97389
  -OEChem-04262408473D

 10 10  0     0  0  0  0  0  0999 V2000
    0.7497   -1.1458   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.5448   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    0.5630   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    0.9408    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -1.2501    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.1738    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.1735    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -1.7678    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -1.7679   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.9544    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97389

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.37
2 -0.57
3 -0.57
4 -0.49
5 0.34
6 0.57
7 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00017C6D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.9087

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408890663083019276
20096714 4 18411138038916755280
21040471 1 18410855460133443041
29004967 10 17968106291283009825
5460574 1 9295291637999402241

> <PUBCHEM_SHAPE_MULTIPOLES>
121.47
2.4
1.18
0.56
0.14
0.33
0
-0.65
0
-0.1
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.071

> <PUBCHEM_SHAPE_VOLUME>
71.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$