#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:01Z

@<TRIPOS>MOLECULE
5355414
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            4.876985    2.767122   -0.102343 C.3      1 SUBUNIT    0.0000
      2 O1            4.471974    1.745712   -1.018324 O.3      1 SUBUNIT    0.0000
      3 C2            3.094164    1.558107   -0.935975 C.2      1 SUBUNIT    0.0000
      4 O3            2.442124    2.242906   -0.144315 O.2      1 SUBUNIT    0.0000
      5 C4            2.457574    0.537761   -1.806417 C.2      1 SUBUNIT    0.0000
      6 C5            1.152324    0.224868   -1.859796 C.2      1 SUBUNIT    0.0000
      7 C6            0.059865    0.830650   -1.060041 C.2      1 SUBUNIT    0.0000
      8 C7           -1.211578    0.467679   -1.168786 C.2      1 SUBUNIT    0.0000
      9 C8           -1.943854    1.293002   -0.224596 C.2      1 SUBUNIT    0.0000
     10 C9           -1.055817    2.085699    0.376186 C.2      1 SUBUNIT    0.0000
     11 O10           0.187420    1.809795   -0.131500 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   11    7 1
     2   10   11 1
     3    9   10 2
     4    8    9 1
     5    7    8 2
     6    6    7 1
     7    5    6 2
     8    3    5 1
     9    3    4 2
    10    2    3 1
    11    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
18.568857

@<SCITEGIC>ATOM_PROPERTY
Formal Charge
SciTegic.value.StringValue
1 0
2 0
3 0
4 0
5 0
6 0
7 0
8 0
9 0
10 0
11 0

@<SCITEGIC>ATOM_PROPERTY
pdb_tempFactor
SciTegic.value.DoubleValue
1 0.00
2 0.00
3 0.00
4 0.00
5 0.00
6 0.00
7 0.00
8 0.00
9 0.00
10 0.00
11 0.00

@<SCITEGIC>ATOM_PROPERTY
pdb_occupancy
SciTegic.value.DoubleValue
1 1.00
2 1.00
3 1.00
4 1.00
5 1.00
6 1.00
7 1.00
8 1.00
9 1.00
10 1.00
11 1.00