13710589
  -OEChem-10012103553D

 10  9  0     0  0  0  0  0  0999 V2000
    0.6678   -0.7222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.1691    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.1690   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.7370   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.7368    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.5087   -0.9240 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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13710589

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.22
10 0.5
2 -0.51
3 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00D134FD00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856564108908134
16714656 1 11095890371041969051
20096714 4 9583225150364578071
21015797 1 17978229692360842695
5460574 1 18410856546786549191

> <PUBCHEM_SHAPE_MULTIPOLES>
80.3
2.59
0.86
0.62
0.07
0.09
0
-0.12
0
-0.09
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
119.199

> <PUBCHEM_SHAPE_VOLUME>
60.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$