10554
  -OEChem-04192413463D

 14 13  0     0  0  0  0  0  0999 V2000
    1.9355    0.0036    0.5749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.0020   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.0818   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    1.2954    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.2151    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -0.0069   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -1.0169   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.7446   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    1.3840    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    2.1667   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.3396    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -1.1833    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -2.1458   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -1.2536    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10554

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
3 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 4 5 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>
0000293A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.9292

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10663285309217122679
20096714 4 17699566944197858344
21015797 1 10158320206173313245
21040471 1 18121512258045209989
24536 1 18411419501288152156
5943 1 14097362565831709823

> <PUBCHEM_SHAPE_MULTIPOLES>
104.77
2.08
1.25
0.91
1.06
0.07
-0.07
-0.05
0.44
-0.65
0.22
0.16
-0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
169.261

> <PUBCHEM_SHAPE_VOLUME>
74.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$