@<TRIPOS>MOLECULE
BindingDB_11421
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -3.2405    3.4299   14.3136  C     
2    C        -2.8920    4.4600   13.5014  C     
3    N        -3.7104    5.5610   13.3253  N     
4    S        -5.0517    5.8575   14.3190  S     
5    O        -4.8108    7.0044   15.3940  O     
6    O        -6.3751    6.0163   13.4528  O     
7    C        -4.3880    3.3429   15.0785  C     
8    C        -5.2946    4.3924   15.1783  C     
9    C        -4.7657    2.2141   15.8352  C     
10   C        -5.9725    2.3570   16.5240  C     
11   S        -6.5884    3.9279   16.2050  S     
12   N        -6.1309    1.0467   19.0607  N     
13   S        -6.7511    1.1720   17.5093  S     
14   O        -8.3040    1.4860   17.6033  O     
15   O        -6.6712   -0.2610   16.8339  O     
16   C        -1.5748    4.4364   12.8219  C     
17   C        -1.6268    1.9565   12.0263  C     
18   N        -0.8761    3.1786   12.4318  N     
19   C        -3.6174    6.4257   12.2580  C     
20   C        -3.5715    7.8269   12.4571  C     
21   C        -3.4929    8.7126   11.3608  C     
22   C        -3.4269    8.1902   10.0532  C     
23   C        -3.4872    6.8007    9.8376  C     
24   C        -3.6015    5.9246   10.9341  C     
25   O        -3.4063   10.0592   11.6026  O     
26   C        -4.6083   10.7933   11.3327  C     
27   C        -2.4696    2.0275   10.7294  C     
28   O        -1.6347    2.0235    9.5709  O     
29   H        -2.6503    2.6397   14.3745  H     
30   H        -4.2112    1.3533   15.8751  H     
31   H        -6.4284    1.6579   19.7531  H     
32   H        -5.4432    0.3868   19.2535  H     
33   H        -1.6227    5.0418   11.9190  H     
34   H        -0.8810    4.9355   13.4999  H     
35   H        -0.8941    1.1645   11.8972  H     
36   H        -2.2585    1.6299   12.8483  H     
37   H        -0.2928    3.4225   11.6298  H     
38   H        -0.2381    2.9270   13.1920  H     
39   H        -3.5900    8.2099   13.4045  H     
40   H        -3.3278    8.8209    9.2529  H     
41   H        -3.4515    6.4260    8.8891  H     
42   H        -3.6591    4.9178   10.7626  H     
43   H        -4.8118   10.8270   10.2563  H     
44   H        -4.4686   11.8207   11.6848  H     
45   H        -5.4729   10.3660   11.8533  H     
46   H        -3.1185    1.1451   10.6700  H     
47   H        -3.1015    2.9212   10.7181  H     
48   H        -1.4069    2.9662    9.4084  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    2    3 1
     4    2   16 1
     5    3    4 1
     6    3   19 1
     7    4    5 2
     8    4    6 2
     9    4    8 1
    10    7    8 2
    11    7    9 1
    12    8   11 1
    13    9   10 2
    14   10   11 1
    15   10   13 1
    16   12   13 am
    17   13   14 2
    18   13   15 2
    19   16   18 1
    20   17   18 1
    21   17   27 1
    22   19   20 2
    23   19   24 1
    24   20   21 1
    25   21   22 2
    26   21   25 1
    27   22   23 1
    28   23   24 2
    29   25   26 1
    30   27   28 1
    31    1   29 1
    32    9   30 1
    33   12   31 1
    34   12   32 1
    35   16   33 1
    36   16   34 1
    37   17   35 1
    38   17   36 1
    39   18   37 1
    40   18   38 1
    41   20   39 1
    42   22   40 1
    43   23   41 1
    44   24   42 1
    45   26   43 1
    46   26   44 1
    47   26   45 1
    48   27   46 1
    49   27   47 1
    50   28   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0599
  Crash		| -2.6669
  Polar		| 5.1347
  FragIndex	| 1
  FragRMSD	| 1.155