#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:05Z

@<TRIPOS>MOLECULE
86753
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            0.309714   -1.743023    0.463102 C.3      1 SUBUNIT    0.0000
      2 C1            0.061815   -0.263766    0.416708 C.2      1 SUBUNIT    0.0000
      3 C2            0.461543    0.492355    1.450256 C.2      1 SUBUNIT    0.0000
      4 C3            0.275296    2.002264    1.499312 C.3      1 SUBUNIT    0.0000
      5 C4            0.107193    2.651077    0.097308 C.3      1 SUBUNIT    0.0000
      6 C5           -0.996214    1.815782   -0.611121 C.3      1 SUBUNIT    0.0000
      7 C6           -0.594456    0.335167   -0.824617 C.3      1 SUBUNIT    0.0000
      8 C7            1.466824    2.968321   -0.741619 C.3      1 SUBUNIT    0.0000
      9 C8            2.378019    1.775673   -1.146185 C.3      1 SUBUNIT    0.0000
     10 C9            2.360538    3.985367    0.018687 C.3      1 SUBUNIT    0.0000
     11 O10           2.902267    3.414063    1.213209 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   10   11 1
     2    8   10 1
     3    8    9 1
     4    5    8 1
     5    7    2 1
     6    6    7 1
     7    5    6 1
     8    4    5 1
     9    3    4 1
    10    2    3 2
    11    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
14.029779

@<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