878
 OpenBabel05082101303D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.9020    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    1.0101    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.6692    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.3408   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.4417    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
878

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
2 0.23
6 0.18

>  <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>
0000036E00000001

>  <PUBCHEM_MMFF94_ENERGY>
0.6064

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18122625230058085668
260 1 18410856563982229638

>  <PUBCHEM_SHAPE_MULTIPOLES>
45.01
1.46
0.66
0.66
0.02
0
0
0
0
-0.03
0
-0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
55.273

>  <PUBCHEM_SHAPE_VOLUME>
38.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
