11605
  -OEChem-10271500273D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.7887   -1.2644   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -1.2929    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.0949    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    0.0421   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    1.2236    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.1968   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.9353    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -1.6726   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.9804   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.7102    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.1509    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    0.0576   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    2.1901    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.1446   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11605

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
11 0.15
12 0.15
13 0.15
14 0.15
2 0.14
3 -0.29
4 -0.29
5 -0.15
6 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002D5500000001

> <PUBCHEM_MMFF94_ENERGY>
3.4137

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339092509763728326
20096714 4 18410858754383915099
21040471 1 18410856521022189065
29004967 10 18187660050145706945

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
1.65
1.65
0.62
0
0.11
0
0
0
0
0
0
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
242.286

> <PUBCHEM_SHAPE_VOLUME>
71.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
