@<TRIPOS>MOLECULE
BindingDB_50186229
 96 98 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         2.6990    6.8577   28.4547  C     
2    C         3.4667    7.1094   27.2977  C     
3    C         2.8297    7.2425   26.0372  C     
4    C         1.4122    7.1224   25.9405  C     
5    C         0.6674    6.8602   27.1166  C     
6    C         1.2992    6.7488   28.3593  C     
7    C         0.7187    7.2880   24.7499  C     
8    O         0.7330    8.3807   24.1900  O     
9    C         0.1766    6.2413   24.0791  C     
10   C         0.9140    5.6445   22.9599  C     
11   C        -1.0383    5.7789   24.4305  C     
12   C         0.5598    6.2864   21.5972  C     
13   C         3.9499   -1.8264   31.8949  C     
14   C         4.6152   -3.0099   31.5276  C     
15   C         6.0285   -3.1021   31.4999  C     
16   C         6.7632   -1.9385   31.8497  C     
17   C         6.1313   -0.7299   32.2243  C     
18   C         4.7184   -0.6947   32.2549  C     
19   C         6.6547   -4.2968   31.1315  C     
20   N         7.9617   -4.4370   31.0418  N     
21   O         6.0189   -5.3083   30.8741  O     
22   C         6.9888    0.4562   32.5297  C     
23   N         6.2798    1.6286   32.9286  N     
24   C         6.3664    2.8415   32.4000  C     
25   C         5.5528    3.9212   32.9054  C     
26   O         7.1466    3.1081   31.4829  O     
27   C         2.4665   -1.7572   31.8663  C     
28   N         2.0065   -1.7542   30.5098  N     
29   C         0.7614   -1.5353   30.1157  C     
30   C         0.4530   -1.4777   28.7030  C     
31   O        -0.1452   -1.3776   30.9295  O     
32   N         4.5822    4.2514   31.9043  N     
33   N         1.4491   -0.7149   28.0201  N     
34   C         4.4955    5.3708   31.2072  C     
35   O         5.2478    6.3194   31.4125  O     
36   C         3.5537    5.4204   30.1109  C     
37   O         3.2963    6.7748   29.6841  O     
38   Cl        5.1550    7.2509   27.4690  Cl    
39   Cl        3.7790    7.5028   24.6450  Cl    
40   C         1.3380    0.5165   27.5307  C     
41   C         2.4936    1.1443   26.9249  C     
42   O         0.3116    1.1660   27.6489  O     
43   O         2.8708    2.2763   27.7359  O     
44   C         4.1132    2.7704   27.4397  C     
45   C         5.2055    2.5544   28.3097  C     
46   C         6.4914    3.0484   27.9809  C     
47   C         6.6664    3.8231   26.7978  C     
48   C         5.5571    4.0373   25.9400  C     
49   C         4.2921    3.5183   26.2568  C     
50   Cl        4.9229    1.6898   29.7465  Cl    
51   Cl        7.7915    2.6903   29.0314  Cl    
52   C         7.8740    4.4216   26.4582  C     
53   C         8.8605    3.8365   25.6978  C     
54   O         7.9792    5.6045   26.7625  O     
55   C        10.2697    3.9267   26.1186  C     
56   C         8.5653    3.2720   24.5049  C     
57   C        10.5121    3.5132   27.5851  C     
58   H        -0.3534    6.7837   27.0875  H     
59   H         0.7395    6.5837   29.2002  H     
60   H         1.9947    5.7504   23.0987  H     
61   H         0.7108    4.5710   22.9170  H     
62   H        -1.4451    5.0039   23.9602  H     
63   H        -1.5579    6.1860   25.1766  H     
64   H        -0.4806    6.0861   21.3342  H     
65   H         1.1994    5.8720   20.8156  H     
66   H         0.7155    7.3665   21.6310  H     
67   H         4.0474   -3.8256   31.2721  H     
