17601
  -OEChem-04262413583D

  3  2  0     0  0  0  0  0  0999 V2000
    1.3369   -0.1901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17601

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 0.12
2 -0.16
3 0.04

> <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>
000044C100000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18050568439179360357
20096714 4 9799688212190880786
21015797 1 17980478189276073060

> <PUBCHEM_SHAPE_MULTIPOLES>
52.76
1.65
0.69
0.57
0.25
0.01
0
-0.22
0
0
0
0.08
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
76.318

> <PUBCHEM_SHAPE_VOLUME>
40.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$