10477
  -OEChem-04202402093D

  3  2  0     0  0  0  0  0  0999 V2000
   -1.5560    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10477

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.1
2 -0.56
3 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <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>
000028ED00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856559808581639
21015797 1 18122625230031711916

> <PUBCHEM_SHAPE_MULTIPOLES>
58.63
2.01
0.6
0.6
0.26
0
0
0
0
0.06
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
87.824

> <PUBCHEM_SHAPE_VOLUME>
42.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$