138198
  -OEChem-09272321033D

 11 11  0     0  0  0  0  0  0999 V2000
    0.5423    1.0600   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    0.8435    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.2037   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.1259    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -0.5739    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.3586   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -2.1646    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.0834    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.2116   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.8488   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.8473    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138198

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.28
2 -0.28
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

> <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>
00021BD600000001

> <PUBCHEM_MMFF94_ENERGY>
3.8695

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655586218048751986
20096714 4 17905613554910974089
21015797 1 9291133293533882282
5943 1 12055553998332158354

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.35
1.26
0.61
0.02
0.02
0.01
0
0.09
0.01
-0.08
-0.02
0.04
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
170.257

> <PUBCHEM_SHAPE_VOLUME>
58.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$