@<TRIPOS>MOLECULE
BindingDB_50181985
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N         0.5546   11.9265    3.7278  N     
2    C         0.0377   11.6890    4.9697  C     
3    N         0.7695   10.9710    5.8651  N     
4    C         1.7708   11.4575    3.3465  C     
5    C         2.5217   10.7166    4.2745  C     
6    C         1.9965   10.4927    5.5433  C     
7    N         2.8727    9.7281    6.2351  N     
8    C         3.8941    9.4785    5.4088  C     
9    C         3.7063   10.0604    4.2230  C     
10   N        -1.1913   12.1893    5.2403  N     
11   C        -1.9602   12.0291    6.3577  C     
12   C        -2.0320   10.8243    7.0973  C     
13   C        -2.9390   10.6580    8.1623  C     
14   C        -3.7786   11.7390    8.5340  C     
15   C        -3.7652   12.9272    7.7571  C     
16   C        -2.8433   13.0706    6.6999  C     
17   O        -4.6495   13.9371    8.0275  O     
18   C        -5.7606   13.9530    7.1130  C     
19   O        -4.6878   11.5727    9.5509  O     
20   C        -4.5100   12.4817   10.6573  C     
21   O        -3.0427    9.3803    8.6638  O     
22   C        -2.3693    9.1039    9.8968  C     
23   C         2.7189    9.2096    7.4940  C     
24   C         1.9110    9.8147    8.4916  C     
25   C         1.6828    9.1703    9.7096  C     
26   C         2.3036    7.9276    9.9920  C     
27   C         3.1635    7.3922    9.0052  C     
28   N         3.3309    8.0297    7.8264  N     
29   C         2.0064    7.2331   11.2573  C     
30   H         2.1153   11.6236    2.3980  H     
31   H         4.6937    8.9314    5.6328  H     
32   H         4.3100   10.0139    3.4339  H     
33   H        -1.5901   12.7255    4.5352  H     
34   H        -1.4733   10.0221    6.7965  H     
35   H        -2.8606   13.9314    6.1462  H     
36   H        -5.4305   14.0637    6.0745  H     
37   H        -6.3938   14.8040    7.3603  H     
38   H        -6.3601   13.0409    7.2059  H     
39   H        -3.5079   12.4166   11.0753  H     
40   H        -5.2220   12.2011   11.4367  H     
41   H        -4.7152   13.5183   10.3756  H     
42   H        -1.3344    9.4717    9.8829  H     
43   H        -2.3481    8.0234   10.0567  H     
44   H        -2.9230    9.5721   10.7284  H     
45   H         1.4747   10.7274    8.3244  H     
46   H         1.0730    9.6089   10.4027  H     
47   H         3.6586    6.5076    9.1681  H     
48   H         2.3110    7.8643   12.0935  H     
49   H         2.5305    6.2771   11.3374  H     
50   H         0.9324    7.0412   11.3322  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   10 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5    9 1
     9    6    7 1
    10    7    8 1
    11    7   23 1
    12    8    9 2
    13   10   11 1
    14   11   12 1
    15   11   16 2
    16   12   13 2
    17   13   14 1
    18   13   21 1
    19   14   15 2
    20   14   19 1
    21   15   16 1
    22   15   17 1
    23   17   18 1
    24   19   20 1
    25   21   22 1
    26   23   24 2
    27   23   28 1
    28   24   25 1
    29   25   26 2
    30   26   27 1
    31   26   29 1
    32   27   28 2
    33    4   30 1
    34    8   31 1
    35    9   32 1
    36   10   33 1
    37   12   34 1
    38   16   35 1
    39   18   36 1
    40   18   37 1
    41   18   38 1
    42   20   39 1
    43   20   40 1
    44   20   41 1
    45   22   42 1
    46   22   43 1
    47   22   44 1
    48   24   45 1
    49   25   46 1
    50   27   47 1
    51   29   48 1
    52   29   49 1
    53   29   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3639
  Crash		| -1.1001
  Polar		| 2.0758
  FragIndex	| 1
  FragRMSD	| 0.532