@<TRIPOS>MOLECULE
BindingDB_14217
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.6651   15.1829    1.7062  C     
2    C        45.5999   14.7749    2.6779  C     
3    C        44.1011   16.4472    1.5210  C     
4    O        44.5242   17.5365    2.2024  O     
5    O        43.1798   16.6470    0.5582  O     
6    O        46.0648   15.5502    3.7063  O     
7    C        47.2262   16.3350    3.3777  C     
8    C        47.8005   16.8518    4.6216  C     
9    O        49.1364   17.0208    4.7324  O     
10   O        47.0320   17.5467    5.4868  O     
11   S        44.2848   13.8027    0.7387  S     
12   C        45.9233   13.4113    2.5787  C     
13   C        45.2946   12.6941    1.5737  C     
14   C        46.4963   10.9275    2.5003  C     
15   C        45.5869   11.3219    1.5107  C     
16   S        46.9126   12.3086    3.4435  S     
17   H        47.9898   15.7224    2.8793  H     
18   H        46.9610   17.1769    2.7251  H     
19   H        46.8282    9.9800    2.6661  H     
20   H        45.1593   10.6844    0.8377  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1   11 1
     4    2    6 1
     5    2   12 1
     6    3    4 2
     7    3    5 1
     8    6    7 1
     9    7    8 1
    10    8    9 2
    11    8   10 1
    12   11   13 1
    13   12   13 2
    14   12   16 1
    15   13   15 1
    16   14   15 2
    17   14   16 1
    18    7   17 1
    19    7   18 1
    20   14   19 1
    21   15   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2003
  Crash		| -0.4079
  Polar		| 7.2931
  FragIndex	| 1
  FragRMSD	| 0.825