11166
  -OEChem-04262410033D

  9  8  0     0  0  0  0  0  0999 V2000
   -2.1722    0.4252   -0.0464 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.7645   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    0.0118    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.3275   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -1.6791    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.0704   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.3066    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    0.8785    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.0459   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11166

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.19
2 0.33
3 -0.29
4 -0.3
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00002B9E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.3959

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410571777775657315
16714656 1 18341615931846503581
20096714 4 18334856138464025853
5460574 1 9079117760816521097

> <PUBCHEM_SHAPE_MULTIPOLES>
94.25
3.14
0.9
0.75
0.6
0.04
0.01
-0.74
-0.19
0.15
-0.03
0.07
-0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
140.596

> <PUBCHEM_SHAPE_VOLUME>
71.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$