21357231
  -OEChem-10101914383D

 13 12  0     1  0  0  0  0  0999 V2000
   -0.5870    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.4305    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
   -1.9258   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    1.1736    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    1.1686   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.4772   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -0.8205   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.5337    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.8297    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645    0.9092    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.7013    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    0.4571   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21357231

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 4 hydrophobe

> <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>
0145E2AF00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.6577

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856559829713126
20096714 4 9943516418957238771
21015797 1 17978510059130463461
5460574 1 18410856546754894182

> <PUBCHEM_SHAPE_MULTIPOLES>
82.32
2.66
0.74
0.62
0.07
0.02
0
-0.08
0
-0.03
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
131.721

> <PUBCHEM_SHAPE_VOLUME>
58.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$