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

@<TRIPOS>MOLECULE
8582
   23    25     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1            4.094823    1.437556    3.349428 C.2      1 SUBUNIT    0.0000
      2 N1            4.949584    2.354411    3.641559 N.2      1 SUBUNIT    0.0000
      3 C2            4.663815    3.720247    3.401195 C.2      1 SUBUNIT    0.0000
      4 O3            5.477439    4.608015    3.679804 O.2      1 SUBUNIT    0.0000
      5 C4            3.394992    4.029619    2.822273 C.2      1 SUBUNIT    0.0000
      6 C5            2.551957    3.083047    2.538501 C.2      1 SUBUNIT    0.0000
      7 N6            2.827734    1.753622    2.774693 N.pl3    1 SUBUNIT    0.0000
      8 N7            1.449986    3.666109    2.006370 N.pl3    1 SUBUNIT    0.0000
      9 C8            1.676865    5.072886    1.996431 C.2      1 SUBUNIT    0.0000
     10 N9            2.851968    5.283457    2.482540 N.2      1 SUBUNIT    0.0000
     11 C10           0.231420    2.992999    1.609953 C.3      1 SUBUNIT    0.0000
     12 C11          -0.336604    3.569556    0.281694 C.3      1 SUBUNIT    0.0000
     13 C12           0.624833    2.910202   -0.700107 C.3      1 SUBUNIT    0.0000
     14 C13           0.396131    1.505627   -0.148906 C.3      1 SUBUNIT    0.0000
     15 O14           0.552074    1.602573    1.292348 O.3      1 SUBUNIT    0.0000
     16 C15           1.287748    0.424489   -0.778362 C.3      1 SUBUNIT    0.0000
     17 O16           1.026024   -0.888866   -0.226403 O.3      1 SUBUNIT    0.0000
     18 P17          -0.396225   -1.442249   -0.597327 P.3      1 SUBUNIT    0.0000
     19 O18          -0.462586   -2.769035   -0.222771 O.2      1 SUBUNIT    0.0000
     20 O19          -0.604791   -1.338424   -2.129366 O.3      1 SUBUNIT    0.0000
     21 O20          -1.531117   -0.674629    0.137665 O.3      1 SUBUNIT    0.0000
     22 O21           1.969060    3.333455   -0.476901 O.3      1 SUBUNIT    0.0000
     23 O22          -1.617072    2.985816    0.021477 O.3      1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1   12   23 1
     2   13   22 1
     3   18   21 1
     4   18   20 1
     5   18   19 2
     6   17   18 1
     7   16   17 1
     8   14   16 1
     9   15   11 1
    10   14   15 1
    11   13   14 1
    12   12   13 1
    13   11   12 1
    14    8   11 1
    15   10    5 1
    16    9   10 2
    17    8    9 1
    18    6    8 1
    19    7    1 1
    20    6    7 1
    21    5    6 2
    22    3    5 1
    23    3    4 2
    24    2    3 1
    25    1    2 2
@<SCITEGIC>MOL_PROPERTY
Clean Energy
SciTegic.value.DoubleValue
48.860565

@<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
18 0
19 0
20 0
21 0
22 0
23 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
18 0.00
19 0.00
20 0.00
21 0.00
22 0.00
23 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
18 1.00
19 1.00
20 1.00
21 1.00
22 1.00
23 1.00