#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:00Z

@<TRIPOS>MOLECULE
82229
   11    12     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -0.259743    2.222760   -1.136736 C.3      1 SUBUNIT    0.0000
      2 C1            0.069066    1.370839    0.106864 C.3      1 SUBUNIT    0.0000
      3 C2            1.557996    1.429265    0.575236 C.3      1 SUBUNIT    0.0000
      4 C3            2.483967    0.891096   -0.561946 C.3      1 SUBUNIT    0.0000
      5 C4            2.241642   -0.648453   -0.525071 C.3      1 SUBUNIT    0.0000
      6 C5            1.089144   -0.769857    0.478038 C.3      1 SUBUNIT    0.0000
      7 C6            1.560446    0.237989    1.578118 C.3      1 SUBUNIT    0.0000
      8 C7           -0.063862   -0.063720   -0.108744 C.2      1 SUBUNIT    0.0000
      9 O8           -1.056183   -0.613922   -0.597973 O.2      1 SUBUNIT    0.0000
     10 C9            0.806550   -2.226014    0.886331 C.3      1 SUBUNIT    0.0000
     11 C10          -0.890409    1.785603    1.241660 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    2   11 1
     2    6   10 1
     3    8    9 2
     4    8    2 1
     5    6    8 1
     6    7    3 1
     7    6    7 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
59.031994

@<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