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

@<TRIPOS>MOLECULE
18827
    9     8     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -1.020924   -1.513512    1.709074 C.3      1 SUBUNIT    0.0000
      2 C1           -0.303911   -0.523752    2.649165 C.3      1 SUBUNIT    0.0000
      3 C2            0.674371    0.349036    1.838938 C.3      1 SUBUNIT    0.0000
      4 C3           -0.104046    1.159572    0.778087 C.3      1 SUBUNIT    0.0000
      5 C4            0.839584    2.052952   -0.094052 C.3      1 SUBUNIT    0.0000
      6 C5            1.806337    1.236924   -1.021654 C.3      1 SUBUNIT    0.0000
      7 C6            1.074179    0.426929   -2.070886 C.2      1 SUBUNIT    0.0000
      8 C7           -0.008993    0.909067   -2.681126 C.2      1 SUBUNIT    0.0000
      9 O8            2.735149    0.418255   -0.303758 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    6    9 1
     2    7    8 2
     3    6    7 1
     4    5    6 1
     5    4    5 1
     6    3    4 1
     7    2    3 1
     8    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
3.469654

@<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

@<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

@<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