73750
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.9238   -0.6736    0.6365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -0.8357   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.3959    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.0943    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    0.2077   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.8800   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    1.7876    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.6340    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.0465   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.1680   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.2789   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73750

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
3 0.06
4 0.65
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 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>
0001201600000005

>  <PUBCHEM_MMFF94_ENERGY>
5.7932

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8069762809299922155
16714656 1 18272377468257636319
20096714 4 18045789987578198120
21015797 1 9799401269636205051
21040471 1 17910104720587138201
24536 1 18265602204708984974
5943 1 12154122784731523187

>  <PUBCHEM_SHAPE_MULTIPOLES>
100.88
2.21
1.23
0.78
0.79
0.23
0.06
0.12
-0.36
-0.36
0.05
0.12
-0.05
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
163.38

>  <PUBCHEM_SHAPE_VOLUME>
71.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
