23110
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3766   -0.8831   -0.5229 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.7953   -0.6551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.5817    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.7649    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.5176   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.6129   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.5833    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.4151    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    1.6063    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    0.9291    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.6121    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    0.3490   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.4481   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.5704   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.5595   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.5782    0.7925 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  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
  3  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
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23110

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00005A4600000008

>  <PUBCHEM_MMFF94_ENERGY>
11.9838

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 15285628945355019816
15310529 11 18267591388620678055
16714656 1 18334010571257229133
20096714 4 16443335533198158461
20211469 26 15482391958984134134
20651381 22 9583511023234676175
21040471 1 14924212880641045032
23552449 11 15482378845979623827
24536 1 17679295523167858084
29004967 10 14548737326229972855

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
3.34
1.15
1.05
0.08
0.01
0.13
0.07
-0.89
-0.03
-0.05
0
-0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
200.711

>  <PUBCHEM_SHAPE_VOLUME>
96.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
