@<TRIPOS>MOLECULE
BindingDB_25799
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        50.2994   48.7203   35.9319  C     
2    C        52.7007   47.9432   34.6896  C     
3    C        52.1642   49.2226   34.4517  C     
4    C        50.9632   49.6331   35.0805  C     
5    O        50.2617   51.1699   33.6636  O     
6    C        50.4264   50.8994   34.8457  C     
7    C        49.5828   51.9967   38.1875  C     
8    C        50.6798   51.7615   37.1264  C     
9    C        49.3100   52.9909   35.4859  C     
10   C        48.3134   53.3640   36.6263  C     
11   N        50.0975   51.8006   35.7940  N     
12   N        48.9342   53.3334   37.9989  N     
13   C        49.7335   54.5896   38.3408  C     
14   C        48.8613   55.6529   38.9459  C     
15   C        47.2255   57.6960   40.0625  C     
16   C        47.0791   56.3647   40.4874  C     
17   C        47.8950   55.3559   39.9411  C     
18   C        49.0035   57.0053   38.5465  C     
19   C        48.1898   58.0166   39.0908  C     
20   C        50.9813   54.4552   39.1748  C     
21   C        52.1793   55.1131   38.7959  C     
22   C        53.3691   54.9481   39.5238  C     
23   C        53.3831   54.1437   40.6758  C     
24   C        52.2006   53.5204   41.0986  C     
25   C        51.0190   53.6781   40.3548  C     
26   C        50.8366   47.4422   36.1677  C     
27   F        46.4802   58.6311   40.5814  F     
28   F        54.4844   53.9715   41.3515  F     
29   C        52.0378   47.0540   35.5516  C     
30   H        49.4182   48.9770   36.3843  H     
31   H        53.5711   47.6600   34.2337  H     
32   H        52.6661   49.8576   33.8277  H     
33   H        48.8272   51.2103   38.0808  H     
34   H        49.9732   51.8833   39.1968  H     
35   H        51.4339   52.5486   37.1964  H     
36   H        51.1934   50.8326   37.3696  H     
37   H        48.7211   52.8696   34.5711  H     
38   H        49.9888   53.8278   35.3141  H     
39   H        47.8787   54.3464   36.4191  H     
40   H        47.4847   52.6484   36.6061  H     
41   H        48.1471   53.3146   38.6472  H     
42   H        50.0708   54.9828   37.3761  H     
43   H        46.3835   56.1278   41.1989  H     
44   H        47.7709   54.3994   40.2797  H     
45   H        49.7107   57.2671   37.8554  H     
46   H        48.3071   58.9833   38.7820  H     
47   H        52.1920   55.7237   37.9858  H     
48   H        54.2198   55.4081   39.2101  H     
49   H        52.2186   52.9194   41.9228  H     
50   H        50.1861   53.1884   40.6557  H     
51   H        50.3491   46.7973   36.7860  H     
52   H        52.4255   46.1232   35.7237  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   26 2
     3    2    3 1
     4    2   29 2
     5    3    4 2
     6    4    6 1
     7    5    6 2
     8    6   11 1
     9    7    8 1
    10    7   12 1
    11    8   11 1
    12    9   10 1
    13    9   11 1
    14   10   12 1
    15   12   13 1
    16   13   14 1
    17   13   20 1
    18   14   17 2
    19   14   18 1
    20   15   16 2
    21   15   19 1
    22   15   27 1
    23   16   17 1
    24   18   19 2
    25   20   21 2
    26   20   25 1
    27   21   22 1
    28   22   23 2
    29   23   24 1
    30   23   28 1
    31   24   25 2
    32   26   29 1
    33    1   30 1
    34    2   31 1
    35    3   32 1
    36    7   33 1
    37    7   34 1
    38    8   35 1
    39    8   36 1
    40    9   37 1
    41    9   38 1
    42   10   39 1
    43   10   40 1
    44   12   41 1
    45   13   42 1
    46   16   43 1
    47   17   44 1
    48   18   45 1
    49   19   46 1
    50   21   47 1
    51   22   48 1
    52   24   49 1
    53   25   50 1
    54   26   51 1
    55   29   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.8949
  Crash		| -3.1358
  Polar		| 0.8187
  FragIndex	| 1
  FragRMSD	| 0.690