#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:08Z

@<TRIPOS>MOLECULE
126537
   11    12     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            0.313385    2.887936    2.452161 C.3      1 SUBUNIT    0.0000
      2 C1            1.073667    3.039117    1.104810 C.3      1 SUBUNIT    0.0000
      3 C2            0.193021    3.845877    0.100425 C.3      1 SUBUNIT    0.0000
      4 O3           -0.874066    2.901139   -0.337095 O.3      1 SUBUNIT    0.0000
      5 C4           -0.471348    1.641636    0.231845 C.3      1 SUBUNIT    0.0000
      6 C5            0.999951    1.733883    0.343973 C.3      1 SUBUNIT    0.0000
      7 C6            1.513698    0.505292    1.060529 C.3      1 SUBUNIT    0.0000
      8 C7            1.257182   -0.704190    0.118350 C.3      1 SUBUNIT    0.0000
      9 C8           -0.147005   -0.678549   -0.520672 C.2      1 SUBUNIT    0.0000
     10 C9           -0.930770    0.409264   -0.478280 C.2      1 SUBUNIT    0.0000
     11 C10          -0.631400   -1.892644   -1.257938 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    9   11 1
     2   10    5 1
     3    9   10 2
     4    8    9 1
     5    7    8 1
     6    6    7 1
     7    6    2 1
     8    5    6 1
     9    4    5 1
    10    3    4 1
    11    2    3 1
    12    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
26.317333

@<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