#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:01Z

@<TRIPOS>MOLECULE
12072
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            4.669007   -0.467014   -0.857188 C.3      1 SUBUNIT    0.0000
      2 C1            3.147767   -0.292774   -0.695571 C.3      1 SUBUNIT    0.0000
      3 C2            2.704322   -1.104182    0.582140 C.3      1 SUBUNIT    0.0000
      4 C3            1.234745   -0.809904    1.016986 C.3      1 SUBUNIT    0.0000
      5 C4            0.546956   -0.043393   -0.097419 C.3      1 SUBUNIT    0.0000
      6 C5            1.233853    1.309176   -0.449858 C.3      1 SUBUNIT    0.0000
      7 C6            2.789163    1.178432   -0.469701 C.3      1 SUBUNIT    0.0000
      8 O7            3.360488    1.550303    0.790018 O.3      1 SUBUNIT    0.0000
      9 C8           -0.937520    0.124372    0.112863 C.2      1 SUBUNIT    0.0000
     10 C9           -1.584069    1.135198   -0.464862 C.2      1 SUBUNIT    0.0000
     11 C10          -1.695843   -0.856285    0.963093 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    9   11 1
     2    9   10 2
     3    5    9 1
     4    7    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 1
    11    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
22.056423

@<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