8010
  -OEChem-05132401103D

  7  6  0     0  0  0  0  0  0999 V2000
   -2.1947   -0.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -0.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.0928   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.5577   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5576    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  3  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8010

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.4
4 0.36
5 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <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>
00001F4A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.4015

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230749610730017
29004967 10 18410293635545914472
5460574 1 9223235143436003424

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
2.86
0.86
0.58
0
0.12
0
-0.93
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
165.924

> <PUBCHEM_SHAPE_VOLUME>
56.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$