8058
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.4294    0.4670    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.7745    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.7323   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.6032   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.4228   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    0.6012   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.3074    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    1.3512    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -1.6762    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.9373    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    1.6301   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    0.9571   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -1.5023   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -0.5386   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.3045   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -0.1307   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.7037    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    1.5449   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    0.5941    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.5857   -1.1192 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
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8058

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 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>
00001F7A0000000C

>  <PUBCHEM_MMFF94_ENERGY>
-1.2441

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18413387648323558581
139733 1 16298111960049823642
14390081 3 17312816057226687509
16714656 1 16702305654408785213
20096714 4 17458351792702931168
20651381 17 16298657377941474420
21040471 1 14707214279337452803
23552449 1 17242754214026241970
24536 1 17773589408421869573
29004967 10 13830128386541353486

>  <PUBCHEM_SHAPE_MULTIPOLES>
123.48
3.02
0.99
0.96
0.05
0.01
0.14
-0.17
-0.93
-0.06
0.01
0.04
0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.606

>  <PUBCHEM_SHAPE_VOLUME>
84.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
