174
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.3831    0.5848    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.5848   -0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.5848   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.5848    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.5724   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.4611    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.5540    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -1.4668   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.3526   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.5529   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
174

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.4
2 -0.68
3 0.28
4 0.28
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

>  <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>
000000AE00000003

>  <PUBCHEM_MMFF94_ENERGY>
2.227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151168727472101902
20096714 4 18411419488118497849
21015797 1 9079119955302307179
5943 1 15431740928146377991

>  <PUBCHEM_SHAPE_MULTIPOLES>
70.58
1.65
0.9
0.62
0
0.04
0
-0.36
0
0
0
0
0.04
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
114.807

>  <PUBCHEM_SHAPE_VOLUME>
49.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
