12021
  -OEChem-05082415073D

 12 11  0     0  0  0  0  0  0999 V2000
   -1.1023   -0.6980    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.6980    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3264    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1028    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -0.0166   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.0166   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.5978    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -0.7684   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    0.5975   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.7685   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.5978    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    0.5974   -0.9009 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  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12021

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
2 -0.43
3 -0.57
4 0.87
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002EF500000001

> <PUBCHEM_MMFF94_ENERGY>
9.5976

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230749610619587
16714656 1 18413673495624449166
20096714 4 18267305511460724805
29004967 10 18335145301363585803
5460574 1 9295290538503579235

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
3.07
0.95
0.56
0
0.23
0
-0.28
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.417

> <PUBCHEM_SHAPE_VOLUME>
69.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$