@<TRIPOS>MOLECULE
BindingDB_50267384
 53 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        32.2951   24.0021   15.2799  C     
2    C        31.7986   24.1643   13.7959  C     
3    C        30.8655   21.9465   16.0828  C     
4    O        31.6219   23.0765   16.1617  O     
5    C        34.6836   31.5706   17.4205  C     
6    C        34.1632   32.4737   16.4792  C     
7    C        33.5756   31.9781   15.3023  C     
8    C        34.6045   30.1851   17.1823  C     
9    C        33.9754   29.6602   16.0226  C     
10   C        33.4939   30.5888   15.0499  C     
11   C        32.8632   30.1638   13.7674  C     
12   C        32.8878   28.6411   13.4820  C     
13   C        33.8670   28.1695   15.7820  C     
14   C        32.6792   27.8356   14.7949  C     
15   C        33.5743   25.7511   16.7991  C     
16   C        33.7882   27.2733   17.0704  C     
17   C        32.3573   25.4645   15.8587  C     
18   C        32.6012   26.2931   14.5535  C     
19   C        31.5829   25.6873   13.5603  C     
20   C        31.0154   25.7922   16.6218  C     
21   O        34.2310   33.8145   16.6724  O     
22   O        30.4183   21.4830   17.2730  O     
23   C        30.5916   23.3115   13.3204  C     
24   C        30.8480   21.7917   13.4810  C     
25   C        30.3881   21.2534   14.8587  C     
26   H        33.3248   23.6235   15.2313  H     
27   H        32.6369   23.8814   13.1397  H     
28   H        35.1284   31.9179   18.2735  H     
29   H        33.2032   32.6480   14.6216  H     
30   H        35.0146   29.5664   17.8793  H     
31   H        31.8225   30.5057   13.7806  H     
32   H        33.3654   30.6726   12.9389  H     
33   H        32.0974   28.4137   12.7639  H     
34   H        33.8442   28.3724   13.0204  H     
35   H        34.8030   27.8946   15.2812  H     
36   H        31.7372   28.1699   15.2359  H     
37   H        34.4907   25.3578   16.3470  H     
38   H        33.4333   25.2292   17.7481  H     
39   H        34.7283   27.3437   17.6221  H     
40   H        32.9923   27.6422   17.7230  H     
41   H        33.5897   26.0310   14.1452  H     
42   H        31.8083   25.9615   12.5179  H     
43   H        30.5611   26.0079   13.8172  H     
44   H        30.1350   25.5359   16.0344  H     
45   H        30.9285   26.8421   16.8868  H     
46   H        30.9583   25.2265   17.5513  H     
47   H        33.8602   33.9789   17.5644  H     
48   H        29.6753   23.6090   13.8441  H     
49   H        30.4354   23.5071   12.2559  H     
50   H        30.2771   21.2580   12.7114  H     
51   H        31.9077   21.5530   13.3223  H     
52   H        30.6882   20.1996   14.9238  H     
53   H        29.2952   21.3004   14.8750  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   17 1
     4    2   19 1
     5    2   23 1
     6    3    4 1
     7    3   22 2
     8    3   25 1
     9    5    6 2
    10    5    8 1
    11    6    7 1
    12    6   21 1
    13    7   10 2
    14    8    9 2
    15    9   10 1
    16    9   13 1
    17   10   11 1
    18   11   12 1
    19   12   14 1
    20   13   14 1
    21   13   16 1
    22   14   18 1
    23   15   16 1
    24   15   17 1
    25   17   18 1
    26   17   20 1
    27   18   19 1
    28   23   24 1
    29   24   25 1
    30    1   26 1
    31    2   27 1
    32    5   28 1
    33    7   29 1
    34    8   30 1
    35   11   31 1
    36   11   32 1
    37   12   33 1
    38   12   34 1
    39   13   35 1
    40   14   36 1
    41   15   37 1
    42   15   38 1
    43   16   39 1
    44   16   40 1
    45   18   41 1
    46   19   42 1
    47   19   43 1
    48   20   44 1
    49   20   45 1
    50   20   46 1
    51   21   47 1
    52   23   48 1
    53   23   49 1
    54   24   50 1
    55   24   51 1
    56   25   52 1
    57   25   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0994
  Crash		| -1.6074
  Polar		| 0.9136
  FragIndex	| 1
  FragRMSD	| 0.727