88211
  -OEChem-05042401253D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.6937    0.3807    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.3998    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.3128   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -0.5976    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.4957   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    0.9772    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    0.9687   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -1.2340    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.2474   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.1311    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.1248   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.9807   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.1422    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88211

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
5
6
8
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
12 0.18
13 0.4
2 -0.68
4 0.23
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0001589300000001

> <PUBCHEM_MMFF94_ENERGY>
1.9515

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295290538382110531
14390081 3 18272929440306531529
16714656 1 18410011026935220925
20096714 4 18410293644072506385
29004967 10 15574715776703621569
5460574 1 9223231845101567171

> <PUBCHEM_SHAPE_MULTIPOLES>
100.88
3.84
0.81
0.62
0.36
0.04
0
-0.64
0
0.06
0
0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
160.262

> <PUBCHEM_SHAPE_VOLUME>
72.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$