@<TRIPOS>MOLECULE
BindingDB_50097071
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        16.9467  133.3689   -2.7330  N     
2    C        18.0103  134.1660   -2.9490  C     
3    N        20.4376  132.3771    1.9219  N     
4    C        19.4322  133.0964    1.3507  C     
5    N        19.0304  132.9291    3.5362  N     
6    N        18.3251  134.4924   -0.5020  N     
7    C        16.4292  132.5808   -3.7449  C     
8    C        20.1780  132.3046    3.2439  C     
9    N        20.3000  127.4496   -3.7405  N     
10   C        18.5759  134.9987   -1.8912  C     
11   C        19.2111  133.3382   -0.1007  C     
12   C        16.3004  133.2839   -1.4336  C     
13   C        18.5661  133.4324    2.3878  C     
14   C        16.3710  131.1744   -3.5946  C     
15   C        20.5259  128.1639   -2.8700  C     
16   C        21.6064  131.7905    1.3061  C     
17   O        18.5198  134.2764   -4.0597  O     
18   C        16.8529  134.2577   -0.3526  C     
19   C        20.7808  128.9796   -1.8878  C     
20   C        15.8360  130.3615   -4.6120  C     
21   C        21.3331  130.7771    0.2468  C     
22   Cl       15.7609  128.6808   -4.4072  Cl    
23   C        22.0125  129.6660   -1.8332  C     
24   C        19.8342  129.1804   -0.8618  C     
25   C        22.2825  130.5534   -0.7773  C     
26   C        20.1225  130.0483    0.2085  C     
27   C        15.9346  133.1556   -4.9407  C     
28   C        15.4055  132.3451   -5.9614  C     
29   C        15.3557  130.9476   -5.7982  C     
30   H        18.5600  135.2629    0.1302  H     
31   H        20.7512  131.8296    3.9486  H     
32   H        19.6521  135.1287   -2.0483  H     
33   H        18.1371  135.9947   -1.9848  H     
34   H        20.2005  133.4873   -0.5246  H     
35   H        18.8365  132.4052   -0.5268  H     
36   H        15.2310  133.4936   -1.5526  H     
37   H        16.3854  132.2605   -1.0540  H     
38   H        17.7006  133.9556    2.3189  H     
39   H        16.7281  130.7429   -2.7384  H     
40   H        22.1839  132.6241    0.8956  H     
41   H        22.2458  131.3013    2.0509  H     
42   H        16.6087  133.8614    0.6285  H     
43   H        16.3402  135.2264   -0.4551  H     
44   H        22.7245  129.5296   -2.5568  H     
45   H        18.9313  128.6967   -0.8770  H     
46   H        23.1834  131.0409   -0.7582  H     
47   H        19.4260  130.1626    0.9505  H     
48   H        15.9518  134.1720   -5.0705  H     
49   H        15.0487  132.7676   -6.8247  H     
50   H        14.9640  130.3649   -6.5409  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 1
     3    1   12 1
     4    2   10 1
     5    2   17 2
     6    3    4 1
     7    3    8 1
     8    3   16 1
     9    4   11 1
    10    4   13 2
    11    5    8 2
    12    5   13 1
    13    6   10 1
    14    6   11 1
    15    6   18 1
    16    7   14 2
    17    7   27 1
    18    9   15 3
    19   12   18 1
    20   14   20 1
    21   15   19 1
    22   16   21 1
    23   19   23 2
    24   19   24 1
    25   20   22 1
    26   20   29 2
    27   21   25 2
    28   21   26 1
    29   23   25 1
    30   24   26 2
    31   27   28 2
    32   28   29 1
    33    6   30 1
    34    8   31 1
    35   10   32 1
    36   10   33 1
    37   11   34 1
    38   11   35 1
    39   12   36 1
    40   12   37 1
    41   13   38 1
    42   14   39 1
    43   16   40 1
    44   16   41 1
    45   18   42 1
    46   18   43 1
    47   23   44 1
    48   24   45 1
    49   25   46 1
    50   26   47 1
    51   27   48 1
    52   28   49 1
    53   29   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0507
  Crash		| -0.4772
  Polar		| 2.2237
  FragIndex	| 1
  FragRMSD	| 0.797