@<TRIPOS>MOLECULE
BindingDB_50216508
 58 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.4670   13.8074  114.0214  C     
2    C        19.2646   14.2135  112.6677  C     
3    C        18.2623   13.6094  111.8715  C     
4    C        17.4506   12.6099  112.4657  C     
5    C        17.6287   12.2235  113.8095  C     
6    C        18.6507   12.8171  114.5767  C     
7    C        18.0234   13.9705  110.4262  C     
8    N        16.6655   14.3420  110.3201  N     
9    C        16.2779   15.4978  109.8827  C     
10   N        17.1592   16.3855  109.5216  N     
11   C        18.4486   16.1613  109.4337  C     
12   C        18.9667   14.9458  109.8069  C     
13   S        14.6184   15.8217  109.6765  S     
14   C        20.2992   14.5554  109.6285  C     
15   O        20.9381   13.8821  110.6125  O     
16   O        20.9778   14.7169  108.4370  O     
17   O        16.8196   11.2914  114.3846  O     
18   C        19.2597   17.2946  109.0190  C     
19   C        22.3584   14.3692  108.2319  C     
20   C        22.9374   14.8742  106.8868  C     
21   O        22.8375   13.8441  105.8877  O     
22   C        23.7310   13.9531  104.7528  C     
23   C        23.6308   12.6978  103.8573  C     
24   O        22.7483   12.9367  102.7455  O     
25   C        22.3529   11.7689  102.0008  C     
26   C        21.4035   12.2002  100.8616  C     
27   O        20.0487   12.2350  101.3478  O     
28   C        19.1081   13.0045  100.5747  C     
29   C        18.6314   12.3488   99.2645  C     
30   O        19.4647   12.6619   98.1595  O     
31   H        20.1928   14.2561  114.5793  H     
32   H        19.8827   14.9289  112.3085  H     
33   H        16.7164   12.1614  111.9223  H     
34   H        18.7919   12.5274  115.5483  H     
35   H        18.1062   13.0517  109.8458  H     
36   H        16.0093   13.7280  110.5889  H     
37   H        16.8384   17.2309  109.2537  H     
38   H        15.9743   11.3235  113.8872  H     
39   H        18.6751   18.2193  108.9261  H     
40   H        19.7180   17.1005  108.0479  H     
41   H        20.0379   17.4857  109.7629  H     
42   H        22.9305   14.8080  109.0574  H     
43   H        22.4791   13.2855  108.2857  H     
44   H        22.4193   15.7719  106.5613  H     
45   H        23.9964   15.1381  107.0572  H     
46   H        23.5032   14.8489  104.1736  H     
47   H        24.7697   14.0218  105.0987  H     
48   H        24.6278   12.4594  103.4700  H     
49   H        23.2761   11.8544  104.4507  H     
50   H        23.2215   11.2769  101.5771  H     
51   H        21.8352   11.0628  102.6620  H     
52   H        21.7210   13.1872  100.5009  H     
53   H        21.4874   11.4871  100.0494  H     
54   H        18.2325   13.1379  101.2250  H     
55   H        19.5047   14.0068  100.3697  H     
56   H        18.5855   11.2564   99.3826  H     
57   H        17.6196   12.6899   99.0298  H     
58   H        19.2329   13.5869   97.9109  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 1
    31   29   30 1
    32    1   31 1
    33    2   32 1
    34    4   33 1
    35    6   34 1
    36    7   35 1
    37    8   36 1
    38   10   37 1
    39   17   38 1
    40   18   39 1
    41   18   40 1
    42   18   41 1
    43   19   42 1
    44   19   43 1
    45   20   44 1
    46   20   45 1
    47   22   46 1
    48   22   47 1
    49   23   48 1
    50   23   49 1
    51   25   50 1
    52   25   51 1
    53   26   52 1
    54   26   53 1
    55   28   54 1
    56   28   55 1
    57   29   56 1
    58   29   57 1
    59   30   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.1151
  Crash		| -3.5638
  Polar		| 1.7280
  FragIndex	| 1
  FragRMSD	| 0.379