138491
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.8895   -1.4868    0.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.0268    0.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.5137    0.4055 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -2.7730   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    1.5108   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.2621   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -3.7251   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -2.8913    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -2.5537   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    1.5231   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    2.3856    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    1.5700   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.5056    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.9836   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    2.2019   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138491

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.46
3 -0.46
4 0.69
5 0.23
6 0.23
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00021CFB00000004

>  <PUBCHEM_MMFF94_ENERGY>
13.6412

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18051987105663602314
18185500 45 17545324536944791946
21040471 1 18410851066550970752
23526114 1 17546164099750067551
23552423 10 17980761541438679501
23552449 1 17979917434230580376
23552449 11 17539401029856195305
241688 4 17041761985156350353
5084963 1 18057318392644141416

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.61
2.89
2.89
0.78
0.12
2.09
-0.04
-2.09
0.29
-0.12
0.29
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
233.274

>  <PUBCHEM_SHAPE_VOLUME>
115.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
