5321950
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.0008    0.8930   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.4057    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.7186    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.8190   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.8260   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -0.2129    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.6901    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -2.3458   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.9013   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.3443    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    1.3768   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    1.3806    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.1383    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -1.1420    0.0008 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>
005134DE00000002

>  <PUBCHEM_MMFF94_ENERGY>
6.6052

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18192999450340177092
20096714 4 18411418427266856976
21040471 1 18338797922172780516
23552449 1 17692810810459728840
29004967 10 17976263430563242139
5460574 1 9222965767487900992
5943 1 17034659492281242962

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.49
1.52
0.6
0.34
0.79
0
-1.15
0
0.06
0
0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
212.346

>  <PUBCHEM_SHAPE_VOLUME>
75.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
