62204
  -OEChem-04272401193D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.1769   -0.4059   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.2568    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.2640   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.3894    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.4933    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.0452   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    1.3487    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -0.0453    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.3511   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.4759    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.2681    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    1.3585   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62204

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.15
11 0.15
12 0.15
13 0.15
2 0.14
3 -0.15
4 -0.15
5 -0.3
6 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000F2FC00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289443181293792
14390081 3 18273210919488577688
16714656 1 18413389834588480133
20096714 4 18411138077735069192
29004967 10 15791734087559446144
5460574 1 9295290542803671875

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
3.67
0.72
0.62
0.21
0.01
0
-0.41
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
179.205

> <PUBCHEM_SHAPE_VOLUME>
68.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$