8064
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1409   -0.6224    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.4162    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.7859   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -0.3982   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.5341    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -0.7158    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.7021   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    0.9445   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.1476   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.2855   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.4102    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.3831    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -1.5533    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -0.9958    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -0.7456    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.6065   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8064

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
10
12
15
6
14
4
11
7
13
5
2
8
9
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
15 0.4
16 0.4
2 -0.68
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001F800000000A

>  <PUBCHEM_MMFF94_ENERGY>
3.6607

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 14907893851636124804
16714656 1 13398630567058322553
20096714 4 14189568607269255762
23552449 11 16950848123232049453
24536 1 17630603418782464929
29004967 10 14346087424788841988
5943 1 12212229504579514725

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.55
0.95
0.94
0.02
0.15
-0.01
-0.75
0.21
-0.07
-0.04
0.07
0.01
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.933

>  <PUBCHEM_SHAPE_VOLUME>
74.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
