#	Created by:	Discovery Studio
#	Creation time:	2017-09-03T17:49:10Z

@<TRIPOS>MOLECULE
17100
   11    11     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1           -1.180266   -1.615045    1.192471 C.3      1 SUBUNIT    0.0000
      2 C1           -0.425579   -0.412202    0.706244 C.2      1 SUBUNIT    0.0000
      3 C2            0.408994    0.209641    1.546603 C.2      1 SUBUNIT    0.0000
      4 C3            1.187725    1.439791    1.156378 C.3      1 SUBUNIT    0.0000
      5 C4            0.545590    2.143762   -0.054415 C.3      1 SUBUNIT    0.0000
      6 C5            0.390945    1.116301   -1.163585 C.3      1 SUBUNIT    0.0000
      7 C6           -0.653800    0.071812   -0.715561 C.3      1 SUBUNIT    0.0000
      8 C7            1.450709    3.312526   -0.510770 C.3      1 SUBUNIT    0.0000
      9 C8            2.847608    2.781890   -0.899310 C.3      1 SUBUNIT    0.0000
     10 C9            1.593370    4.334733    0.633885 C.3      1 SUBUNIT    0.0000
     11 O10           0.856887    3.951520   -1.642981 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    8   11 1
     2    8   10 1
     3    8    9 1
     4    5    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
1.970233

@<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