11199
  -OEChem-04262415533D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.2048    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -1.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    1.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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>
11199

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.53
2 -0.07
3 -0.3
4 0.15
5 0.15
6 0.15
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
00002BBF00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7345

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856576904145732
21015797 1 18119811562670249446

> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.47
0.67
0.58
0.03
0.04
0
-0.2
0
-0.02
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
89.071

> <PUBCHEM_SHAPE_VOLUME>
39.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$