@<TRIPOS>MOLECULE
BindingDB_50342008
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -32.2533  -24.9646   18.0447  C     
2    C       -31.5016  -23.9032   17.2060  C     
3    C       -30.0079  -24.1092   17.5631  C     
4    O       -29.9657  -25.1713   18.5328  O     
5    C       -31.2429  -25.2436   19.1787  C     
6    N       -29.1414  -24.3292   16.4146  N     
7    O       -32.5422  -26.1209   17.2574  O     
8    C       -31.4365  -26.5745   19.9804  C     
9    N       -30.2330  -27.4750   19.8632  N     
10   C       -30.3227  -28.3816   18.6632  C     
11   C       -29.0119  -29.1610   18.4356  C     
12   C       -28.6845  -30.0219   19.6804  C     
13   C       -28.5936  -29.1244   20.9483  C     
14   C       -29.8534  -28.2132   21.1192  C     
15   C       -27.4421  -30.7956   19.4543  C     
16   O       -26.2367  -30.1806   19.4479  O     
17   O       -27.4706  -32.1430   19.3281  O     
18   C       -29.1813  -25.5023   15.7140  C     
19   C       -28.4774  -25.6954   14.5757  C     
20   C       -27.6408  -24.6705   14.1741  C     
21   N       -27.5118  -23.5733   14.9229  N     
22   C       -28.2828  -23.3658   15.9948  C     
23   O       -28.1396  -22.2866   16.5559  O     
24   O       -27.0297  -24.7133   13.1188  O     
25   C       -28.5900  -26.9756   13.8798  C     
26   H       -33.1893  -24.5825   18.4521  H     
27   H       -31.6884  -24.0164   16.1202  H     
28   H       -31.8229  -22.8961   17.5164  H     
29   H       -29.6426  -23.2204   18.0791  H     
30   H       -31.2917  -24.4198   19.9070  H     
31   H       -33.2313  -25.8114   16.6243  H     
32   H       -31.6096  -26.3053   21.0355  H     
33   H       -32.3456  -27.1037   19.6469  H     
34   H       -29.4436  -26.8426   19.7042  H     
35   H       -31.1467  -29.0961   18.7914  H     
36   H       -30.5197  -27.7949   17.7632  H     
37   H       -29.1252  -29.7968   17.5502  H     
38   H       -28.2039  -28.4497   18.2426  H     
39   H       -29.4964  -30.7441   19.8288  H     
40   H       -28.4871  -29.7627   21.8278  H     
41   H       -27.6960  -28.5073   20.8769  H     
42   H       -29.6239  -27.4737   21.9005  H     
43   H       -30.6956  -28.8192   21.4693  H     
44   H       -29.7369  -26.2621   16.0469  H     
45   H       -26.8924  -22.8749   14.6510  H     
46   H       -28.2169  -27.7668   14.5351  H     
47   H       -28.0221  -27.0032   12.9462  H     
48   H       -29.6356  -27.1910   13.6371  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    7 1
     4    2    3 1
     5    3    4 1
     6    3    6 1
     7    4    5 1
     8    5    8 1
     9    6   18 1
    10    6   22 1
    11    8    9 1
    12    9   10 1
    13    9   14 1
    14   10   11 1
    15   11   12 1
    16   12   13 1
    17   12   15 1
    18   13   14 1
    19   15   16 1
    20   15   17 2
    21   18   19 2
    22   19   20 1
    23   19   25 1
    24   20   21 1
    25   20   24 2
    26   21   22 1
    27   22   23 2
    28    1   26 1
    29    2   27 1
    30    2   28 1
    31    3   29 1
    32    5   30 1
    33    7   31 1
    34    8   32 1
    35    8   33 1
    36    9   34 1
    37   10   35 1
    38   10   36 1
    39   11   37 1
    40   11   38 1
    41   12   39 1
    42   13   40 1
    43   13   41 1
    44   14   42 1
    45   14   43 1
    46   18   44 1
    47   21   45 1
    48   25   46 1
    49   25   47 1
    50   25   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.5851
  Crash		| -3.7614
  Polar		| 2.2300
  FragIndex	| 1
  FragRMSD	| 1.143