@<TRIPOS>MOLECULE
BindingDB_23903
 76 79 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.5063   62.7082   28.5409  C     
2    C        16.1034   63.9856   28.6666  C     
3    S        17.8574   64.0048   28.7560  S     
4    O        18.7060   65.3401   28.9670  O     
5    O        18.2157   63.1964   30.0743  O     
6    N        18.6221   63.0795   27.5648  N     
7    C        18.5136   63.3879   26.1609  C     
8    C        17.2413   62.9100   25.5789  C     
9    O        16.8685   61.8266   26.0332  O     
10   C        19.7710   62.8734   25.3784  C     
11   C        19.6994   61.4567   24.9105  C     
12   C        19.3515   61.1659   23.5684  C     
13   C        19.2275   59.8388   23.1346  C     
14   C        19.4821   58.7810   24.0217  C     
15   C        19.8591   59.0243   25.3669  C     
16   C        19.9271   60.3808   25.7962  C     
17   C        20.2508   57.9487   26.2231  C     
18   N        20.9114   58.1355   27.3743  N     
19   N        20.0572   56.6525   25.9002  N     
20   C        14.6431   65.1074   23.0864  C     
21   C        14.2223   63.9037   23.9731  C     
22   C        15.3460   62.8382   24.0266  C     
23   C        17.0707   64.5542   23.7209  C     
24   C        15.9961   65.6735   23.6074  C     
25   C        13.5038   66.1794   22.9956  C     
26   N        16.5896   63.4280   24.5126  N     
27   C        14.1189   62.5511   28.3935  C     
28   C        13.2870   63.6807   28.3494  C     
29   C        13.4150   66.9661   21.6423  C     
30   N        12.1304   66.8947   21.0242  N     
31   C        11.0081   67.5236   21.4498  C     
32   N         9.8833   67.3118   20.7528  N     
33   N        10.9525   68.3314   22.5247  N     
34   C        13.8376   64.9693   28.4938  C     
35   C        15.2565   65.1341   28.6757  C     
36   C        13.5103   67.3290   28.6591  C     
37   C        12.9918   66.0920   28.4932  C     
38   C        15.7083   66.4544   28.8533  C     
39   C        14.8567   67.5029   28.8517  C     
40   H        16.0929   61.8706   28.5419  H     
41   H        18.8999   62.1813   27.8112  H     
42   H        18.5329   64.4792   26.1177  H     
43   H        19.9189   63.5241   24.5149  H     
44   H        20.6705   62.9957   25.9869  H     
45   H        19.1650   61.9147   22.9030  H     
46   H        18.9706   59.6378   22.1604  H     
47   H        19.4261   57.8324   23.6499  H     
48   H        20.1619   60.5941   26.7674  H     
49   H        21.2394   57.3683   27.8648  H     
50   H        21.1053   59.0296   27.7061  H     
51   H        20.4923   55.9645   26.4192  H     
52   H        14.8160   64.6920   22.0873  H     
53   H        13.9890   64.2495   24.9836  H     
54   H        13.3335   63.4397   23.5413  H     
55   H        14.9749   62.0115   24.6378  H     
56   H        15.5070   62.4312   23.0230  H     
57   H        17.3151   64.1963   22.7129  H     
58   H        17.9792   65.0222   24.0957  H     
59   H        16.3551   66.4459   22.9209  H     
60   H        15.8467   66.1228   24.5914  H     
61   H        12.5386   65.6831   23.1611  H     
62   H        13.6155   66.9015   23.8136  H     
63   H        13.7269   61.6105   28.2942  H     
64   H        12.2766   63.5424   28.2249  H     
65   H        13.7041   68.0062   21.7968  H     
66   H        14.1215   66.5649   20.9131  H     
67   H        12.0290   66.3379   20.2303  H     
68   H         9.0600   67.7469   21.0135  H     
69   H        10.1176   68.7511   22.7815  H     
70   H        11.7630   68.5221   23.0345  H     
71   H        12.9101   68.1190   28.6677  H     
72   H        12.0104   65.9791   28.3572  H     
73   H        16.6669   66.6575   29.0212  H     
74   H        15.2064   68.4210   28.9959  H     
75   H        19.5421   56.4106   25.1137  H     
76   H         9.8979   66.7097   19.9848  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   27 2
     3    2    3 1
     4    2   35 2
     5    3    4 2
     6    3    5 2
     7    3    6 1
     8    6    7 1
     9    7    8 1
    10    7   10 1
    11    8    9 2
    12    8   26 am
    13   10   11 1
    14   11   12 1
    15   11   16 2
    16   12   13 2
    17   13   14 1
    18   14   15 2
    19   15   16 1
    20   15   17 1
    21   17   18 1
    22   17   19 2
    23   20   21 1
    24   20   24 1
    25   20   25 1
    26   21   22 1
    27   22   26 1
    28   23   24 1
    29   23   26 1
    30   25   29 1
    31   27   28 1
    32   28   34 2
    33   29   30 1
    34   30   31 1
    35   31   32 2
    36   31   33 1
    37   34   35 1
    38   34   37 1
    39   35   38 1
    40   36   37 2
    41   36   39 1
    42   38   39 2
    43    1   40 1
    44    6   41 1
    45    7   42 1
    46   10   43 1
    47   10   44 1
    48   12   45 1
    49   13   46 1
    50   14   47 1
    51   16   48 1
    52   18   49 1
    53   18   50 1
    54   19   51 1
    55   20   52 1
    56   21   53 1
    57   21   54 1
    58   22   55 1
    59   22   56 1
    60   23   57 1
    61   23   58 1
    62   24   59 1
    63   24   60 1
    64   25   61 1
    65   25   62 1
    66   27   63 1
    67   28   64 1
    68   29   65 1
    69   29   66 1
    70   30   67 1
    71   32   68 1
    72   33   69 1
    73   33   70 1
    74   36   71 1
    75   37   72 1
    76   38   73 1
    77   39   74 1
    78   19   75 1
    79   32   76 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.1077
  Crash		| -2.7881
  Polar		| 7.0917
  FragIndex	| 1
  FragRMSD	| 1.148