6346
  -OEChem-04252406153D

  5  4  0     0  0  0  0  0  0999 V2000
   -1.7025   -0.4213    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.4212    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4893    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4893   -0.8829 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6346

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.19
2 -0.19
3 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
3 1 2 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
000018CA00000001

> <PUBCHEM_MMFF94_ENERGY>
0.1837

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.159

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934971238
16714656 1 9583511044757193338
20096714 4 9223230745389602774
5460574 1 18410856546786659622

> <PUBCHEM_SHAPE_MULTIPOLES>
85.61
2.99
1.07
0.78
0
0.04
0
-0.72
0
0
0
0
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
104.306

> <PUBCHEM_SHAPE_VOLUME>
74.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$