#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:14Z

@<TRIPOS>MOLECULE
2724161
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -1.054694   -1.569577    1.075490 C.3      1 SUBUNIT    0.0000
      2 C1           -0.330906   -0.342468    0.604076 C.2      1 SUBUNIT    0.0000
      3 C2            0.403703    0.350818    1.480282 C.2      1 SUBUNIT    0.0000
      4 C3            1.144288    1.605001    1.100005 C.3      1 SUBUNIT    0.0000
      5 C4            0.540028    2.257039   -0.160193 C.3      1 SUBUNIT    0.0000
      6 C5            0.508877    1.204290   -1.258977 C.3      1 SUBUNIT    0.0000
      7 C6           -0.482189    0.088365   -0.846495 C.3      1 SUBUNIT    0.0000
      8 C7            1.412459    3.462777   -0.584287 C.3      1 SUBUNIT    0.0000
      9 C8            2.855658    3.000533   -0.878732 C.3      1 SUBUNIT    0.0000
     10 C9            1.431217    4.513398    0.542908 C.3      1 SUBUNIT    0.0000
     11 O10          -0.793814    2.707924    0.096419 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    5   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
2.188660

@<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