#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:05Z

@<TRIPOS>MOLECULE
12304610
   11    12     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -0.533392    0.445930    1.087038 C.3      1 SUBUNIT    0.0000
      2 C1            0.613668    0.751985    0.108945 C.3      1 SUBUNIT    0.0000
      3 C2            0.274670    0.372474   -1.358125 C.3      1 SUBUNIT    0.0000
      4 C3            1.083959    1.336333   -2.354686 C.3      1 SUBUNIT    0.0000
      5 C4            1.696081    0.055632   -1.930695 C.3      1 SUBUNIT    0.0000
      6 C5            2.719422    0.199317   -0.769168 C.3      1 SUBUNIT    0.0000
      7 C6            1.816505   -0.121068    0.399882 C.3      1 SUBUNIT    0.0000
      8 O7            2.411501    0.135751    1.672965 O.3      1 SUBUNIT    0.0000
      9 C8            1.850695   -1.079577   -2.980851 C.3      1 SUBUNIT    0.0000
     10 C9            1.840964   -2.473728   -2.317098 C.3      1 SUBUNIT    0.0000
     11 C10           3.170957   -0.889538   -3.749902 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    9   11 1
     2    9   10 1
     3    5    9 1
     4    7    8 1
     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
70.360435

@<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