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

@<TRIPOS>MOLECULE
442495
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -1.354879   -0.571907   -2.059091 C.3      1 SUBUNIT    0.0000
      2 C1           -0.943708   -1.567666   -0.940171 C.3      1 SUBUNIT    0.0000
      3 C2            0.547574   -1.895463   -1.031638 C.3      1 SUBUNIT    0.0000
      4 C3            1.393412   -0.594294   -0.982192 C.3      1 SUBUNIT    0.0000
      5 C4            1.006100    0.339818    0.158397 C.2      1 SUBUNIT    0.0000
      6 C5            1.864690    1.337084    0.457576 C.2      1 SUBUNIT    0.0000
      7 C6            3.140702    1.462111   -0.333486 C.3      1 SUBUNIT    0.0000
      8 C7            1.617789    2.348267    1.549877 C.3      1 SUBUNIT    0.0000
      9 C8           -0.315444    0.116049    0.877504 C.2      1 SUBUNIT    0.0000
     10 O9           -0.658998    0.805051    1.844129 O.2      1 SUBUNIT    0.0000
     11 C10          -1.236092   -1.015937    0.472541 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   11    2 1
     2    9   11 1
     3    9   10 2
     4    5    9 1
     5    6    8 1
     6    6    7 1
     7    5    6 2
     8    4    5 1
     9    3    4 1
    10    2    3 1
    11    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
6.848171

@<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