82157
  -OEChem-04262411143D

  8  7  0     0  0  0  0  0  0999 V2000
   -0.9114    0.0802   -0.0406 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -0.5504    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -1.0238    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.3107    0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.0863   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.2272    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.3242   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.3356    1.4992 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
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82157

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
3 -0.68
4 -0.65
5 -0.65
6 -0.3
7 0.12
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000140ED00000001

> <PUBCHEM_MMFF94_ENERGY>
2.0131

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17131833166071089477
20096714 4 18056483854765479200
24536 1 18338508647503831378
29004967 10 18201162147334405794
5460574 1 10663825169837661474
5943 1 17245032329489658621

> <PUBCHEM_SHAPE_MULTIPOLES>
113.58
2.94
0.96
0.94
2.46
0.1
-0.33
-0.44
0.21
-0.44
0.25
-0.46
0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
194.999

> <PUBCHEM_SHAPE_VOLUME>
76

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$