@<TRIPOS>MOLECULE
BindingDB_13458
 51 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.6484    7.2492   13.5745  C     
2    C        38.3987    6.7038   13.2509  C     
3    C        37.5665    6.2029   14.2724  C     
4    C        38.0296    6.1741   15.5996  C     
5    N        36.2968    5.8333   14.0131  N     
6    O        34.0127    7.0664   14.9374  O     
7    S        35.1155    6.9792   13.6565  S     
8    O        35.8006    8.5171   13.4230  O     
9    O        34.2474    6.4847   12.2913  O     
10   C        39.2751    6.7468   15.9410  C     
11   C        40.0662    7.3205   14.9238  C     
12   C        39.7298    6.7350   17.3558  C     
13   C        41.3635    7.9220   15.2699  C     
14   C        41.5101    8.3896   16.7524  C     
15   N        40.9160    7.4977   17.7493  N     
16   C        41.0538    9.7647   16.9262  C     
17   O        41.8884   10.6488   17.0430  O     
18   N        39.7636   10.0672   16.9422  N     
19   C        39.2264   11.3794   17.1000  C     
20   C        41.3257    7.4571   19.0424  C     
21   O        40.6801    6.8031   19.8550  O     
22   C        42.5089    8.1013   19.6160  C     
23   C        42.2096    9.4807   20.2902  C     
24   C        43.4129   10.3613   20.3634  C     
25   C        45.7445   10.7230   21.0471  C     
26   C        44.5849    9.9245   21.0276  C     
27   C        43.4299   11.6365   19.7461  C     
28   C        44.5868   12.4387   19.7550  C     
29   C        45.7453   11.9772   20.4074  C     
30   Cl       44.5878   13.9388   18.9809  Cl    
31   H        40.2380    7.6232   12.8286  H     
32   H        38.0788    6.7075   12.2844  H     
33   H        37.4273    5.7871   16.3386  H     
34   H        36.0481    4.8764   14.0431  H     
35   H        38.8901    7.1008   17.9662  H     
36   H        39.8988    5.6800   17.6105  H     
37   H        42.1179    7.1491   15.0723  H     
38   H        41.5721    8.7685   14.6082  H     
39   H        42.6033    8.3755   16.8681  H     
40   H        39.1295    9.3391   16.8408  H     
41   H        39.5279   11.7980   18.0566  H     
42   H        38.1357   11.3216   17.0679  H     
43   H        39.5674   12.0266   16.2956  H     
44   H        42.9490    7.4406   20.3789  H     
45   H        43.3011    8.2223   18.8744  H     
46   H        41.4134    9.9900   19.7413  H     
47   H        41.8361    9.3201   21.3056  H     
48   H        46.5885   10.3900   21.5210  H     
49   H        44.6096    9.0123   21.4867  H     
50   H        42.5964   11.9866   19.2766  H     
51   H        46.5973   12.5452   20.4179  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   11 2
     3    2    3 2
     4    3    4 1
     5    3    5 1
     6    4   10 2
     7    5    7 1
     8    6    7 1
     9    7    8 2
    10    7    9 2
    11   10   11 1
    12   10   12 1
    13   11   13 1
    14   12   15 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   15   20 am
    19   16   17 2
    20   16   18 am
    21   18   19 1
    22   20   21 2
    23   20   22 1
    24   22   23 1
    25   23   24 1
    26   24   26 2
    27   24   27 1
    28   25   26 1
    29   25   29 2
    30   27   28 2
    31   28   29 1
    32   28   30 1
    33    1   31 1
    34    2   32 1
    35    4   33 1
    36    5   34 1
    37   12   35 1
    38   12   36 1
    39   13   37 1
    40   13   38 1
    41   14   39 1
    42   18   40 1
    43   19   41 1
    44   19   42 1
    45   19   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   26   49 1
    52   27   50 1
    53   29   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0159
  Crash		| -1.7189
  Polar		| 4.5224
  FragIndex	| 1
  FragRMSD	| 1.063