169830
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0612    1.3765   -0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.3187    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    0.6993    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.2300   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.0646   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.4514    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.1413   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -1.1159   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.5035    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    1.3223   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    1.3241    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -1.9477   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -1.0805    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.0491    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.0821   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -2.0333   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.5803    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169830

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
12 0.15
16 0.15
17 0.06
2 -0.57
3 0.18
4 -0.14
5 -0.15
7 -0.05
8 -0.15
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0002976600000005

>  <PUBCHEM_MMFF94_ENERGY>
6.5072

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407762542556758733
11062470 55 10447928373310384346
12032990 46 18410300211061885594
12932764 1 15792001324914625930
14325111 11 18410856568250940096
193761 8 17617940236022893252
21040471 1 18410856593999534439
21293036 1 18409449206341966172
23235685 24 18410569591415796548
23402539 116 18059564776424717941
23402655 69 18195790887985508069
23552423 10 18118407237176825890
29004967 10 18259991457075813409
5084963 1 18412263917554671728

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
5.1
1.26
0.62
0.25
0.08
0
-0.27
0.01
0.07
0
0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.665

>  <PUBCHEM_SHAPE_VOLUME>
111.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
