#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:06Z

@<TRIPOS>MOLECULE
261491
   11    12     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -2.096524    1.164398    0.927741 C.3      1 SUBUNIT    0.0000
      2 C1           -0.589773    0.885644    1.061641 C.3      1 SUBUNIT    0.0000
      3 C2            0.316433    1.827725    0.235912 C.3      1 SUBUNIT    0.0000
      4 C3            1.785828    1.536414    0.837561 C.3      1 SUBUNIT    0.0000
      5 C4            1.345792    0.920504   -0.442055 C.3      1 SUBUNIT    0.0000
      6 C5            0.885174   -0.554556   -0.364359 C.3      1 SUBUNIT    0.0000
      7 C6           -0.227902   -0.489686    0.619657 C.2      1 SUBUNIT    0.0000
      8 O7           -0.917491   -1.475600    0.902241 O.2      1 SUBUNIT    0.0000
      9 C8            2.117185    1.367080   -1.707688 C.3      1 SUBUNIT    0.0000
     10 C9            2.483544    2.863919   -1.616804 C.3      1 SUBUNIT    0.0000
     11 C10           1.239871    1.134182   -2.952142 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    9   11 1
     2    9   10 1
     3    5    9 1
     4    7    8 2
     5    7    2 1
     6    6    7 1
     7    5    6 1
     8    5    3 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
64.458725

@<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