69223
  -OEChem-05042411123D

 12 11  0     0  0  0  0  0  0999 V2000
    0.0000   -0.1552   -0.4698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.7002    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.7003    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.5019    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.1282   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.1284   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.8157    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -0.0268   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.8256    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -0.0267   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.8155    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.8258    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69223

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
1
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.6
2 -0.33
3 -0.33
4 -0.5
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <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>
00010E6700000002

> <PUBCHEM_MMFF94_ENERGY>
7.8314

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18333733532886763700
20096714 4 18342736325410100300
21040471 1 18410294730820558118
29004967 10 10087637126029101509
5460574 1 8430317939356170684
5943 1 14968424539430818551

> <PUBCHEM_SHAPE_MULTIPOLES>
109.72
3.33
1.03
0.64
0
0.36
-0.07
-0.58
0.11
0
0.08
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
180.504

> <PUBCHEM_SHAPE_VOLUME>
76.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$