@<TRIPOS>MOLECULE
BindingDB_14773
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        45.1048    1.3506   63.3689  C     
2    C        43.8420    1.3056   62.7274  C     
3    C        43.6970    1.3096   61.3119  C     
4    C        44.8975    1.1871   60.5604  C     
5    C        46.1551    1.1435   61.1812  C     
6    C        46.2711    1.2603   62.5777  C     
7    O        47.5045    1.1981   63.1738  O     
8    C        48.3595    2.3204   62.8830  C     
9    O        45.2913    1.5163   64.7283  O     
10   C        44.1691    1.4314   65.6323  C     
11   C        43.9183   -0.0301   66.0634  C     
12   C        43.1288    0.0822   67.3786  C     
13   C        43.5693    1.4181   68.0186  C     
14   C        44.4357    2.1504   66.9684  C     
15   C        41.5716    2.7032   61.2791  C     
16   C        40.2160    3.0614   60.6040  C     
17   C        40.3001    3.2026   59.0550  C     
18   C        40.9707    1.9357   58.4576  C     
19   C        42.3464    1.6477   59.1153  C     
20   C        42.3221    1.4552   60.6791  C     
21   C        41.6232    0.2915   60.9651  C     
22   N        41.0433   -0.6725   61.1980  N     
23   C        40.9670    4.4415   58.5727  C     
24   O        41.6920    5.2366   59.3923  O     
25   O        40.8176    4.8384   57.2892  O     
26   H        43.0037    1.3040   63.3149  H     
27   H        44.8909    1.1312   59.5419  H     
28   H        46.9917    1.0492   60.6052  H     
29   H        48.6229    2.3552   61.8226  H     
30   H        49.2807    2.2102   63.4558  H     
31   H        47.8905    3.2683   63.1679  H     
32   H        43.2773    1.8869   65.1714  H     
33   H        43.3583   -0.5961   65.3154  H     
34   H        44.8732   -0.5329   66.2465  H     
35   H        42.0541    0.1057   67.1689  H     
36   H        43.3418   -0.7662   68.0346  H     
37   H        42.6917    2.0221   68.2777  H     
38   H        44.1502    1.2425   68.9289  H     
39   H        45.4933    2.0781   67.2330  H     
40   H        44.1653    3.2072   66.9045  H     
41   H        42.2329    3.5726   61.2134  H     
42   H        41.3537    2.5563   62.3390  H     
43   H        39.4925    2.2777   60.8415  H     
44   H        39.8307    3.9882   61.0333  H     
45   H        39.2740    3.2460   58.6772  H     
46   H        40.3138    1.0711   58.6029  H     
47   H        41.1070    2.0526   57.3808  H     
48   H        42.7608    0.7648   58.6283  H     
49   H        43.0098    2.4794   58.8653  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    3   20 1
     7    4    5 2
     8    5    6 1
     9    6    7 1
    10    7    8 1
    11    9   10 1
    12   10   11 1
    13   10   14 1
    14   11   12 1
    15   12   13 1
    16   13   14 1
    17   15   16 1
    18   15   20 1
    19   16   17 1
    20   17   18 1
    21   17   23 1
    22   18   19 1
    23   19   20 1
    24   20   21 1
    25   21   22 3
    26   23   24 2
    27   23   25 1
    28    2   26 1
    29    4   27 1
    30    5   28 1
    31    8   29 1
    32    8   30 1
    33    8   31 1
    34   10   32 1
    35   11   33 1
    36   11   34 1
    37   12   35 1
    38   12   36 1
    39   13   37 1
    40   13   38 1
    41   14   39 1
    42   14   40 1
    43   15   41 1
    44   15   42 1
    45   16   43 1
    46   16   44 1
    47   17   45 1
    48   18   46 1
    49   18   47 1
    50   19   48 1
    51   19   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.3794
  Crash		| -3.7067
  Polar		| 2.3988
  FragIndex	| 1
  FragRMSD	| 0.888