25423
 OpenBabel05082101303D

  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.8805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.8068   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.0914    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25423

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.05
2 -0.67
3 0.36
4 0.36

>  <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>
0000634F00000001

>  <PUBCHEM_MMFF94_ENERGY>
0

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18122345954162652837
260 1 18410856564050801415

>  <PUBCHEM_SHAPE_MULTIPOLES>
38.05
1.35
0.6
0.6
0.06
0
0
0
0
-0.06
0
-0.06
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
45.666

>  <PUBCHEM_SHAPE_VOLUME>
33.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
