8058
  -OEChem-05082409413D

 20 19  0     0  0  0  0  0  0999 V2000
    0.6558    0.3935    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.3932    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -0.5413   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    0.5414    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    0.2369   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -0.2372   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    1.0388   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    1.0489    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -1.0225    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.0642   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.2015    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.1803   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.1983    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    1.1837   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    0.8856   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.4510   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.8607    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.8791   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.8681    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    0.4505   -0.0263 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  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8058

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
12
11
6
5
9
7
8
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
00001F7A00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.4594

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16298385764304614469
12932764 1 15769766923204590733
14325111 11 18410575063219962403
14390081 3 18341891891990397064
16714656 1 18410292506074945605
29004967 10 16588030086792901056
5460574 1 9223230745315639296

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
5.27
0.78
0.62
0
0
0
0
-0.02
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.464

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$