@<TRIPOS>MOLECULE
BindingDB_13995
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.9240   31.4693   19.8496  C     
2    C        26.7579   31.6776   20.2697  C     
3    O        28.7108   31.4329   21.1819  O     
4    N        27.4339   31.5598   21.4238  N     
5    C        25.3553   31.7838   20.2017  C     
6    O        24.7099   31.9827   19.0358  O     
7    O        24.6208   31.6770   21.3373  O     
8    C        30.1198   31.2395   19.1379  C     
9    C        30.0738   31.2326   17.7184  C     
10   C        31.2402   30.8820   17.0084  C     
11   C        32.4160   30.5285   17.6860  C     
12   C        32.4802   30.5393   19.0970  C     
13   C        31.3221   30.9163   19.8189  C     
14   C        36.0604   30.3192   19.1563  C     
15   O        36.1145   29.6706   17.8543  O     
16   C        35.7760   30.2540   16.6393  C     
17   C        35.7934   29.4563   15.4508  C     
18   C        35.3467   31.5978   16.5418  C     
19   C        34.9432   32.1506   15.3160  C     
20   C        34.9695   31.3668   14.1522  C     
21   C        35.3993   30.0362   14.2102  C     
22   C        36.1528   28.0798   15.4916  C     
23   O        37.3491   27.6877   15.9899  O     
24   O        35.2851   27.1432   15.0278  O     
25   C        35.4779   25.7330   14.9543  C     
26   O        35.4429   29.3649   13.0267  O     
27   C        34.7827   30.9444   19.4467  C     
28   C        33.6904   30.2070   19.6989  C     
29   C        27.6907   31.6251   19.2362  C     
30   C        27.5072   31.5646   17.7731  C     
31   C        28.8404   31.6170   16.9661  C     
32   H        31.2307   30.8583   15.9805  H     
33   H        33.2272   30.2594   17.1272  H     
34   H        31.3503   30.9094   20.8437  H     
35   H        36.2821   29.5663   19.9183  H     
36   H        36.8559   31.0697   19.2057  H     
37   H        35.2955   32.1865   17.3695  H     
38   H        34.6316   33.1212   15.2664  H     
39   H        34.6780   31.7754   13.2629  H     
40   H        36.3330   25.5036   14.3120  H     
41   H        34.5867   25.2697   14.5359  H     
42   H        35.6420   25.3360   15.9539  H     
43   H        36.3537   29.4758   12.6832  H     
44   H        34.6696   31.8988   19.1881  H     
45   H        33.8256   29.2488   19.9325  H     
46   H        26.9915   30.6260   17.5547  H     
47   H        26.8602   32.3841   17.4570  H     
48   H        28.9896   32.6387   16.6056  H     
49   H        28.7249   30.9728   16.0860  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    8 1
     3    1   29 2
     4    2    4 2
     5    2    5 1
     6    2   29 1
     7    3    4 1
     8    5    6 2
     9    5    7 1
    10    8    9 2
    11    8   13 1
    12    9   10 1
    13    9   31 1
    14   10   11 2
    15   11   12 1
    16   12   13 2
    17   12   28 1
    18   14   15 1
    19   14   27 1
    20   15   16 1
    21   16   17 1
    22   16   18 2
    23   17   21 2
    24   17   22 1
    25   18   19 1
    26   19   20 2
    27   20   21 1
    28   21   26 1
    29   22   23 2
    30   22   24 1
    31   24   25 1
    32   27   28 2
    33   29   30 1
    34   30   31 1
    35   10   32 1
    36   11   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   18   37 1
    41   19   38 1
    42   20   39 1
    43   25   40 1
    44   25   41 1
    45   25   42 1
    46   26   43 1
    47   27   44 1
    48   28   45 1
    49   30   46 1
    50   30   47 1
    51   31   48 1
    52   31   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.8283
  Crash		| -2.4016
  Polar		| 1.3519
  FragIndex	| 1
  FragRMSD	| 1.150