441491
  -OEChem-04242419593D

 11 10  0     0  0  0  0  0  0999 V2000
    1.2870    0.3263    0.4243 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.3540   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.5756   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.5339    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -0.0140   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.2623    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.1431   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -0.1156    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.2197   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.1208    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.6835   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  2  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
  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
M  END
> <PUBCHEM_COMPOUND_CID>
441491

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 0.18
11 0.06
2 -0.5
3 0.06
5 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 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>
0006BC9300000002

> <PUBCHEM_MMFF94_ENERGY>
-0.0801

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 13183025128818380221
16714656 1 17821729433479462043
20096714 4 13973964328628149193
29004967 10 18131070424452690138
5460574 1 9367348141136593088

> <PUBCHEM_SHAPE_MULTIPOLES>
100.88
3.47
0.78
0.71
0.3
0.04
0.02
-0.66
0.28
-0.12
0.02
0
0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
164.269

> <PUBCHEM_SHAPE_VOLUME>
70.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$