@<TRIPOS>MOLECULE
BindingDB_50342010
 68 72 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.6546    0.2268   14.2128  C     
2    C        38.7351    0.1126   12.9678  C     
3    C        37.5442    1.1031   12.9079  C     
4    C        36.3941    0.2165   12.3752  C     
5    C        37.0095   -1.1796   12.1272  C     
6    O        38.1912   -1.2109   12.9261  O     
7    N        36.0898   -2.2863   12.3907  N     
8    C        35.0533   -2.5423   11.5607  C     
9    O        34.7576   -1.8312   10.6071  O     
10   N        34.3355   -3.6569   11.7199  N     
11   C        34.5747   -4.5097   12.7131  C     
12   O        33.9233   -5.5451   12.7790  O     
13   C        35.5470   -4.2490   13.6201  C     
14   C        36.2873   -3.1329   13.4511  C     
15   P        38.7110    3.4093   12.4009  P     
16   O        38.5039    3.8978   13.7364  O     
17   O        37.6952    2.2827   12.0464  O     
18   O        39.8611    6.7193   10.9489  O     
19   O        40.1590    2.8886   12.4357  O     
20   O        38.5258    4.7318   11.5641  O     
21   P        39.7069    5.2105   10.6715  P     
22   O        39.4362    5.0617    9.2589  O     
23   O        41.0724    4.5927   11.0248  O     
24   O        41.0387   -0.1261   13.9824  O     
25   P        41.4949   -1.6248   13.9374  P     
26   O        42.4352   -1.9729   12.7426  O     
27   O        40.4035   -2.5813   13.9360  O     
28   O        42.2475   -1.8906   15.2587  O     
29   O        40.9452   -1.2852    9.2775  O     
30   C        41.5877   -0.4176   10.2088  C     
31   C        42.9938   -0.9355   10.6333  C     
32   C        43.2060   -0.9014   12.1584  C     
33   C        44.7356   -1.0100   12.2780  C     
34   O        45.1741   -2.3716   12.3661  O     
35   C        45.2080   -0.3572   10.9471  C     
36   O        44.0549   -0.1262   10.1184  O     
37   N        45.8855    0.9056   11.1194  N     
38   C        45.3068    2.0586   11.5327  C     
39   N        46.1994    3.0635   11.5783  N     
40   C        47.3716    2.5444   11.1792  C     
41   C        48.6510    3.1025   11.0164  C     
42   N        48.9079    4.3919   11.2860  N     
43   N        49.6523    2.2967   10.5678  N     
44   C        49.4460    0.9818   10.2783  C     
45   N        48.2149    0.4273   10.4304  N     
46   C        47.1808    1.1922   10.8784  C     
47   H        39.6735    1.2448   14.5956  H     
48   H        39.2509   -0.3637   15.0455  H     
49   H        39.3329    0.2373   12.0765  H     
50   H        37.2802    1.4447   13.9187  H     
51   H        35.5911    0.1603   13.1204  H     
52   H        35.9795    0.6200   11.4423  H     
53   H        37.3388   -1.2479   11.0812  H     
54   H        33.6306   -3.8499   11.0898  H     
55   H        35.7219   -4.8609   14.3832  H     
56   H        36.9977   -2.9565   14.1282  H     
57   H        39.9883   -1.0704    9.3362  H     
58   H        41.6525    0.5888    9.7800  H     
59   H        40.9269   -0.3694   11.0651  H     
60   H        43.1343   -1.9576   10.2674  H     
61   H        42.8869    0.0794   12.5310  H     
62   H        45.0901   -0.4754   13.1632  H     
63   H        44.8557   -2.7090   13.2320  H     
64   H        45.8585   -1.0564   10.4063  H     
65   H        44.3249    2.1720   11.7744  H     
66   H        49.7968    4.7425   11.1451  H     
67   H        48.2051    4.9724   11.6124  H     
68   H        50.2222    0.4158    9.9402  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   24 1
     3    2    3 1
     4    2    6 1
     5    3    4 1
     6    3   17 1
     7    4    5 1
     8    5    6 1
     9    5    7 1
    10    7    8 1
    11    7   14 1
    12    8    9 2
    13    8   10 1
    14   10   11 1
    15   11   12 2
    16   11   13 1
    17   13   14 2
    18   15   16 2
    19   15   17 1
    20   15   19 1
    21   15   20 1
    22   18   21 1
    23   20   21 1
    24   21   22 2
    25   21   23 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   25   28 1
    30   32   26 1
    31   29   30 1
    32   31   30 1
    33   31   32 1
    34   31   36 1
    35   32   33 1
    36   33   34 1
    37   33   35 1
    38   35   36 1
    39   35   37 1
    40   37   38 1
    41   37   46 1
    42   38   39 2
    43   39   40 1
    44   40   41 1
    45   40   46 2
    46   41   42 1
    47   41   43 2
    48   43   44 1
    49   44   45 2
    50   45   46 1
    51    1   47 1
    52    1   48 1
    53    2   49 1
    54    3   50 1
    55    4   51 1
    56    4   52 1
    57    5   53 1
    58   10   54 1
    59   13   55 1
    60   14   56 1
    61   29   57 1
    62   30   58 1
    63   30   59 1
    64   31   60 1
    65   32   61 1
    66   33   62 1
    67   34   63 1
    68   35   64 1
    69   38   65 1
    70   42   66 1
    71   42   67 1
    72   44   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.4494
  Crash		| -1.7057
  Polar		| 9.3112
  FragIndex	| 1
  FragRMSD	| 0.729