122370
 OpenBabel05082101313D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.9187   -0.7671    0.3702 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.6510    0.2125 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.7366   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.8528   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.6779   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.6687   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.6581    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.8918   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    1.0112   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.6149   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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>
122370

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
10 0.18
2 -0.41
3 0.46
4 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>
0001DE0200000003

>  <PUBCHEM_MMFF94_ENERGY>
5.3427

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10734788732309714979
16714656 1 17980212099093866796
20096714 4 18339360768809629393
21015797 1 9583249318055966319
5943 1 15335484977319661159

>  <PUBCHEM_SHAPE_MULTIPOLES>
90.02
2.32
1.22
0.75
0.46
0.04
0.02
0.64
0.12
-0.21
-0.03
0.02
-0.05
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
126.976

>  <PUBCHEM_SHAPE_VOLUME>
70.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
