#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:04Z

@<TRIPOS>MOLECULE
222994
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -2.573430   -3.433732    1.725590 C.3      1 SUBUNIT    0.0000
      2 C1           -1.805931   -2.318928    1.077156 C.2      1 SUBUNIT    0.0000
      3 C2           -2.340659   -1.092724    1.033828 C.2      1 SUBUNIT    0.0000
      4 C3           -1.643444    0.024174    0.361499 C.2      1 SUBUNIT    0.0000
      5 O4           -2.206234    1.118656    0.250086 O.2      1 SUBUNIT    0.0000
      6 C5           -0.305199   -0.201653   -0.303209 C.3      1 SUBUNIT    0.0000
      7 C6            0.479164   -1.371608    0.353846 C.3      1 SUBUNIT    0.0000
      8 C7           -0.459891   -2.615499    0.428568 C.3      1 SUBUNIT    0.0000
      9 C8            1.231251   -0.997661    1.726820 C.3      1 SUBUNIT    0.0000
     10 C9            0.376564   -0.615476    2.964807 C.3      1 SUBUNIT    0.0000
     11 C10           2.222597    0.149279    1.454319 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    9   11 1
     2    9   10 1
     3    7    9 1
     4    8    2 1
     5    7    8 1
     6    6    7 1
     7    4    6 1
     8    4    5 2
     9    3    4 1
    10    2    3 2
    11    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
12.378105

@<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