10902
  -OEChem-09042104003D

 10  9  0     0  0  0  0  0  0999 V2000
   -2.1954   -0.1315    0.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.1313    0.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    0.5609   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.5607   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.1938   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    1.1935    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -1.1933    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.1936   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.7657   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.7656   -1.1761 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>
10902

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
10 0.18
2 -0.41
3 0.23
4 0.23
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
00002A9600000001

> <PUBCHEM_MMFF94_ENERGY>
2.7252

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295287240095160033
16714656 1 18273215313255679383
20096714 4 18412262856855940120
5460574 1 9223234048145489922

> <PUBCHEM_SHAPE_MULTIPOLES>
90.02
3.39
0.81
0.66
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
130.248

> <PUBCHEM_SHAPE_VOLUME>
68.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$