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

@<TRIPOS>MOLECULE
12765315
   17    18     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            1.775374    0.812844    2.360779 C.3      1 SUBUNIT    0.0000
      2 C1            3.152902    1.011305    1.747271 C.3      1 SUBUNIT    0.0000
      3 C2            3.079290    0.889065    0.185184 C.3      1 SUBUNIT    0.0000
      4 C3            1.648417    1.182428   -0.390412 C.3      1 SUBUNIT    0.0000
      5 C4            1.092831    2.382698    0.391937 C.3      1 SUBUNIT    0.0000
      6 C5            0.844113    1.981048    1.894155 C.3      1 SUBUNIT    0.0000
      7 N6            0.740728    0.000287   -0.286940 N.pl3    1 SUBUNIT    0.0000
      8 S7           -0.813838    0.284771   -1.053841 S.o2     1 SUBUNIT    0.0000
      9 O8           -1.591863    1.378999   -0.347408 O.2      1 SUBUNIT    0.0000
     10 O9           -0.566435    0.696239   -2.492359 O.2      1 SUBUNIT    0.0000
     11 N10          -1.782595   -1.172875   -1.051027 N.pl3    1 SUBUNIT    0.0000
     12 C11          -2.220133   -1.559857    0.324709 C.3      1 SUBUNIT    0.0000
     13 C12          -1.048638   -1.921350    1.307593 C.3      1 SUBUNIT    0.0000
     14 C13          -0.499791   -3.375912    1.103976 C.3      1 SUBUNIT    0.0000
     15 C14          -0.775049   -3.848395   -0.314492 C.3      1 SUBUNIT    0.0000
     16 C15          -2.326053   -3.956224   -0.513633 C.3      1 SUBUNIT    0.0000
     17 C16          -3.107088   -2.805508    0.224973 C.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   17   12 1
     2   16   17 1
     3   15   16 1
     4   14   15 1
     5   13   14 1
     6   12   13 1
     7   11   12 1
     8    8   11 1
     9    8   10 2
    10    8    9 2
    11    7    8 1
    12    4    7 1
    13    6    1 1
    14    5    6 1
    15    4    5 1
    16    3    4 1
    17    2    3 1
    18    1    2 1
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
31.277246

@<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
13 0
14 0
15 0
16 0
17 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
13 0.00
14 0.00
15 0.00
16 0.00
17 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
13 1.00
14 1.00
15 1.00
16 1.00
17 1.00