#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:11Z

@<TRIPOS>MOLECULE
9895
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            0.985281   -2.334298   -1.372112 C.3      1 SUBUNIT    0.0000
      2 C1            1.563009   -1.045028   -0.856115 C.2      1 SUBUNIT    0.0000
      3 C2            0.751240   -0.169630   -0.238105 C.2      1 SUBUNIT    0.0000
      4 C3            1.288027    1.172798    0.302060 C.3      1 SUBUNIT    0.0000
      5 C4            2.632723    1.533169   -0.353047 C.3      1 SUBUNIT    0.0000
      6 C5            3.568550    0.357083   -0.175490 C.3      1 SUBUNIT    0.0000
      7 C6            3.049567   -0.788138   -1.064364 C.3      1 SUBUNIT    0.0000
      8 C7            1.486820    1.014258    1.828715 C.3      1 SUBUNIT    0.0000
      9 C8            0.286449    2.331572    0.096125 C.3      1 SUBUNIT    0.0000
     10 C9           -0.678874   -0.555223   -0.076251 C.2      1 SUBUNIT    0.0000
     11 O10          -1.492751    0.135609    0.547825 O.2      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   10   11 2
     2    3   10 1
     3    4    9 1
     4    4    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
16.019266

@<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