@<TRIPOS>MOLECULE
BindingDB_50063542
 99 102 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        19.8912   43.6186   31.4979  N     
2    C        20.7585   43.1685   30.5560  C     
3    N        21.6018   42.2780   31.1122  N     
4    C        26.4536   49.2736   35.0020  C     
5    C        21.2488   42.1176   32.3924  C     
6    N        26.7871   50.5498   35.1163  N     
7    C        28.7714   55.7153   34.9464  C     
8    C        20.1636   42.9507   32.6362  C     
9    C        29.3864   56.2436   33.7763  C     
10   C        28.1554   54.4350   34.8730  C     
11   O        27.1423   48.4797   34.3755  O     
12   C        28.2370   53.6346   33.7079  C     
13   C        25.3080   48.7647   35.7404  C     
14   C        29.4718   55.4416   32.6094  C     
15   C        27.9771   51.2161   34.6657  C     
16   C        27.5330   52.3300   33.6545  C     
17   C        24.3013   48.1284   34.8514  C     
18   C        28.9017   54.1617   32.5732  C     
19   O        29.9970   57.4732   33.7810  O     
20   C        22.3072   46.9209   33.2060  C     
21   C        18.8652   44.6191   31.3517  C     
22   C        23.2762   48.9076   34.2689  C     
23   C        24.3237   46.7377   34.5953  C     
24   N        31.8709   53.8738   38.1446  N     
25   C        23.3430   46.1456   33.7831  C     
26   C        22.2903   48.3095   33.4602  C     
27   C        20.8229   43.5575   29.1363  C     
28   C        29.1463   58.5619   33.3229  C     
29   O        27.9381   51.7356   37.0911  O     
30   C        28.7470   56.4424   36.2484  C     
31   C        30.1933   59.2177   30.9326  C     
32   C        28.7649   51.6485   35.9302  C     
33   C        29.0148   58.6557   31.7763  C     
34   C        31.8320   55.3066   38.4851  C     
35   C        21.2279   46.2571   32.4340  C     
36   C        18.6817   45.6109   32.5511  C     
37   C        31.6288   58.9021   31.4538  C     
38   C        30.0634   58.7509   29.4447  C     
39   C        29.5399   55.6953   37.3466  C     
40   C        31.0315   56.1246   37.4444  C     
41   C        19.9497   46.1113   33.3015  C     
42   C        31.1653   59.3222   28.5236  C     
43   C        32.7361   59.5038   30.5399  C     
44   C        32.5830   59.0297   29.0690  C     
45   H        21.6979   41.5175   33.0704  H     
46   H        26.1575   51.1116   35.6003  H     
47   H        19.6892   43.0558   33.5317  H     
48   H        27.6948   54.0734   35.6985  H     
49   H        25.6809   48.0545   36.4862  H     
50   H        24.8176   49.5616   36.3121  H     
51   H        29.9630   55.7885   31.7790  H     
52   H        28.6263   50.5110   34.1229  H     
53   H        26.4573   52.5431   33.7629  H     
54   H        27.6237   51.8898   32.6527  H     
55   H        28.9580   53.6118   31.7258  H     
56   H        19.0350   45.2124   30.4467  H     
57   H        17.9193   44.0875   31.1899  H     
58   H        23.2277   49.9161   34.4514  H     
59   H        25.0574   46.1470   35.0030  H     
60   H        30.9240   53.4951   38.1337  H     
61   H        32.4312   53.3688   38.8365  H     
62   H        32.2938   53.7584   37.2161  H     
63   H        23.3801   45.1404   33.6248  H     
64   H        21.5504   48.8929   33.0703  H     
65   H        19.9057   43.2497   28.6341  H     
66   H        21.6709   43.0819   28.6428  H     
67   H        20.9260   44.6387   29.0378  H     
68   H        28.1473   58.4803   33.7671  H     
69   H        29.5617   59.4974   33.7096  H     
