5461041
  -OEChem-04192409553D

  5  5  0     0  0  0  0  0  0999 V2000
    1.0449    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    1.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5461041

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.2
2 -0.05
3 -0.05
4 0.15
5 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
0053543100000001

> <PUBCHEM_MMFF94_ENERGY>
26.2248

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18194683661604307652
21015797 1 18409731763550111020
5943 1 16540957592952222143

> <PUBCHEM_SHAPE_MULTIPOLES>
65.59
1.22
0.91
0.64
0.31
0
0
0
0
-0.13
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
110.729

> <PUBCHEM_SHAPE_VOLUME>
45.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$