139711
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.7710   -0.0952    1.1744 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.1089    0.1363 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.7200   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    1.9884   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -0.4066    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -0.5551    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -1.2945   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.4658   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.0560   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    2.6716    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.7714   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.5330   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.9267    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.5250    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.4577    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -0.9780    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -0.7691   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -2.1933   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -1.6274   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.7619   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -1.0179   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -2.3932   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  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  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
139711

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
17
1
19
10
16
15
12
3
18
5
4
8
7
11
9
13
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.46
3 0.46
5 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
5 1 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000221BF00000011

>  <PUBCHEM_MMFF94_ENERGY>
10.6397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.35

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 10665232565753121443
18342897 137 18197218040285649365
20201158 50 18114456855164876466
20711978 78 18201714068080953220
20711985 344 17968652688311302268
21922407 69 17631189609020229144
23235687 12 18343019978030156298
23552423 10 18041002825525085016
29004967 10 18189055467771794753

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
3.82
1.86
1.07
0.08
0.45
-0.14
-1.8
0.13
-0.16
0.62
0.21
-0.1
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.792

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
