@<TRIPOS>MOLECULE
BindingDB_15248
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -4.4611   11.1453  -19.4921  C     
2    O        -3.9048   11.9997  -20.1656  O     
3    N        -3.7929   10.0926  -19.0197  N     
4    N        -5.7198   11.4441  -19.2125  N     
5    C        -2.4749    9.7336  -19.2143  C     
6    C        -1.7151   10.1310  -20.3541  C     
7    C        -1.8469    8.9220  -18.2248  C     
8    C        -0.3567    9.8008  -20.4866  C     
9    C        -0.4846    8.5581  -18.4076  C     
10   C         0.2581    8.9977  -19.5148  C     
11   Cl        0.5254   10.3694  -21.8182  Cl    
12   N        -6.5243    9.5157  -18.0169  N     
13   N        -8.8002   10.8541  -17.4097  N     
14   C        -6.6505   10.7952  -18.4615  C     
15   C        -8.6572    9.5898  -16.9462  C     
16   C        -7.8464   11.4742  -18.1557  C     
17   C        -7.4753    8.8796  -17.2634  C     
18   O        -7.3884    7.5662  -16.8732  O     
19   O        -2.5925    8.5445  -17.1045  O     
20   C        -1.9233    7.9462  -15.9628  C     
21   C        -5.2750    7.6762  -15.5462  C     
22   C        -6.0967    6.9775  -16.6605  C     
23   C        -2.8167    7.6362  -14.7345  C     
24   C        -4.0794    6.8008  -15.0722  C     
25   C        -9.6181    9.0734  -16.2429  C     
26   N       -10.4431    8.5669  -15.6136  N     
27   H        -4.2768    9.5320  -18.3925  H     
28   H        -6.0114   12.2911  -19.5848  H     
29   H        -2.1406   10.6765  -21.1011  H     
30   H         0.0074    7.9792  -17.7275  H     
31   H         1.2410    8.7398  -19.6014  H     
32   H        -8.0102   12.4211  -18.4904  H     
33   H        -1.4867    6.9961  -16.2875  H     
34   H        -1.1399    8.6253  -15.6169  H     
35   H        -4.9240    8.6384  -15.9295  H     
36   H        -5.9195    7.8922  -14.6862  H     
37   H        -6.2871    5.9467  -16.3508  H     
38   H        -5.5137    6.9668  -17.5892  H     
39   H        -2.2145    7.0500  -14.0262  H     
40   H        -3.1134    8.5630  -14.2308  H     
41   H        -4.3943    6.2469  -14.1781  H     
42   H        -3.8166    6.0534  -15.8268  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    4 1
     4    3    5 1
     5    4   14 1
     6    5    6 1
     7    5    7 2
     8    6    8 2
     9    7    9 1
    10    7   19 1
    11    8   10 1
    12    8   11 1
    13    9   10 2
    14   12   14 1
    15   12   17 2
    16   13   15 2
    17   13   16 1
    18   14   16 2
    19   15   17 1
    20   15   25 1
    21   17   18 1
    22   18   22 1
    23   19   20 1
    24   20   23 1
    25   21   22 1
    26   21   24 1
    27   23   24 1
    28   25   26 3
    29    3   27 1
    30    4   28 1
    31    6   29 1
    32    9   30 1
    33   10   31 1
    34   16   32 1
    35   20   33 1
    36   20   34 1
    37   21   35 1
    38   21   36 1
    39   22   37 1
    40   22   38 1
    41   23   39 1
    42   23   40 1
    43   24   41 1
    44   24   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4297
  Crash		| -3.3352
  Polar		| 2.2544
  FragIndex	| 1
  FragRMSD	| 0.907