123195
  -OEChem-04232409233D

  4  3  0     0  0  0  0  0  0999 V2000
    0.6218    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    0.9451   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.9451    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123195

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.4
2 -0.4
3 0.4
4 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
0001E13B00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0193

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563934756871

> <PUBCHEM_SHAPE_MULTIPOLES>
31.2
0.9
0.51
0.51
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
43.792

> <PUBCHEM_SHAPE_VOLUME>
24.2

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$