68   H         7.7870   -1.9586   31.8292  H     
69   H         4.2375    0.1689   32.5123  H     
70   H         8.3447   -5.2925   30.7934  H     
71   H         8.5511   -3.6926   31.2203  H     
72   H         7.6538    0.1920   33.3519  H     
73   H         7.6055    0.6481   31.6475  H     
74   H         5.6691    1.5134   33.6795  H     
75   H         5.0028    3.6443   33.8155  H     
76   H         6.2068    4.7610   33.1619  H     
77   H         2.0472   -2.6204   32.3964  H     
78   H         2.1115   -0.8532   32.3754  H     
79   H         2.6798   -1.8697   29.8142  H     
80   H         0.4741   -2.4894   28.2933  H     
81   H        -0.5542   -1.0790   28.5337  H     
82   H         3.9320    3.5595   31.6820  H     
83   H         2.3185   -1.1305   27.9509  H     
84   H         3.9768    4.8242   29.2928  H     
85   H         2.6121    4.9588   30.4290  H     
86   H         3.3083    0.4147   26.8408  H     
87   H         2.2379    1.4801   25.9143  H     
88   H         5.6580    4.5674   25.0671  H     
89   H         3.4990    3.6764   25.6238  H     
90   H        10.9302    3.3015   25.5042  H     
91   H        10.6147    4.9555   25.9878  H     
92   H         9.2653    2.8639   23.9370  H     
93   H         7.6395    3.2646   24.1548  H     
94   H         9.9657    4.1707   28.2664  H     
95   H        11.5784    3.5832   27.8234  H     
96   H        10.1916    2.4791   27.7497  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   37 1
     4    2    3 1
     5    2   38 1
     6    3    4 2
     7    3   39 1
     8    4    5 1
     9    4    7 1
    10    5    6 2
    11    7    8 2
    12    7    9 1
    13    9   10 1
    14    9   11 2
    15   10   12 1
    16   13   14 2
    17   13   18 1
    18   13   27 1
    19   14   15 1
    20   15   16 2
    21   15   19 1
    22   16   17 1
    23   17   18 2
    24   17   22 1
    25   19   20 am
    26   19   21 2
    27   22   23 1
    28   23   24 am
    29   24   25 1
    30   24   26 2
    31   25   32 1
    32   27   28 1
    33   28   29 am
    34   29   30 1
    35   29   31 2
    36   30   33 1
    37   32   34 am
    38   33   40 am
    39   34   35 2
    40   34   36 1
    41   36   37 1
    42   40   41 1
    43   40   42 2
    44   41   43 1
    45   43   44 1
    46   44   45 2
    47   44   49 1
    48   45   46 1
    49   45   50 1
    50   46   47 2
    51   46   51 1
    52   47   48 1
    53   47   52 1
    54   48   49 2
    55   52   53 1
    56   52   54 2
    57   53   55 1
    58   53   56 2
    59   55   57 1
    60    5   58 1
    61    6   59 1
    62   10   60 1
    63   10   61 1
    64   11   62 1
    65   11   63 1
    66   12   64 1
    67   12   65 1
    68   12   66 1
    69   14   67 1
    70   16   68 1
    71   18   69 1
    72   20   70 1
    73   20   71 1
    74   22   72 1
    75   22   73 1
    76   23   74 1
    77   25   75 1
    78   25   76 1
    79   27   77 1
    80   27   78 1
    81   28   79 1
    82   30   80 1
    83   30   81 1
    84   32   82 1
    85   33   83 1
    86   36   84 1
    87   36   85 1
    88   41   86 1
    89   41   87 1
    90   48   88 1
    91   49   89 1
    92   55   90 1
    93   55   91 1
    94   56   92 1
    95   56   93 1
    96   57   94 1
    97   57   95 1
    98   57   96 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.5717
  Crash		| -3.8969
  Polar		| 1.8891
  FragIndex	| 1
  FragRMSD	| 1.302