@<TRIPOS>MOLECULE
BindingDB_50169098
 101 103 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.9179    8.5025   24.3451  C     
2    N        16.0798    9.2735   23.9054  N     
3    C        17.1939    8.6635   23.5119  C     
4    C         6.5224    7.6012   25.8401  C     
5    N        13.5175    7.2379   24.4142  N     
6    C        15.1831    8.8925   24.9657  C     
7    N         5.5630    8.4319   25.4400  N     
8    C         9.7276    6.9025   25.4025  C     
9    C        10.8786    6.1284   25.8376  C     
10   C         4.6157    9.1359   26.2598  C     
11   C         3.2913    8.6180   25.9250  C     
12   N         8.5317    6.3267   25.3424  N     
13   C        12.3893    6.6381   23.7467  C     
14   C        11.7224    5.5597   24.6600  C     
15   C         7.3209    6.9156   24.8280  C     
16   C        17.9560    9.1986   22.4733  C     
17   O        13.2910    9.3334   23.6970  O     
18   N        17.5883   10.3870   21.9126  N     
19   O        17.5837    7.6531   24.0861  O     
20   O         6.7159    7.3782   27.0276  O     
21   C        15.2411   10.1394   18.1817  C     
22   O         9.9112    8.0540   25.0053  O     
23   O         2.4278    9.3002   25.3799  O     
24   C         4.7743   10.6766   26.0522  C     
25   C        15.5751   11.3325   17.4795  C     
26   C        13.8994    9.6979   18.2628  C     
27   C        16.2365    9.3738   18.8447  C     
28   N         2.9516    7.3855   26.2496  N     
29   C        15.0403   10.0475   26.0147  C     
30   O        13.4569    7.0422   21.5909  O     
31   C        13.5577    8.5465   18.9859  C     
32   C        15.8984    8.2123   19.5589  C     
33   O        12.7510    4.7218   25.1924  O     
34   C        14.5524    7.7849   19.6445  C     
35   C        12.8966    6.0097   22.4203  C     
36   C         6.2029   11.3093   26.1680  C     
37   C        18.2971   11.0251   20.9468  C     
38   C        14.1583    6.5881   20.4190  C     
39   C         6.4978    5.8197   24.1042  C     
40   C        19.1422    8.5843   21.9877  C     
41   C        14.9779   11.6325   16.2301  C     
42   C        16.4875   12.2664   18.0335  C     
43   C        14.0730    9.6751   27.1775  C     
44   C        16.4125   10.4797   26.6062  C     
45   C         6.9244   10.9431   27.4981  C     
46   C         7.1275   11.0290   24.9470  C     
47   C        19.4678   10.4353   20.4413  C     
48   C        15.2756   12.8390   15.5667  C     
49   C        19.8893    9.2049   20.9705  C     
50   C        16.7860   13.4727   17.3644  C     
51   C        16.1708   13.7599   16.1309  C     
52   H        15.8336   10.0780   23.4205  H     
53   H        14.1011    6.6322   24.9039  H     
54   H        15.5934    8.0331   25.5077  H     
55   H         5.4757    8.5527   24.4788  H     
56   H        11.5142    6.7295   26.4928  H     
57   H        10.5256    5.2808   26.4362  H     
58   H         4.7722    8.9226   27.3242  H     
59   H         8.4780    5.4062   25.6594  H     
60   H        11.6318    7.3908   23.4887  H     
61   H        11.0710    4.9345   24.0431  H     
62   H         7.6024    7.6434   24.0618  H     
63   H         4.3659   10.9376   25.0684  H     
64   H         4.1475   11.1776   26.7932  H     
65   H        13.1468   10.2326   17.8150  H     
66   H        17.2182    9.6573   18.7995  H     
67   H         2.0628    7.0511   26.0407  H     
68   H         3.5972    6.8115   26.6978  H     
69   H        14.6188   10.9237   25.5068  H     
70   H        12.5720    8.2687   19.0410  H     
71   H        16.6412    7.6858   20.0230  H     
