9609
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0044    1.3006    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    0.1176    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.1178   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.7654   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.7706    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -0.4673    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.7049    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.4641   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.7012   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.1837   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.5058   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -1.3315   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -0.1932    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.5101    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.3384    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9609

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
3 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
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>
0000258900000004

>  <PUBCHEM_MMFF94_ENERGY>
2.6928

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230736725782656
16714656 1 18055096296839768308
18185500 45 18410575101843214439
23552449 11 18129085896095596673
29004967 10 17968103061314628872
5943 1 10805113302769994604

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
2.36
1.25
0.88
0.01
0.31
0
-0.89
0
0
0
0
-0.03
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
165.74

>  <PUBCHEM_SHAPE_VOLUME>
77.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
