123388
 OpenBabel05082101313D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0930   -0.5625   -0.3305 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.7270   -0.1774 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.5031    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -0.2662    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -0.4014    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.3553   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.8796    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.1154    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.6399   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3884    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.1434   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    0.1724    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.9028    1.2072 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  5  1  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
  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123388

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
7
6
8
5
10
9
11
13
1
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
5 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>
0001E1FC00000007

>  <PUBCHEM_MMFF94_ENERGY>
2.3508

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 10231753379383518551
16714656 1 18341893008644710925
20096714 4 18273489087514335708
5460574 1 9511461125873127132

>  <PUBCHEM_SHAPE_MULTIPOLES>
110.6
4.5
0.93
0.7
0.08
0.05
-0.03
-0.44
0.57
-0.16
-0.03
-0.06
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
160.717

>  <PUBCHEM_SHAPE_VOLUME>
84.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
