33643
  -OEChem-04262415533D

 11 10  0     0  0  0  0  0  0999 V2000
    2.3578   -0.1853   -0.0056 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.4976    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.6218    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.0611   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -1.1447   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.1291    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    1.2565    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.2587   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.7547   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.6854    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.6676   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33643

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.19
3 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 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>
0000836B00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.602

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231845143810656
16714656 1 18260830379968105892
20096714 4 18336265742356484448
29004967 10 18186242835639661024
5460574 1 9295291638078361122

> <PUBCHEM_SHAPE_MULTIPOLES>
94.25
3.59
0.84
0.69
0.38
0
0
-0.24
-0.01
0.12
0
0.16
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
135.773

> <PUBCHEM_SHAPE_VOLUME>
73.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$