536683
  -OEChem-04242420373D

 12 12  0     0  0  0  0  0  0999 V2000
    1.2188   -0.2161    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.5083   -0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    0.8563    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.0456   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -1.1774    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    0.9233    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    1.5826   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.2659   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    1.8288    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.6378    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.9557   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -0.9265    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  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>
536683

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
12 0.36
2 -0.9
3 0.27
4 0.28
5 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
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>
0008306B00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5478

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151178661726098359
20096714 4 18339368465380604265
21015797 1 9151181947391871553
5943 1 7852738854862436465

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
1.35
1.27
0.61
0.05
0.01
0.01
0
0.04
-0.05
-0.03
-0.03
-0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
173.455

> <PUBCHEM_SHAPE_VOLUME>
57.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$