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

@<TRIPOS>MOLECULE
10582
   11    12     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            2.085991    2.808928    0.571218 C.3      1 SUBUNIT    0.0000
      2 C1            1.168788    1.571144    0.442614 C.3      1 SUBUNIT    0.0000
      3 C2            0.713912    1.113881    1.826397 C.3      1 SUBUNIT    0.0000
      4 C3           -0.028746   -0.266241    1.769104 C.3      1 SUBUNIT    0.0000
      5 C4           -1.066067   -0.265406    0.649490 C.2      1 SUBUNIT    0.0000
      6 C5           -1.168961    0.811300   -0.137453 C.2      1 SUBUNIT    0.0000
      7 C6           -0.287829    2.022247    0.123553 C.3      1 SUBUNIT    0.0000
      8 C7           -0.408184    2.165007    1.690963 C.3      1 SUBUNIT    0.0000
      9 C8           -2.174604    0.838750   -1.250839 C.3      1 SUBUNIT    0.0000
     10 O9           -2.096548    2.094758   -1.928438 O.3      1 SUBUNIT    0.0000
     11 C10           1.855759    0.526639   -0.490770 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    2   11 1
     2    9   10 1
     3    6    9 1
     4    8    3 1
     5    7    8 1
     6    7    2 1
     7    6    7 1
     8    5    6 2
     9    4    5 1
    10    3    4 1
    11    2    3 1
    12    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
30.557508

@<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