9547954
  -OEChem-04252400073D

  9  8  0     0  0  0  0  0  0999 V2000
    1.0448   -0.1591    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.6118    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.8304   -1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.2801   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.0030    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.4026    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.4513    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    1.0767   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.2437   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547954

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
3 -0.68
4 -0.68
5 1.12
6 0.4
7 0.4
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 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>
0091B0B200000001

> <PUBCHEM_MMFF94_ENERGY>
-14.0794

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.134

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 13497609484222070784
5943 1 13628909834211426308

> <PUBCHEM_SHAPE_MULTIPOLES>
79.42
1.03
1.03
1.02
0.05
0.24
-0.04
-0.12
0.28
0.13
-0.24
-0.18
-0.12
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
139.262

> <PUBCHEM_SHAPE_VOLUME>
48.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$