5196
  -OEChem-04242421053D

 10  9  0     0  0  0  0  0  0999 V2000
   -0.5543    1.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -0.6517   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.0179    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -0.7458    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    0.0759   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.6662   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -0.3080   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.3081    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.7566    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.3600    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  4 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5196

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.37
2 -0.42
3 -0.73
4 -0.8
5 0.69
6 0.37
7 0.36
8 0.36
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
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>
3

> <PUBCHEM_CONFORMER_ID>
0000144C00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7458

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.864

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295301533625099267
20096714 4 17977668602175876224
21015797 1 9655276151569567435
5943 1 13774756980961221145

> <PUBCHEM_SHAPE_MULTIPOLES>
82.09
1.91
1.03
0.53
0.63
0.28
0
-0.33
0
-0.27
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
145.572

> <PUBCHEM_SHAPE_VOLUME>
53.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$