138818
 OpenBabel05082101313D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.4944    0.3389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.3388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.3167    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3170   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    0.9720   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -0.6771    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138818

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.41
2 -0.41
3 0.46
6 0.18
7 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00021E4200000001

>  <PUBCHEM_MMFF94_ENERGY>
0.89

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934789349
21015797 1 18048037655416988814
5460574 1 18410856546802444901

>  <PUBCHEM_SHAPE_MULTIPOLES>
69.44
2.24
0.88
0.67
0
0.04
0
-0.49
0
0
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
92.595

>  <PUBCHEM_SHAPE_VOLUME>
56.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
