3548422
  -OEChem-05251308483D

 11 11  0     0  0  0  0  0  0999 V2000
   -2.1362    0.8246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0077    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -1.1644   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    1.1591   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    0.0155    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    0.0220   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -2.1799   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.1844   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -1.5563   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.0277   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  3  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3548422

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.18
2 0.02
3 -0.15
4 -0.11
5 -0.11
6 -0.02
7 -0.18
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0036250600000001

> <PUBCHEM_MMFF94_ENERGY>
3.1411

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340758359884237784
14325111 11 18410856525396225664
14390081 3 18272365369493201008
16714656 1 18410293601175626461
21040471 1 18266740186290246469
23552423 10 18260552195189908758
29004967 10 16487259876140307686
369184 2 18411696590997725898
5460574 1 9223234044045694946

> <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.55
1.22
0.63
2.09
0.04
0
-0.24
0
-0.6
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
289.968

> <PUBCHEM_SHAPE_VOLUME>
90.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$