#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:00Z

@<TRIPOS>MOLECULE
111274
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            1.233707    4.390323   -0.723487 C.3      1 SUBUNIT    0.0000
      2 C1            0.156175    3.474858   -0.214266 C.2      1 SUBUNIT    0.0000
      3 C2           -1.117907    3.857371   -0.268552 C.2      1 SUBUNIT    0.0000
      4 C3            0.513816    2.131042    0.361491 C.3      1 SUBUNIT    0.0000
      5 C4            1.867707    1.569867   -0.095546 C.3      1 SUBUNIT    0.0000
      6 C5            2.062088    0.251719    0.650279 C.3      1 SUBUNIT    0.0000
      7 C6            1.003317   -0.738259    0.123100 C.3      1 SUBUNIT    0.0000
      8 C7           -0.398568   -0.174085    0.258623 C.2      1 SUBUNIT    0.0000
      9 C8           -0.624682    1.141315    0.340074 C.2      1 SUBUNIT    0.0000
     10 C9            1.101935   -2.089773    0.853747 C.3      1 SUBUNIT    0.0000
     11 O10           1.249065   -0.960808   -1.267773 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    7   11 1
     2    7   10 1
     3    9    4 1
     4    8    9 2
     5    7    8 1
     6    6    7 1
     7    5    6 1
     8    4    5 1
     9    2    4 1
    10    2    3 2
    11    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
11.894896

@<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