80170
  -OEChem-05042409423D

 13 13  0     0  0  0  0  0  0999 V2000
   -0.0003    2.0025    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    0.3224   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.3227   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6210    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -1.5436    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.5434    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.0909   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -0.0908   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -2.0131    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -2.0555   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.0556   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -2.0128    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1964   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80170

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.44
13 0.4
2 -0.57
3 -0.57
4 -0.08
5 0.06
6 0.06
7 0.57
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001392A00000001

> <PUBCHEM_MMFF94_ENERGY>
12.2737

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410860966524200678
18185500 45 18411133645197054895
20096714 4 18410292553161499115
21040471 1 18410573985167437802
23552423 10 18046072553381890310
29004967 10 18334304140793156691

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.22
1.72
0.57
0
0.11
0
0.23
-0.06
0
0.04
0
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.647

> <PUBCHEM_SHAPE_VOLUME>
84.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$