12310
  -OEChem-05112423483D

 13 12  0     0  0  0  0  0  0999 V2000
    1.4487    0.6016   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.2908    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.2670   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.0396    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    1.2025   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    1.2030    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.4154   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -1.2767   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.2762    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.2095   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -1.2756    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    0.4393    0.6291 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  3  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.2
3 -0.2
4 0.2
5 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 hydrophobe
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000301600000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7734

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223226351754084000
16714656 1 15647053763565882083
29004967 10 18409450301553293448
5460574 1 9223235143383301377

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
3.69
0.81
0.62
0.78
0.01
0
0.79
0
-0.27
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
176.459

> <PUBCHEM_SHAPE_VOLUME>
67.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$