#	Created by:	Discovery Studio
#	Creation time:	Fri May 18 13:05:51 India Standard Time 2018

@<TRIPOS>MOLECULE
53422899
   21    20     0 0 0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 O1            2.850300    0.449600    0.413000 O.3      1 SUBUNIT    0.0000
      2 O2            1.989200   -1.595300   -0.074100 O.2      1 SUBUNIT    0.0000
      3 C3           -1.973400    0.191400   -0.029500 C.3      1 SUBUNIT    0.0000
      4 C4           -0.554600   -0.311600    0.108300 C.2      1 SUBUNIT    0.0000
      5 C5           -2.729000   -0.648100   -1.061700 C.3      1 SUBUNIT    0.0000
      6 C6           -2.681200    0.138600    1.324300 C.3      1 SUBUNIT    0.0000
      7 C7            0.579800    0.366700   -0.149400 C.2      1 SUBUNIT    0.0000
      8 C8            0.670800    1.797900   -0.588900 C.3      1 SUBUNIT    0.0000
      9 C9            1.848100   -0.389200    0.057900 C.2      1 SUBUNIT    0.0000
     10 H10          -1.995400    1.231200   -0.367600 H        1 SUBUNIT    0.0000
     11 H11          -0.481500   -1.346300    0.444100 H        1 SUBUNIT    0.0000
     12 H12          -2.781000   -1.701900   -0.765300 H        1 SUBUNIT    0.0000
     13 H13          -2.240100   -0.596800   -2.041000 H        1 SUBUNIT    0.0000
     14 H14          -3.754600   -0.282300   -1.181400 H        1 SUBUNIT    0.0000
     15 H15          -2.732500   -0.884600    1.713800 H        1 SUBUNIT    0.0000
     16 H16          -2.158100    0.754900    2.064000 H        1 SUBUNIT    0.0000
     17 H17          -3.705800    0.516800    1.240200 H        1 SUBUNIT    0.0000
     18 H18           0.938200    2.439600    0.256700 H        1 SUBUNIT    0.0000
     19 H19          -0.257600    2.174700   -1.023300 H        1 SUBUNIT    0.0000
     20 H20           1.438300    1.909700   -1.363000 H        1 SUBUNIT    0.0000
     21 H21           3.696300   -0.027300    0.552000 H        1 SUBUNIT    0.0000
@<TRIPOS>BOND
     1    1    9 1
     2    1   21 1
     3    2    9 2
     4    3    4 1
     5    3    5 1
     6    3    6 1
     7    3   10 1
     8    4    7 2
     9    4   11 1
    10    5   12 1
    11    5   13 1
    12    5   14 1
    13    6   15 1
    14    6   16 1
    15    6   17 1
    16    7    8 1
    17    7    9 1
    18    8   18 1
    19    8   19 1
    20    8   20 1
@<SCITEGIC>MOL_PROPERTY
PUBCHEM_COMPOUND_CID
SciTegic.value.IntegerValue
53422899

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_CONFORMER_RMSD
SciTegic.value.DoubleValue
0.400000

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_CONFORMER_DIVERSEORDER
SciTegic.value.StringValue
1
4
3
2

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_MMFF94_PARTIAL_CHARGES
SciTegic.value.StringValue
9
1 -0.65
11 0.15
2 -0.57
21 0.5
3 0.14
4 -0.29
7 -0.12
8 0.14
9 0.71

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_EFFECTIVE_ROTOR_COUNT
SciTegic.value.IntegerValue
2

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_PHARMACOPHORE_FEATURES
SciTegic.value.StringValue
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 3 5 6 hydrophobe

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_HEAVY_ATOM_COUNT
SciTegic.value.IntegerValue
9

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_ATOM_DEF_STEREO_COUNT
SciTegic.value.IntegerValue
0

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_ATOM_UDEF_STEREO_COUNT
SciTegic.value.IntegerValue
0

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_BOND_DEF_STEREO_COUNT
SciTegic.value.IntegerValue
0

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_BOND_UDEF_STEREO_COUNT
SciTegic.value.IntegerValue
1

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_ISOTOPIC_ATOM_COUNT
SciTegic.value.IntegerValue
0

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_COMPONENT_COUNT
SciTegic.value.IntegerValue
1

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_CACTVS_TAUTO_COUNT
SciTegic.value.IntegerValue
1

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_CONFORMER_ID
SciTegic.value.StringValue
032F2B3300000001

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_MMFF94_ENERGY
SciTegic.value.DoubleValue
11.910100

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_FEATURE_SELFOVERLAP
SciTegic.value.DoubleValue
25.430000

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_SHAPE_FINGERPRINT
SciTegic.value.StringValue
10219947 1 18335133228637816912
12932741 1 17023181677898849197
12932764 1 18130793334421421233
14390081 3 11599723931061297235
20711985 344 17535175653831052172
29004967 10 18187368718234798104
3248919 1 17676489436434190125
5084963 1 18342730858206726989

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_SHAPE_MULTIPOLES
SciTegic.value.StringValue
173.48
4.33
1.31
1
0.58
0.24
-0.09
-0.72
-0.43
-0.74
0.25
0.85
0.01
-0.29

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_SHAPE_SELFOVERLAP
SciTegic.value.DoubleValue
325.459991

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_SHAPE_VOLUME
SciTegic.value.DoubleValue
108.900002

@<SCITEGIC>MOL_PROPERTY
PUBCHEM_COORDINATE_TYPE
SciTegic.value.StringValue
2
5
10

@<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

@<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

@<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