68157
  -OEChem-04242408533D

 10 10  0     0  0  0  0  0  0999 V2000
   -1.0047    0.6686    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.1464   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.7409   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -1.1140    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.0398   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.9915   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.2198    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -1.5388    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.8475   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    2.1270   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68157

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
10 0.06
2 -0.7
3 0.28
4 0.25
5 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

> <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>
00010A3D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5547

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9078024846005382143
20096714 4 18411423886170303193
21015797 1 9295289443160194786
5943 1 17266325329480325182

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
1.32
1.25
0.58
0.04
0.05
0
-0.01
-0.03
0.04
0.03
0.02
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
180.024

> <PUBCHEM_SHAPE_VOLUME>
56.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$