58177603
  -OEChem-04252403153D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.1805   -0.5173   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.3474   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.3398   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0445    0.3386    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.5086    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    0.9930   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.9794    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.1558   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.1487    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.2242   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58177603

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
10 0.4
2 -0.68
3 -0.71
4 0.28
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>
0377B84300000002

> <PUBCHEM_MMFF94_ENERGY>
5.002

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230749647549352
20096714 4 18411138077766711216
29004967 10 16298390140850019208
5460574 1 9295290542814214883

> <PUBCHEM_SHAPE_MULTIPOLES>
85.29
3.04
0.73
0.55
0.35
0.04
0
-0.37
-0.01
-0.05
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
141.289

> <PUBCHEM_SHAPE_VOLUME>
59.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$