526618
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.8780   -0.7708   -0.6279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.5626    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.7392   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -0.4749   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.4609   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    2.1360   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -0.7790    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.0477    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -2.5358   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    2.4818    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.2454   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    2.7964   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -1.0853    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -0.3145    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    1.1314    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -0.1855    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526618

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
4
6
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
13 0.15
2 -0.28
3 -0.04
4 0.05
5 -0.15
6 0.18
7 -0.01
8 0.23
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 2 3 4 5 7 rings

>  <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>
0008091A00000004

>  <PUBCHEM_MMFF94_ENERGY>
5.2011

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411416249897831658
16714656 1 18338526239531685238
18185500 45 18334582377359420142
21040471 1 17759812441916219780
23552423 10 17613442554886856621
29004967 10 18410864290670846610
369184 2 18187072945422819802
5084963 1 18126295142432189534
528862 383 17758672639363932568
54338 74 18261383464434460688

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
2.96
1.76
0.77
1.56
0.85
0
-0.61
0.62
-0.32
-0.17
0.31
-0.04
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.838

>  <PUBCHEM_SHAPE_VOLUME>
102

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
