5284364
  -OEChem-10111914593D

  9  8  0     0  0  0  0  0  0999 V2000
   -2.0951   -0.1254    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    0.0842    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.3904   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.4317   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    1.1766    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.2914    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -0.2913   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.4667   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.5113    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.14
2 0.14
3 -0.29
4 -0.01
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A20C00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.312

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343849014081
20096714 4 18342175604724144664
21015797 1 9294129454187568640
5460574 1 9295291642241440131

> <PUBCHEM_SHAPE_MULTIPOLES>
84.19
2.9
0.71
0.63
0.24
0
0
-0.07
0
0.02
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
133.851

> <PUBCHEM_SHAPE_VOLUME>
59.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$