@<TRIPOS>MOLECULE
BindingDB_11391
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -2.7603    4.1102   14.5681  C     
2    C        -2.5777    5.2328   13.8241  C     
3    N        -3.5402    6.2168   13.7504  N     
4    C        -3.2564    7.5243   13.4485  C     
5    C        -3.6765    8.0919   12.2237  C     
6    C        -3.3788    9.4334   11.9195  C     
7    C        -2.6532   10.2177   12.8345  C     
8    C        -2.2143    9.6623   14.0546  C     
9    C        -2.5332    8.3242   14.3641  C     
10   S        -5.1604    5.9460   14.1670  S     
11   O        -5.7028    6.9663   15.2591  O     
12   O        -6.1349    5.7808   12.9200  O     
13   C        -3.9609    3.7111   15.1479  C     
14   C        -5.1343    4.4532   15.0117  C     
15   C        -4.1644    2.5076   15.8593  C     
16   C        -5.4821    2.2954   16.2879  C     
17   S        -6.4320    3.6330   15.7770  S     
18   N        -7.6808    1.1063   17.6770  N     
19   S        -6.1072    0.9188   17.1302  S     
20   O        -6.0173   -0.4029   16.2535  O     
21   O        -5.2153    0.6618   18.4185  O     
22   C        -1.3248    5.4204   13.0545  C     
23   C        -1.0859    3.0549   10.7331  C     
24   C        -0.9644    3.0231   12.2806  C     
25   C         0.8868    4.6512   12.1115  C     
26   C         0.6988    4.6671   10.5719  C     
27   N        -0.3648    4.2789   12.8557  N     
28   O         0.1683    3.4065   10.1181  O     
29   O        -1.5570   10.4348   14.9735  O     
30   C        -0.3188   10.9776   14.4843  C     
31   H        -1.9974    3.4872   14.6943  H     
32   H        -4.1953    7.5275   11.5463  H     
33   H        -3.6910    9.8385   11.0345  H     
34   H        -2.4516   11.1958   12.6160  H     
35   H        -2.2381    7.9321   15.2620  H     
36   H        -3.4173    1.8291   16.0326  H     
37   H        -8.4014    1.2327   17.0409  H     
38   H        -7.8762    1.0060   18.6218  H     
39   H        -1.5971    5.7837   12.0638  H     
40   H        -0.7880    6.2247   13.5580  H     
41   H        -1.3743    2.0645   10.3745  H     
42   H        -1.8614    3.7587   10.4231  H     
43   H        -1.9511    2.8146   12.6927  H     
44   H        -0.3252    2.1859   12.5649  H     
45   H         1.6562    3.9118   12.3510  H     
46   H         1.2723    5.6210   12.4385  H     
47   H         0.0404    5.4862   10.2719  H     
48   H         1.6682    4.8226   10.0923  H     
49   H        -0.0273    4.0527   13.7915  H     
50   H         0.3865   10.1869   14.2111  H     
51   H         0.1286   11.5702   15.2835  H     
52   H        -0.4846   11.6324   13.6258  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1   13 1
     3    2    3 1
     4    2   22 1
     5    3    4 1
     6    3   10 1
     7    4    5 2
     8    4    9 1
     9    5    6 1
    10    6    7 2
    11    7    8 1
    12    8    9 2
    13    8   29 1
    14   10   11 2
    15   10   12 2
    16   10   14 1
    17   13   14 2
    18   13   15 1
    19   14   17 1
    20   15   16 2
    21   16   17 1
    22   16   19 1
    23   18   19 am
    24   19   20 2
    25   19   21 2
    26   22   27 1
    27   23   24 1
    28   23   28 1
    29   24   27 1
    30   25   26 1
    31   25   27 1
    32   26   28 1
    33   29   30 1
    34    1   31 1
    35    5   32 1
    36    6   33 1
    37    7   34 1
    38    9   35 1
    39   15   36 1
    40   18   37 1
    41   18   38 1
    42   22   39 1
    43   22   40 1
    44   23   41 1
    45   23   42 1
    46   24   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   30   50 1
    54   30   51 1
    55   30   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.7759
  Crash		| -2.2358
  Polar		| 6.3210
  FragIndex	| 1
  FragRMSD	| 0.852