7002
  -OEChem-05072409353D

 21 22  0     0  0  0  0  0  0999 V2000
    0.0073   -0.4601    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.9135    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -0.8318    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.4216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.8749    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    0.1368   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    1.4876   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -2.2668   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.0344   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    0.3165   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.4874    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -0.1431   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    2.3353   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    2.2415   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -2.3680    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -2.7786   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.7789    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -1.7877   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6172   -0.0004 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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7002

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
20 0.15
21 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 5 6 8 rings
6 1 2 4 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001B5A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.6063

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337392771865989756
12423570 1 8332487595273688883
12524768 44 18340772541755648103
12897270 3 18411136982523618622
13380535 76 18340481162568567551
16945 1 18410573959471428580
193761 8 18194401319286932741
19973954 147 18410576205834191996
20871998 184 18201441414793066927
21040471 1 18338517409152797056
21501502 16 18411138060412684270
2334 1 18122625217141548226
23552423 10 18260831548304711900
23559900 14 18271250401275152606
241688 4 18266176317240119977
2748010 2 18195243540634818556
369184 2 18410290281092066624
5084963 1 17986383387119313345
528886 8 18411414024962191546
66348 1 18411417353530216822

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.53
2.2
0.62
0.88
0.32
0
0.2
0
-0.81
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.68

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$