33645
  -OEChem-04242413553D

 10  9  0     0  0  0  0  0  0999 V2000
    1.4946   -0.7960    0.1260 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.7967    0.1259 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.0902   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.5025    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.1314   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.0617   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    2.0610   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.5118    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -1.9369   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.9374   -0.5300 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  3  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
  4  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>
33645

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.41
10 0.18
2 -0.41
3 0.46
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0000836D00000001

> <PUBCHEM_MMFF94_ENERGY>
3.5951

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9799692597130930935
16714656 1 18123765157370458030
20096714 4 17479184510229315417
21015797 1 9511463290468118092
5943 1 15025490709035660012

> <PUBCHEM_SHAPE_MULTIPOLES>
90.02
1.87
1.51
0.71
0
0.58
0
-0.91
0.14
0
0.12
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
132.061

> <PUBCHEM_SHAPE_VOLUME>
69

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$