69467
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3139    1.3592   -0.2218 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    0.2992    0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.2183   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.3976   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.1815    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.6170    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.7559    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.4557   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.0108   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -2.2414    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.1889    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    1.4336    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.1551    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69467

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.15
12 0.15
13 0.4
2 -0.68
3 -0.14
4 0.46
5 -0.15
6 -0.15
7 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
5 1 3 5 6 7 rings

>  <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>
00010F5B00000002

>  <PUBCHEM_MMFF94_ENERGY>
5.6463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337950198465068457
14390081 3 18059853948098886928
16714656 1 18409455764704169141
20096714 4 18267027150235070511
21040471 1 18192158087806220717
23552423 10 18114753641837368230
29004967 10 18410582811309361475
369184 2 18260257555948155112

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.87
1.31
0.7
1.19
0.18
-0.01
0.02
0.37
-0.38
-0.04
0.11
0.02
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.789

>  <PUBCHEM_SHAPE_VOLUME>
87.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
