28115
  -OEChem-09292105403D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.9090   -1.2800    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    1.4699   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    1.3302    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.7047   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.7921    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -1.4145   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.7643   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    0.5713    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -2.4993   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    2.3403    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.3749   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.1154    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.2463    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.37
11 0.15
12 0.15
13 0.45
2 -0.57
3 -0.54
4 0.09
5 0.62
6 -0.15
7 -0.15
8 -0.04
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00006DD300000001

> <PUBCHEM_MMFF94_ENERGY>
15.1889

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18264486183179450418
20096714 4 18194402195301719762
21040471 1 18194683653109247140
23552423 10 18260836960222331510
29004967 10 18046630280607457683

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.28
1.7
0.58
0.03
0.01
0
-0.02
0
-0.37
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.049

> <PUBCHEM_SHAPE_VOLUME>
83.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$