@<TRIPOS>MOLECULE
BindingDB_36591
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.2327   28.7770   18.1812  C     
2    C        17.4988   27.5057   19.0264  C     
3    C        17.0851   27.8163   20.4806  C     
4    C        15.5880   28.2342   20.6100  C     
5    C        14.8817   28.6706   19.2711  C     
6    C        15.7939   29.4107   18.2160  C     
7    O        17.7583   28.6869   16.8437  O     
8    O        13.6812   29.4456   19.5046  O     
9    C        18.4658   29.5519   17.7335  C     
10   C        15.8057   30.9761   18.3545  C     
11   C        16.3071   31.9045   17.2342  C     
12   C        16.6525   31.5832   15.7555  C     
13   C        18.0611   31.7186   15.4012  C     
14   C        18.8187   32.8395   15.3211  C     
15   C        20.1671   32.7301   14.7536  C     
16   C        18.3510   34.1799   15.6639  C     
17   C        12.5921   28.8124   20.2012  C     
18   O        14.9137   31.6484   17.4587  O     
19   C        15.7031   31.5998   19.7668  C     
20   O        15.4617   29.2362   21.6192  O     
21   H        16.8998   26.6781   18.6350  H     
22   H        18.5512   27.2017   19.0029  H     
23   H        17.2846   26.9409   21.1082  H     
24   H        17.7265   28.6251   20.8469  H     
25   H        15.0414   27.3660   20.9905  H     
26   H        14.5690   27.7409   18.7760  H     
27   H        15.3410   29.1912   17.2438  H     
28   H        18.3346   30.6236   17.5988  H     
29   H        19.4446   29.1783   18.0367  H     
30   H        16.5398   32.9251   17.5426  H     
31   H        16.3368   30.5604   15.5278  H     
32   H        16.0607   32.2331   15.1083  H     
33   H        18.4902   30.8737   15.0932  H     
34   H        20.7784   32.0818   15.3846  H     
35   H        20.6774   33.6925   14.6696  H     
36   H        20.1187   32.2988   13.7481  H     
37   H        17.4943   34.1844   16.3363  H     
38   H        18.0662   34.7038   14.7493  H     
39   H        19.1597   34.7426   16.1453  H     
40   H        12.8709   28.5305   21.2171  H     
41   H        12.2370   27.9300   19.6626  H     
42   H        11.7776   29.5310   20.2687  H     
43   H        14.6808   31.5222   20.1355  H     
44   H        15.9709   32.6567   19.7767  H     
45   H        16.3688   31.0731   20.4487  H     
46   H        15.8758   28.8605   22.4238  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1    9 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   20 1
     9    5    6 1
    10    5    8 1
    11    6   10 1
    12    7    9 1
    13    8   17 1
    14   10   11 1
    15   10   18 1
    16   10   19 1
    17   11   12 1
    18   11   18 1
    19   12   13 1
    20   13   14 2
    21   14   15 1
    22   14   16 1
    23    2   21 1
    24    2   22 1
    25    3   23 1
    26    3   24 1
    27    4   25 1
    28    5   26 1
    29    6   27 1
    30    9   28 1
    31    9   29 1
    32   11   30 1
    33   12   31 1
    34   12   32 1
    35   13   33 1
    36   15   34 1
    37   15   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   16   39 1
    42   17   40 1
    43   17   41 1
    44   17   42 1
    45   19   43 1
    46   19   44 1
    47   19   45 1
    48   20   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9322
  Crash		| -1.1820
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 1.173