@<TRIPOS>MOLECULE
BindingDB_50181996
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N         0.4162   11.8784    3.8939  N     
2    C        -0.0834   11.5163    5.0999  C     
3    N         0.7109   10.8220    5.9618  N     
4    C         1.6770   11.5663    3.5189  C     
5    C         2.5222   10.8849    4.4123  C     
6    C         2.0051   10.4836    5.6779  C     
7    N         2.8342    9.8012    6.5502  N     
8    C         4.1344    9.6076    6.2227  C     
9    C         4.6331   10.0014    5.0150  C     
10   C         3.8430   10.5945    4.1070  C     
11   C         2.3620    9.2902    7.7495  C     
12   C         1.7067   10.0761    8.7245  C     
13   C         1.3920    9.5036    9.9741  C     
14   C         1.7015    8.1589   10.2402  C     
15   C         2.3378    7.4038    9.2382  C     
16   N         2.6399    7.9928    8.0565  N     
17   N        -1.3405   11.9354    5.3628  N     
18   C        -2.0949   11.7392    6.4797  C     
19   C        -2.1091   10.5373    7.2229  C     
20   C        -2.9599   10.3834    8.3333  C     
21   C        -3.8717   11.4142    8.6701  C     
22   C        -3.8711   12.6192    7.9318  C     
23   C        -2.9765   12.7764    6.8534  C     
24   O        -4.6986   11.2974    9.7557  O     
25   C        -5.7519   10.3332    9.6000  C     
26   O        -2.9013    9.2014    9.0199  O     
27   C        -2.1095    9.2583   10.2164  C     
28   O        -4.6735   13.6604    8.3230  O     
29   C        -5.7883   13.9260    7.4458  C     
30   O         4.9393    9.1237    7.0106  O     
31   H         2.0010   11.8571    2.5932  H     
32   H         5.5898    9.8407    4.7996  H     
33   H         4.2252   10.8580    3.2274  H     
34   H         1.4965   11.0572    8.5429  H     
35   H         0.9180   10.0606   10.6942  H     
36   H         1.4647    7.7409   11.1417  H     
37   H         2.5722    6.4236    9.4027  H     
38   H        -1.7388   12.5059    4.6893  H     
39   H        -1.5183    9.7524    6.9466  H     
40   H        -2.9762   13.6551    6.3302  H     
41   H        -6.3967   10.5773    8.7542  H     
42   H        -6.3583   10.3467   10.5026  H     
43   H        -5.3626    9.3253    9.4743  H     
44   H        -1.1978    9.8593   10.0902  H     
45   H        -1.8167    8.2359   10.4820  H     
46   H        -2.6931    9.6702   11.0437  H     
47   H        -5.4521   14.2276    6.4496  H     
48   H        -6.3634   14.7506    7.8733  H     
49   H        -6.4484   13.0585    7.3603  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   17 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    7   11 1
    12    8    9 1
    13    8   30 2
    14    9   10 2
    15   11   12 2
    16   11   16 1
    17   12   13 1
    18   13   14 2
    19   14   15 1
    20   15   16 2
    21   17   18 1
    22   18   19 2
    23   18   23 1
    24   19   20 1
    25   20   21 2
    26   20   26 1
    27   21   22 1
    28   21   24 1
    29   22   23 2
    30   22   28 1
    31   24   25 1
    32   26   27 1
    33   28   29 1
    34    4   31 1
    35    9   32 1
    36   10   33 1
    37   12   34 1
    38   13   35 1
    39   14   36 1
    40   15   37 1
    41   17   38 1
    42   19   39 1
    43   23   40 1
    44   25   41 1
    45   25   42 1
    46   25   43 1
    47   27   44 1
    48   27   45 1
    49   27   46 1
    50   29   47 1
    51   29   48 1
    52   29   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4862
  Crash		| -2.5504
  Polar		| 2.1967
  FragIndex	| 1
  FragRMSD	| 0.427