12752
  -OEChem-04252408463D

 15 15  0     0  0  0  0  0  0999 V2000
    2.7930   -0.0001   -0.0003 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    1.2082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.2081   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.0002   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -2.1636   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.1640   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    1.2078    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -1.2051    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.0034   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -2.1485   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    2.1483   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.0003   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12752

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.82
10 -0.2
11 -0.2
12 -0.2
13 0.15
14 0.15
15 0.15
2 -0.22
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
1

> <PUBCHEM_CONFORMER_ID>
000031D000000001

> <PUBCHEM_MMFF94_ENERGY>
16.0026

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340476880834092904
16714656 1 18410577288223940414
18185500 45 18334855064843488658
20645464 45 17917137369410959850
21040471 1 18266741277196115392
23235685 24 18339358569786516765
23552423 10 18260269642376775926
29004967 10 17845940727210711568
369184 2 18411975862893577554
5084963 1 18343302552655586208

> <PUBCHEM_SHAPE_MULTIPOLES>
162.27
3.37
1.43
0.69
2.13
0
0
0
0
-0.38
0
0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.464

> <PUBCHEM_SHAPE_VOLUME>
101.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$