70   H        27.8411   50.8004   37.3743  H     
71   H        29.1602   57.4495   36.1473  H     
72   H        27.7044   56.5555   36.5664  H     
73   H        30.0931   60.3146   30.9362  H     
74   H        29.5659   50.9472   36.1408  H     
75   H        29.2398   52.6235   35.7714  H     
76   H        28.7693   57.6469   31.4248  H     
77   H        28.1468   59.2798   31.5668  H     
78   H        31.3969   55.4176   39.4809  H     
79   H        32.8629   55.6662   38.5206  H     
80   H        20.9895   46.8234   31.5271  H     
81   H        21.5857   45.2764   32.1104  H     
82   H        18.1295   46.4842   32.1802  H     
83   H        18.0398   45.1227   33.2969  H     
84   H        31.7564   59.3264   32.4519  H     
85   H        31.7739   57.8200   31.5276  H     
86   H        30.1162   57.6581   29.3999  H     
87   H        29.0893   59.0517   29.0571  H     
88   H        29.0720   55.9163   38.3111  H     
89   H        29.4788   54.6152   37.1913  H     
90   H        31.0659   57.1801   37.7440  H     
91   H        31.5229   56.0371   36.4632  H     
92   H        20.1485   45.4462   34.1485  H     
93   H        19.7054   47.0903   33.7232  H     
94   H        31.0729   58.8766   27.5320  H     
95   H        31.0315   60.4003   28.4230  H     
96   H        32.6747   60.5977   30.5767  H     
97   H        33.7221   59.2126   30.9224  H     
98   H        32.7851   57.9551   29.0172  H     
99   H        33.3261   59.5399   28.4534  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    8 1
     3    1   21 1
     4    2    3 2
     5    2   27 1
     6    3    5 1
     7    4    6 am
     8    4   11 2
     9    4   13 1
    10    5    8 2
    11    6   15 1
    12    7    9 2
    13    7   10 1
    14    7   30 1
    15    9   14 1
    16    9   19 1
    17   10   12 2
    18   12   16 1
    19   12   18 1
    20   13   17 1
    21   14   18 2
    22   15   16 1
    23   15   32 1
    24   17   22 1
    25   17   23 2
    26   19   28 1
    27   20   25 2
    28   20   26 1
    29   20   35 1
    30   21   36 1
    31   22   26 2
    32   23   25 1
    33   24   34 1
    34   28   33 1
    35   29   32 1
    36   30   39 1
    37   31   33 1
    38   31   37 1
    39   31   38 1
    40   34   40 1
    41   35   41 1
    42   36   41 1
    43   37   43 1
    44   38   42 1
    45   39   40 1
    46   42   44 1
    47   43   44 1
    48    5   45 1
    49    6   46 1
    50    8   47 1
    51   10   48 1
    52   13   49 1
    53   13   50 1
    54   14   51 1
    55   15   52 1
    56   16   53 1
    57   16   54 1
    58   18   55 1
    59   21   56 1
    60   21   57 1
    61   22   58 1
    62   23   59 1
    63   24   60 1
    64   24   61 1
    65   24   62 1
    66   25   63 1
    67   26   64 1
    68   27   65 1
    69   27   66 1
    70   27   67 1
    71   28   68 1
    72   28   69 1
    73   29   70 1
    74   30   71 1
    75   30   72 1
    76   31   73 1
    77   32   74 1
    78   32   75 1
    79   33   76 1
    80   33   77 1
    81   34   78 1
    82   34   79 1
    83   35   80 1
    84   35   81 1
    85   36   82 1
    86   36   83 1
    87   37   84 1
    88   37   85 1
    89   38   86 1
    90   38   87 1
    91   39   88 1
    92   39   89 1
    93   40   90 1
    94   40   91 1
    95   41   92 1
    96   41   93 1
    97   42   94 1
    98   42   95 1
    99   43   96 1
   100   43   97 1
   101   44   98 1
   102   44   99 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7568
  Crash		| -2.6900
  Polar		| 4.4313
  FragIndex	| 1
  FragRMSD	| 0.893