9548680
  -OEChem-04232422143D

  7  6  0     0  0  0  0  0  0999 V2000
    0.0000   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -1.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548680

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.57
3 -0.57
4 0.66
5 0.66
6 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 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>
0091B38800000001

> <PUBCHEM_MMFF94_ENERGY>
9.7586

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.178

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934756871
20096714 4 9223236264380425607
21015797 1 18338514127681731878
5943 1 15477361542488813330

> <PUBCHEM_SHAPE_MULTIPOLES>
85.29
1.7
1.06
0.55
0
0.03
0
0.25
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
156.447

> <PUBCHEM_SHAPE_VOLUME>
52.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$