11722
  -OEChem-10091910303D

 10  9  0     0  0  0  0  0  0999 V2000
   -0.6480    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -0.6168    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -0.6167   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.2832   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11722

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.37
2 -0.57
3 -0.8
4 0.28
5 0.78
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 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>
2

> <PUBCHEM_CONFORMER_ID>
00002DCA00000001

> <PUBCHEM_MMFF94_ENERGY>
5.9266

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856602673962500
20096714 4 8934413247340429103
21015797 1 17691408512084951688
29004967 10 10015587224335674956
5460574 1 18410856564093148837
5943 1 9791189807609866454

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
2.03
1.02
0.56
0.62
0.27
0
-0.33
0
-0.22
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
152.707

> <PUBCHEM_SHAPE_VOLUME>
56.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$