8871
  -OEChem-06042102333D

 12 12  0     0  0  0  0  0  0999 V2000
    2.2820   -0.0231    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.1886    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -0.0341   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.2478   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2166    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -0.0339   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -2.0901    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    2.1349    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -0.0164   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8871

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.15
12 0.15
2 -0.54
3 0.62
4 -0.14
5 -0.04
6 -0.15
7 -0.15
8 0.37
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000022A700000001

> <PUBCHEM_MMFF94_ENERGY>
14.2468

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410862057329823324
18185500 45 18336543914503299022
20096714 4 18050851022304800857
21040471 1 18194402190917283041
23552423 10 18260555476645156246
29004967 10 18260839219026631977

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.19
1.44
0.59
0.68
0.08
0
-0.13
0
-0.3
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.936

> <PUBCHEM_SHAPE_VOLUME>
75.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
