#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:15Z

@<TRIPOS>MOLECULE
12810
   12    12     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -2.359663   -1.353052    2.454106 C.3      1 SUBUNIT    0.0000
      2 C1           -2.827590   -2.532604    1.566724 C.3      1 SUBUNIT    0.0000
      3 C2           -2.253283   -2.519771    0.100088 C.3      1 SUBUNIT    0.0000
      4 C3           -2.857095   -1.419648   -0.858651 C.3      1 SUBUNIT    0.0000
      5 C4           -2.415804    0.059953   -0.605286 C.3      1 SUBUNIT    0.0000
      6 C5           -0.904932    0.286605   -0.891780 C.3      1 SUBUNIT    0.0000
      7 C6           -0.552483    1.773410   -0.720210 C.3      1 SUBUNIT    0.0000
      8 C7            0.930595    1.916891   -1.021708 C.3      1 SUBUNIT    0.0000
      9 C8            1.720767    1.217808    0.091578 C.3      1 SUBUNIT    0.0000
     10 C9            1.144582   -0.146405    0.390472 C.2      1 SUBUNIT    0.0000
     11 O10           1.768637   -0.912873    1.132303 O.2      1 SUBUNIT    0.0000
     12 O11          -0.096455   -0.528501   -0.071470 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   12    6 1
     2   10   12 1
     3   10   11 2
     4    9   10 1
     5    8    9 1
     6    7    8 1
     7    6    7 1
     8    5    6 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
7.885694

@<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
12 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
12 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
12 1.00