72   H        12.3102    3.9108   25.5083  H     
73   H        13.6487    5.2432   22.6420  H     
74   H        12.0585    5.5415   21.8936  H     
75   H         6.0436   12.3924   26.1919  H     
76   H        17.9779   11.9339   20.6016  H     
77   H        15.0307    6.0007   20.7221  H     
78   H        13.5162    5.9582   19.7949  H     
79   H         6.2250    5.0143   24.7924  H     
80   H         7.0823    5.4000   23.2834  H     
81   H         5.5857    6.2456   23.6806  H     
82   H        19.4704    7.6961   22.3740  H     
83   H        14.3258   10.9739   15.7958  H     
84   H        16.9241   12.0918   18.9467  H     
85   H        13.0816    9.4307   26.7943  H     
86   H        13.9659   10.5118   27.8708  H     
87   H        14.4508    8.8134   27.7301  H     
88   H        16.8861    9.6492   27.1336  H     
89   H        16.2815   11.3078   27.3048  H     
90   H        17.0834   10.8173   25.8150  H     
91   H         6.3028   11.2158   28.3574  H     
92   H         7.8685   11.4913   27.5719  H     
93   H         7.1429    9.8733   27.5438  H     
94   H         7.4592    9.9866   24.9434  H     
95   H         8.0121   11.6736   25.0048  H     
96   H         6.5981   11.2439   24.0114  H     
97   H        20.0078   10.9019   19.7082  H     
98   H        14.8246   13.0480   14.6785  H     
99   H        20.7470    8.7682   20.6251  H     
100  H        17.4343   14.1435   17.7889  H     
101  H        16.3760   14.6447   15.6536  H     
@<TRIPOS>BOND
     1    1    5 am
     2    1    6 1
     3    1   17 2
     4    2    3 am
     5    2    6 1
     6    3   16 1
     7    3   19 2
     8    4    7 am
     9    4   15 1
    10    4   20 2
    11    5   13 1
    12    6   29 1
    13    7   10 1
    14    8    9 1
    15    8   12 am
    16    8   22 2
    17    9   14 1
    18   10   11 1
    19   10   24 1
    20   11   23 2
    21   11   28 am
    22   12   15 1
    23   13   14 1
    24   13   35 1
    25   14   33 1
    26   15   39 1
    27   16   18 1
    28   16   40 2
    29   18   37 2
    30   21   25 1
    31   21   26 1
    32   21   27 2
    33   24   36 1
    34   25   41 1
    35   25   42 2
    36   26   31 2
    37   27   32 1
    38   29   43 1
    39   29   44 1
    40   30   35 1
    41   30   38 1
    42   31   34 1
    43   32   34 2
    44   34   38 1
    45   36   45 1
    46   36   46 1
    47   37   47 1
    48   40   49 1
    49   41   48 2
    50   42   50 1
    51   47   49 2
    52   48   51 1
    53   50   51 2
    54    2   52 1
    55    5   53 1
    56    6   54 1
    57    7   55 1
    58    9   56 1
    59    9   57 1
    60   10   58 1
    61   12   59 1
    62   13   60 1
    63   14   61 1
    64   15   62 1
    65   24   63 1
    66   24   64 1
    67   26   65 1
    68   27   66 1
    69   28   67 1
    70   28   68 1
    71   29   69 1
    72   31   70 1
    73   32   71 1
    74   33   72 1
    75   35   73 1
    76   35   74 1
    77   36   75 1
    78   37   76 1
    79   38   77 1
    80   38   78 1
    81   39   79 1
    82   39   80 1
    83   39   81 1
    84   40   82 1
    85   41   83 1
    86   42   84 1
    87   43   85 1
    88   43   86 1
    89   43   87 1
    90   44   88 1
    91   44   89 1
    92   44   90 1
    93   45   91 1
    94   45   92 1
    95   45   93 1
    96   46   94 1
    97   46   95 1
    98   46   96 1
    99   47   97 1
   100   48   98 1
   101   49   99 1
   102   50  100 1
   103   51  101 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 13.2416
  Crash		| -2.4629
  Polar		| 8.3239
  FragIndex	| 1
  FragRMSD	| 0.346