5460504
  -OEChem-05132417393D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    1.0646    0.7654    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -1.2275   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -0.2460    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    0.7081   -1.0531 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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
5460504

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 0.14
2 -0.04
3 -0.04
4 -0.04
5 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
1

> <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>
0053521800000001

> <PUBCHEM_MMFF94_ENERGY>
4.173

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563934756871

> <PUBCHEM_SHAPE_MULTIPOLES>
24.43
0.69
0.69
0.69
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
23.32

> <PUBCHEM_SHAPE_VOLUME>
24.4

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$