679
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.1817    0.0065   -0.5212 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.0532    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.3112    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.3709    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    2.2796   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2252    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.2284   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.3601   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.2894    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.3059   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
679

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.11
2 -0.5
3 0.19
4 0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
000002A700000001

>  <PUBCHEM_MMFF94_ENERGY>
1.1875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9870381307834953390
20096714 4 17768805364647142032
21015797 1 9870380165325998108
5943 1 12820504956555557461

>  <PUBCHEM_SHAPE_MULTIPOLES>
80.3
1.54
1.37
0.72
0
0.42
0.08
-0.71
-0.12
0
-0.17
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
119.503

>  <PUBCHEM_SHAPE_VOLUME>
60.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
