@<TRIPOS>MOLECULE
BindingDB_36596
 47 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4987   28.3662   19.0722  C     
2    C        16.1323   27.4626   20.1622  C     
3    C        17.5050   27.9782   20.6155  C     
4    C        18.4428   28.1614   19.4088  C     
5    C        17.9242   29.2577   18.4205  C     
6    C        16.3698   29.2281   18.0739  C     
7    O        14.2719   28.9217   19.5674  O     
8    O        18.6871   29.1465   17.1751  O     
9    C        15.8113   30.7105   17.9202  C     
10   C        16.1045   31.7679   16.8455  C     
11   C        17.4173   31.8126   16.0347  C     
12   C        18.0166   33.1353   16.0596  C     
13   C        19.1734   33.4804   15.4505  C     
14   C        19.6594   34.8437   15.6304  C     
15   C        19.9043   32.5552   14.5962  C     
16   C        20.1216   29.0450   17.2191  C     
17   O        15.0979   30.7838   16.6644  O     
18   C        15.2109   31.4643   19.1629  C     
19   O        18.6299   26.9323   18.6908  O     
20   C        14.1094   27.8613   18.6240  C     
21   O        16.2790   28.4946   16.8405  O     
22   H        15.4791   27.3702   21.0301  H     
23   H        16.2469   26.4606   19.7380  H     
24   H        17.3670   28.9276   21.1482  H     
25   H        17.9443   27.2596   21.3251  H     
26   H        19.4154   28.4605   19.8138  H     
27   H        18.1444   30.2196   18.8901  H     
28   H        15.5876   32.7286   16.9201  H     
29   H        18.1285   31.1293   16.4777  H     
30   H        17.1940   31.5127   15.0073  H     
31   H        17.5460   33.8390   16.5896  H     
32   H        18.8976   35.5596   15.3045  H     
33   H        20.5754   35.0530   15.0633  H     
34   H        19.8806   35.0120   16.6902  H     
35   H        20.0290   31.5902   15.0753  H     
36   H        20.9006   32.9100   14.3397  H     
37   H        19.3519   32.4119   13.6712  H     
38   H        20.5302   28.9892   18.2252  H     
39   H        20.5429   29.9064   16.6965  H     
40   H        20.3994   28.1511   16.6617  H     
41   H        15.5366   32.5093   19.2242  H     
42   H        15.5312   30.9798   20.0890  H     
43   H        14.1211   31.4601   19.1066  H     
44   H        18.9361   26.2460   19.3400  H     
45   H        13.7489   28.1663   17.6518  H     
46   H        13.7490   26.9346   19.0572  H     
47   H        15.4258   28.7159   16.4080  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   20 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   19 1
     9    5    6 1
    10    5    8 1
    11    6    9 1
    12    6   21 1
    13    7   20 1
    14    8   16 1
    15    9   10 1
    16    9   17 1
    17    9   18 1
    18   10   11 1
    19   10   17 1
    20   11   12 1
    21   12   13 2
    22   13   14 1
    23   13   15 1
    24    2   22 1
    25    2   23 1
    26    3   24 1
    27    3   25 1
    28    4   26 1
    29    5   27 1
    30   10   28 1
    31   11   29 1
    32   11   30 1
    33   12   31 1
    34   14   32 1
    35   14   33 1
    36   14   34 1
    37   15   35 1
    38   15   36 1
    39   15   37 1
    40   16   38 1
    41   16   39 1
    42   16   40 1
    43   18   41 1
    44   18   42 1
    45   18   43 1
    46   19   44 1
    47   20   45 1
    48   20   46 1
    49   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9993
  Crash		| -1.7730
  Polar		| 0.8297
  FragIndex	| 1
  FragRMSD	| 1.382