713
 OpenBabel05082101303D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.1280    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.1864    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.3861   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.4883   -0.0001 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
  3  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
713

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
3 0.57
4 0.37
5 0.37
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 donor

>  <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>
000002C900000001

>  <PUBCHEM_MMFF94_ENERGY>
1.0328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856568235096357
21015797 1 18047756184745781958

>  <PUBCHEM_SHAPE_MULTIPOLES>
50.89
1.35
0.63
0.55
0.08
0.06
0
-0.17
0
-0.01
0
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
82.114

>  <PUBCHEM_SHAPE_VOLUME>
35.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
