37183
  -OEChem-04242402363D

  5  4  0     0  0  0  0  0  0999 V2000
    1.0219    0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    0.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -0.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    1.1087   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2723   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37183

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.16
2 -0.54
3 -0.01
4 0.36
5 0.36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000913F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.9463

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563940194021
21015797 1 18048037659717185383

> <PUBCHEM_SHAPE_MULTIPOLES>
45.91
1.22
0.62
0.51
0.04
0.03
0
-0.17
0
0
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
73.83

> <PUBCHEM_SHAPE_VOLUME>
30.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$