12586
  -OEChem-04182422543D

 11 11  0     0  0  0  0  0  0999 V2000
    1.1661   -0.3604    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.3600   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.9491   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    0.9496    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.1782   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.0634   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.7104    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.0644    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    1.7110   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.8114   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -1.8125    0.8860 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  1  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
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12586

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
4 0.28
5 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
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>
0000312A00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2454

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.264

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288352238521091
20096714 4 18410581677448629152
21015797 1 9223240632335674917
5943 1 12906092419230656752

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.34
1.25
0.6
0.06
0
0
0
0
-0.05
0
-0.03
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
172.917

> <PUBCHEM_SHAPE_VOLUME>
56.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$