@<TRIPOS>MOLECULE
BindingDB_50342006
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.1917    0.7266   12.8271  C     
2    C        36.9112   -0.0809   13.0255  C     
3    C        36.9648   -1.0888   11.8664  C     
4    O        38.3545   -1.4002   11.6833  O     
5    C        39.1656   -0.3203   12.1919  C     
6    N        36.1433   -2.2675   12.1113  N     
7    O        35.7159    0.6942   12.9615  O     
8    O        37.9593    1.8306   11.9536  O     
9    C        40.2515   -0.8886   13.1698  C     
10   N        41.6274   -1.0008   12.5704  N     
11   C        41.7914   -2.1487   11.6163  C     
12   C        43.1909   -2.1374   10.9465  C     
13   C        44.3406   -2.1162   11.9994  C     
14   C        44.1254   -0.9626   13.0138  C     
15   C        42.7026   -1.0135   13.6202  C     
16   C        45.6971   -2.0633   11.3941  C     
17   O        45.9393   -1.3453   10.2746  O     
18   O        46.7638   -2.4708   12.1182  O     
19   C        36.4884   -3.1479   13.1011  C     
20   C        35.7427   -4.2339   13.3800  C     
21   C        34.6304   -4.4600   12.6309  C     
22   N        34.2862   -3.6053   11.6746  N     
23   C        35.0083   -2.5187   11.4090  C     
24   O        34.5868   -1.8007   10.5202  O     
25   O        33.9535   -5.4635   12.7951  O     
26   H        38.5414    1.1267   13.7837  H     
27   H        36.9697   -0.5985   13.9872  H     
28   H        36.6513   -0.5646   10.9549  H     
29   H        39.6742    0.1626   11.3539  H     
30   H        35.3268    0.6418   13.8571  H     
31   H        38.7189    2.4405   12.0773  H     
32   H        40.3179   -0.2234   14.0331  H     
33   H        39.9365   -1.8626   13.5521  H     
34   H        41.7673   -0.1460   12.0269  H     
35   H        41.6428   -3.0980   12.1382  H     
36   H        41.0406   -2.0873   10.8263  H     
37   H        43.2970   -3.0233   10.3188  H     
38   H        43.2630   -1.2572   10.2987  H     
39   H        44.2917   -3.0613   12.5508  H     
40   H        44.8545   -1.0422   13.8256  H     
41   H        44.2710    0.0016   12.5213  H     
42   H        42.5992   -0.1413   14.2711  H     
43   H        42.6041   -1.9090   14.2416  H     
44   H        37.3086   -2.9951   13.6450  H     
45   H        36.0116   -4.8644   14.1007  H     
46   H        33.4964   -3.7862   11.1408  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    8 1
     4    2    3 1
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    4    5 1
     9    5    9 1
    10    6   19 1
    11    6   23 1
    12    9   10 1
    13   10   11 1
    14   10   15 1
    15   11   12 1
    16   12   13 1
    17   13   14 1
    18   13   16 1
    19   14   15 1
    20   16   17 1
    21   16   18 2
    22   19   20 2
    23   20   21 1
    24   21   22 1
    25   21   25 2
    26   22   23 1
    27   23   24 2
    28    1   26 1
    29    2   27 1
    30    3   28 1
    31    5   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   19   44 1
    47   20   45 1
    48   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8094
  Crash		| -0.5639
  Polar		| 5.6335
  FragIndex	| 1
  FragRMSD	| 0.174