5321950
  -OEChem-05132407093D

 14 13  0     0  0  0  0  0  0999 V2000
   -2.3584    0.1675    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -0.0802    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.5708   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.1392    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.6967   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    1.7347   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -1.9037   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -2.0872   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -1.9042    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.5085   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.5131    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.9496    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.7952   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321950

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.06
2 -0.12
3 -0.29
4 0.14
5 0.14
6 0.5
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005134DE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.9111

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335140907749217916
20096714 4 18409729577522670072
21040471 1 18410573993920733796
29004967 10 9799686025888912572
5460574 1 9295290542861889024
5943 1 11268927748630128231

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.93
1.2
0.6
0.51
0.56
0
-0.62
0
-0.12
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
212.145

> <PUBCHEM_SHAPE_VOLUME>
76

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$