69356
  -OEChem-10091911103D

  6  5  0     0  0  0  0  0  0999 V2000
   -2.0844    0.5380    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.5056    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.5056   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69356

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.19
2 -0.56
3 0.39
4 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00010EEC00000001

> <PUBCHEM_MMFF94_ENERGY>
0.2199

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856542707859719
16714656 1 10087647009102205865
29004967 10 9511168660127840725
5460574 1 18410856534139069605

> <PUBCHEM_SHAPE_MULTIPOLES>
89.27
2.89
0.97
0.68
0.43
0.08
0
-0.83
0
0.12
0
0.18
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
134.94

> <PUBCHEM_SHAPE_VOLUME>
66.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$