8118
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0059   -1.8099    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.6253   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.6262    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.2625    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    0.2650   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    1.2640   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    1.2700    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.2162   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.0539   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -1.2122    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.0559    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.3439    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.8533    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -0.3384   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.8539   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.7523   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    1.8913    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.9187   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    0.7612    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    1.8997   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    1.9221    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8118

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
10
20
2
9
21
6
4
8
7
17
12
16
19
3
18
14
11
5
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
3 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 4 5 hydrophobe

>  <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>
00001FB60000000A

>  <PUBCHEM_MMFF94_ENERGY>
3.3184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16826720093722687647
10149128 76 18337106757335998925
14390081 3 18411700976196518121
15775835 57 18410857663446761413
18342897 96 18270679886739591228
20096714 4 18410575063188515275
20211469 16 9079119964029515240
20653085 51 18338531840564645512
21028194 46 18410019839891614146
21040471 1 18411698807174723674
23552449 1 17547008988895655758

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.98
1.74
0.81
0.02
0.38
0
-2.77
0
-0.01
0
0
0.07
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.613

>  <PUBCHEM_SHAPE_VOLUME>
103.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
