@<TRIPOS>MOLECULE
BindingDB_22587
 33 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0332   27.7028   21.4840  C     
2    N        16.4387   28.8431   21.0795  N     
3    N        18.1365   27.9645   22.2243  N     
4    C        17.1904   29.8449   21.5460  C     
5    C        16.9334   31.2000   21.4378  C     
6    C        18.2738   29.3080   22.2338  C     
7    O        15.8592   31.5648   20.9814  O     
8    N        17.7875   32.1185   21.8692  N     
9    S        19.2714   31.7327   22.5897  S     
10   O        20.4883   32.0699   21.6143  O     
11   O        19.3978   32.3762   24.0404  O     
12   N        19.2430   30.0624   22.8050  N     
13   C        18.9286   26.9615   22.8914  C     
14   C        20.7801   26.6748   24.2246  C     
15   C        21.2826   26.4321   22.7873  C     
16   C        19.9824   26.3003   21.9729  C     
17   O        19.6316   24.9452   21.6935  O     
18   O        22.1470   25.2875   22.7234  O     
19   O        19.6155   27.4963   24.0408  O     
20   C        21.8302   27.3864   25.1270  C     
21   O        21.5403   28.7687   25.3389  O     
22   H        16.6581   26.7656   21.2904  H     
23   H        17.5592   33.0627   21.7804  H     
24   H        19.9645   29.6324   23.2866  H     
25   H        18.2177   26.1986   23.2607  H     
26   H        20.4972   25.7214   24.6976  H     
27   H        21.8397   27.3238   22.4287  H     
28   H        20.0860   26.8315   21.0200  H     
29   H        20.2278   24.6664   20.9596  H     
30   H        22.7221   25.4811   21.9512  H     
31   H        21.8759   26.8920   26.1107  H     
32   H        22.8357   27.3463   24.6857  H     
33   H        20.9875   28.7860   26.1721  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    2    4 1
     4    3    6 1
     5   13    3 1
     6    4    5 1
     7    4    6 2
     8    5    7 2
     9    5    8 1
    10    6   12 1
    11    8    9 1
    12    9   10 2
    13    9   11 2
    14    9   12 1
    15   13   16 1
    16   13   19 1
    17   14   15 1
    18   14   19 1
    19   14   20 1
    20   15   16 1
    21   15   18 1
    22   16   17 1
    23   20   21 1
    24    1   22 1
    25    8   23 1
    26   12   24 1
    27   13   25 1
    28   14   26 1
    29   15   27 1
    30   16   28 1
    31   17   29 1
    32   18   30 1
    33   20   31 1
    34   20   32 1
    35   21   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7076
  Crash		| -0.3288
  Polar		| 4.4835
  FragIndex	| 1
  FragRMSD	| 1.449