82267
  -OEChem-05072416063D

  9  8  0     0  0  0  0  0  0999 V2000
    0.0001   -0.1566    0.0042 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.9136   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8269    1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.9492   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.9479   -0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.5484   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    1.5552    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    0.5463   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    1.5538    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82267

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.58
2 -0.65
3 -0.65
4 -0.98
5 -0.98
6 0.42
7 0.42
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 donor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001415B00000001

> <PUBCHEM_MMFF94_ENERGY>
6.474

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.159

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 14686448967344381706
21015797 1 15431749694190193546
5943 1 11111546467423112226

> <PUBCHEM_SHAPE_MULTIPOLES>
85.05
1.19
1.16
1.11
0
0.07
0.03
0.59
-0.01
0
-0.02
0
-0.48
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
138.379

> <PUBCHEM_SHAPE_VOLUME>
59.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$