115034
  -OEChem-04202400263D

  6  5  0     0  0  0  0  0  0999 V2000
    1.0884    0.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.2823    0.0000 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
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115034

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.06
3 -0.4
4 0.37
5 0.37
6 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <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>
0001C15A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.0565

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856555360802437
21015797 1 18048037655427492839

> <PUBCHEM_SHAPE_MULTIPOLES>
46.8
1.27
0.63
0.51
0.05
0.03
0
-0.18
0
-0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
74.331

> <PUBCHEM_SHAPE_VOLUME>
33.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$