61171
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.1364   -1.2304   -0.3289 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.2936    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -0.6189    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    0.6785   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.1342   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.2570    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.3835    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.4856    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.5615    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.7164   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.7822   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.7352   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.9298    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.6400    0.2855 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  5  2  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
  4 11  1  0  0  0  0
  5  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61171

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
5
2
14
13
3
7
6
9
4
11
16
8
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
3 0.23
5 0.65
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 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>
0000EEF30000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.4324

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511464420239617730
16714656 1 18410577262448900926
20096714 4 18339644541725751179
21040471 1 18412545413821531038
24536 1 17387966727575702359
29004967 10 18408890633123756298
5460574 1 9295291637936020794

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
2.98
1.27
0.68
0.32
0.03
0
-0.25
-0.16
-0.15
0.07
-0.08
0.07
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.785

>  <PUBCHEM_SHAPE_VOLUME>
83.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
