096  129.0210   28.5313  H     
48   H        41.7802  128.7284   29.7862  H     
49   H        41.9139  130.1260   28.8713  H     
50   H        35.6128  131.2052   36.8279  H     
51   H        34.5416  131.1059   38.2295  H     
52   H        35.6445  132.4805   38.0604  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	| 9.6109
  Crash		| -1.4600
  Polar		| 3.1635
  FragIndex	| 1
  FragRMSD	| 0.315