6011936
  -OEChem-05112405533D

 13 12  0     0  0  0  0  0  0999 V2000
   -3.6407   -0.1948    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.2020    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.3135   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.3630   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.4001   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.4463   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    1.4506    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.1617    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6011936

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.06
13 0.45
2 -0.57
3 -0.15
4 -0.15
5 -0.14
6 -0.07
7 0.5
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005BBC2000000001

> <PUBCHEM_MMFF94_ENERGY>
4.6108

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409449189114585069
14325111 11 18410855455833239970
14390081 3 18342173366824702425
29004967 10 15285359500708416184
5460574 1 9223230749647568833

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
5.78
0.69
0.59
0.22
0.02
0
-0.12
0
-0.01
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
244.414

> <PUBCHEM_SHAPE_VOLUME>
82.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$