20995
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2596   -0.5125   -1.3194 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.5516   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.2377    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -1.7940    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.9652   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.7592    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    2.2747    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    0.0339    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    0.8873    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    0.6939   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -1.5862   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -2.3752   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.2496    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -0.1540   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -1.8150    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.7857    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    1.0350    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.9951   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    2.4022   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    3.1233   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    2.3106    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.0193    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.6069    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.2037   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20995

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
33
32
28
2
34
25
30
16
26
4
21
9
17
13
10
18
20
31
11
29
19
15
23
14
22
12
7
5
27
24
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
10 -0.11
22 0.15
23 0.15
24 0.15
4 0.18
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
4 2 3 4 5 hydrophobe
5 1 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000520300000021

>  <PUBCHEM_MMFF94_ENERGY>
19.2104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18337104682861552668
10857977 72 16371307553397482459
13024252 1 13336666558562054133
15775835 57 18271812344972031757
16945 1 18338801096037658715
17834069 17 18264511609348861025
20653085 51 18201729452358232989
21028194 46 18263363745042576644
23552423 10 18271796913402327215
25610 171 16153423926685149605
2748010 2 18264498454022184982
5084963 1 18272367564042017651
63268167 104 18340204081548927532

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.64
3.54
1.99
1.11
0.21
0.35
-0.09
1.4
-0.21
1.37
0.08
-0.62
-0.09
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.183

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
