12221
  -OEChem-04262402313D

  7  6  0     0  0  0  0  0  0999 V2000
    1.8538    0.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -0.1422    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.3646   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.3646    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.7864   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  4  3  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12221

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.29
2 0.49
3 -0.2
4 -0.18
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
00002FBD00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0235

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222070764896303778
20096714 4 18411982476895416888
21015797 1 8501780689002922731
5460574 1 9295292737400110817
5943 1 17402831978854929838

> <PUBCHEM_SHAPE_MULTIPOLES>
84.19
2.54
0.88
0.63
0.12
0.05
0
-0.66
0
0.16
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
135.747

> <PUBCHEM_SHAPE_VOLUME>
59.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$