136353
  -OEChem-05092414113D

 12 12  0     0  0  0  0  0  0999 V2000
   -1.4391    0.0087    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.0084   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.1485   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -1.1490    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.1402    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    1.1401   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -1.1520   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -2.0350    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.1535    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -2.0353   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.0341    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    2.0339   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136353

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.36
11 0.15
12 0.15
2 -0.36
3 0.28
4 0.28
5 -0.07
6 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000214A100000001

> <PUBCHEM_MMFF94_ENERGY>
10.8371

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18196103152880669046
20096714 4 18339083790684731177
21015797 1 9295290542677090824
21040471 1 18411418375785336641
5943 1 16091832373151705383

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.55
1.47
0.62
0.01
0
0
0
0
0.02
0
0.03
0
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
218.326

> <PUBCHEM_SHAPE_VOLUME>
66.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$