10881
  -OEChem-06282510503D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.5454   -0.0001    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    0.0000    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.2987   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.2987   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.5638   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.5637   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.6679    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.6678    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    2.1558   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.1560   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    2.6154   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -2.6153   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.1667    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -1.1665    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10881

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 0.54
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
7 2 3 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>
1

> <PUBCHEM_CONFORMER_ID>
00002A8100000001

> <PUBCHEM_MMFF94_ENERGY>
25.6366

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18412259532229434702
20096714 4 18338799025842361962
21040471 1 18194401319123253024
23235685 24 18338794619263984012
23552423 10 17973172729268667238
241688 4 17905893578352230336
2748010 2 18122345949899340646
29004967 10 18334300859327444185
5084963 1 18201438043159096466

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.51
1.79
0.6
0.65
0
0
0
-0.01
-0.31
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.846

> <PUBCHEM_SHAPE_VOLUME>
89.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$