@<TRIPOS>MOLECULE
BindingDB_50292718
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7874    4.3678   22.8003  C     
2    C        36.5467    3.3289   23.2087  C     
3    N        36.1700    2.5332   24.2516  N     
4    C        35.0119    2.8093   24.8830  C     
5    N        34.2579    3.8298   24.4743  N     
6    C        34.6211    4.6088   23.4551  C     
7    O        33.8986    5.5429   23.1381  O     
8    O        34.5871    2.1845   25.8417  O     
9    C        37.0551    1.4445   24.6470  C     
10   O        38.3297    1.9791   25.0686  O     
11   C        39.3946    1.0378   24.7767  C     
12   C        38.7755   -0.1101   23.9122  C     
13   C        37.3693    0.4122   23.5341  C     
14   O        36.3834   -0.6237   23.4561  O     
15   O        38.6683   -1.3105   24.6856  O     
16   C        40.5744    1.8156   24.1095  C     
17   N        41.9743    1.4454   24.4904  N     
18   C        42.3761    1.6949   25.8915  C     
19   C        43.7347    1.0048   26.0435  C     
20   C        43.7423   -0.1237   24.9884  C     
21   C        42.4305    0.0634   24.1844  C     
22   H        36.0777    4.9456   22.0410  H     
23   H        37.4095    3.1782   22.7303  H     
24   H        33.4146    4.0142   24.9183  H     
25   H        36.6630    0.8892   25.5238  H     
26   H        39.7346    0.6412   25.7433  H     
27   H        39.3521   -0.3075   23.0104  H     
28   H        37.4040    0.9057   22.5569  H     
29   H        35.6802   -0.2583   22.8625  H     
30   H        39.4920   -1.8125   24.4842  H     
31   H        40.4750    1.7556   23.0317  H     
32   H        40.4623    2.8732   24.3715  H     
33   H        42.5792    2.0534   23.9153  H     
34   H        42.4643    2.7792   26.0629  H     
35   H        41.6399    1.2687   26.5904  H     
36   H        44.5484    1.7227   25.8357  H     
37   H        43.8599    0.6113   27.0595  H     
38   H        44.6161   -0.0219   24.3352  H     
39   H        43.7669   -1.1048   25.4740  H     
40   H        41.6862   -0.6747   24.5115  H     
41   H        42.6196   -0.0505   23.1053  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   21 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24    1   22 1
    25    2   23 1
    26    5   24 1
    27    9   25 1
    28   11   26 1
    29   12   27 1
    30   13   28 1
    31   14   29 1
    32   15   30 1
    33   16   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   18   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.6586
  Crash		| -1.9399
  Polar		| 3.7980
  FragIndex	| 1
  FragRMSD	| 0.768