@<TRIPOS>MOLECULE
BindingDB_17345
 70 73 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        84.6241   60.5190   15.5286  C     
2    C        85.2493   61.6343   16.4110  C     
3    C        83.9383   61.0668   14.3625  C     
4    O        84.5783   61.7793   13.5994  O     
5    N        82.6456   60.8378   14.1461  N     
6    C        80.6973   62.1591   13.5423  C     
7    C        81.8501   61.3846   13.0692  C     
8    C        81.4068   60.2486   12.1011  C     
9    C        81.1322   60.7404   10.6536  C     
10   C        80.0114   61.8025   10.5031  C     
11   O        80.3971   62.0640   14.7299  O     
12   N        85.6186   59.4529   15.2230  N     
13   C        86.1927   59.3260   13.8680  C     
14   N        79.9669   62.9553   12.7373  N     
15   S        79.1843   64.4332   10.6714  S     
16   C        78.9048   63.8070   13.2384  C     
17   C        77.6373   63.0632   13.2844  C     
18   O        77.2428   62.5292   12.2560  O     
19   C        75.7093   62.4106   14.6343  C     
20   C        73.7374   61.3904   14.4393  C     
21   C        74.8664   61.7620   13.7317  C     
22   N        76.9244   63.0076   14.4053  N     
23   C        72.5693   60.6701   13.9163  C     
24   N        73.9073   61.8073   15.7010  N     
25   N        75.0605   62.4002   15.8272  N     
26   C        75.4565   62.9249   17.0313  C     
27   C        74.9938   64.3764   18.9591  C     
28   C        76.2067   63.9889   19.5534  C     
29   C        77.0355   63.0591   18.9033  C     
30   C        76.6684   62.5331   17.6496  C     
31   C        74.6217   63.8465   17.7098  C     
32   C        77.6145   65.9238   12.3711  C     
33   C        78.9279   65.0852   12.3362  C     
34   C        80.1263   66.0238   12.7037  C     
35   C        80.2345   63.1101   11.3198  C     
36   H        83.8848   60.0262   16.1662  H     
37   H        86.0300   62.1720   15.8706  H     
38   H        85.6922   61.1960   17.3069  H     
39   H        84.4836   62.3496   16.7236  H     
40   H        82.1903   60.2639   14.7826  H     
41   H        82.4786   62.0756   12.5014  H     
42   H        82.2048   59.5019   12.0362  H     
43   H        80.5212   59.7382   12.4923  H     
44   H        82.0585   61.1467   10.2351  H     
45   H        80.8605   59.8722   10.0466  H     
46   H        79.9519   62.0524    9.4399  H     
47   H        79.0578   61.3508   10.7847  H     
48   H        86.4083   59.6174   15.8438  H     
49   H        85.2089   58.5513   15.4801  H     
50   H        85.4345   58.9891   13.1603  H     
51   H        86.9910   58.5841   13.8976  H     
52   H        86.6139   60.2745   13.5323  H     
53   H        79.1402   64.1498   14.2538  H     
54   H        75.0154   61.5922   12.7365  H     
55   H        77.3118   63.4668   15.1662  H     
56   H        72.0860   61.2674   13.1427  H     
57   H        71.8524   60.4771   14.7167  H     
58   H        72.8874   59.7162   13.4920  H     
59   H        74.3866   65.0495   19.4334  H     
60   H        76.4807   64.3762   20.4600  H     
61   H        77.9057   62.7669   19.3475  H     
62   H        77.2781   61.8452   17.2022  H     
63   H        73.7376   64.1452   17.2922  H     
64   H        77.7035   66.8109   11.7400  H     
65   H        77.4000   66.2462   13.3925  H     
66   H        76.7639   65.3429   12.0095  H     
67   H        81.0762   65.4857   12.7122  H     
68   H        79.9824   66.4560   13.6962  H     
69   H        80.2115   66.8414   11.9833  H     
70   H        81.2567   63.4663   11.1660  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1   12 1
     4    3    4 2
     5    3    5 am
     6    7    5 1
     7    6    7 1
     8    6   11 2
     9    6   14 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13   10   35 1
    14   12   13 1
    15   14   16 1
    16   14   35 1
    17   15   33 1
    18   15   35 1
    19   16   17 1
    20   16   33 1
    21   17   18 2
    22   17   22 am
    23   19   21 2
    24   19   22 1
    25   19   25 1
    26   20   21 1
    27   20   23 1
    28   20   24 2
    29   24   25 1
    30   25   26 1
    31   26   30 1
    32   26   31 2
    33   27   28 2
    34   27   31 1
    35   28   29 1
    36   29   30 2
    37   32   33 1
    38   33   34 1
    39    1   36 1
    40    2   37 1
    41    2   38 1
    42    2   39 1
    43    5   40 1
    44    7   41 1
    45    8   42 1
    46    8   43 1
    47    9   44 1
    48    9   45 1
    49   10   46 1
    50   10   47 1
    51   12   48 1
    52   12   49 1
    53   13   50 1
    54   13   51 1
    55   13   52 1
    56   16   53 1
    57   21   54 1
    58   22   55 1
    59   23   56 1
    60   23   57 1
    61   23   58 1
    62   27   59 1
    63   28   60 1
    64   29   61 1
    65   30   62 1
    66   31   63 1
    67   32   64 1
    68   32   65 1
    69   32   66 1
    70   34   67 1
    71   34   68 1
    72   34   69 1
    73   35   70 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8995
  Crash		| -1.1347
  Polar		| 5.7410
  FragIndex	| 1
  FragRMSD	| 0.598