79035
  -OEChem-12171809323D

 26 28  0     1  0  0  0  0  0999 V2000
   -0.1624    0.8826   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    0.7585    0.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1315    0.7582   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8505   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -1.3026    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.6755    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.6760   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    2.1461   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -0.7086   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -0.7065    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    1.5520    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    1.5513   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -2.3894    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -0.8710    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.9812    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.9817   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.8720   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    3.0204   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.2149   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    2.2157    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.3846   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -1.7685   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -0.1419   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -0.1403    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.7663    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.3806    2.1727 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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79035

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.19
11 0.1
12 0.1
2 -0.19
3 -0.19
4 0.09
6 0.09
7 0.09
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000134BB00000001

> <PUBCHEM_MMFF94_ENERGY>
54.9349

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13298030540485381826
13024252 1 16524195787600991622
137420 1 13174648121677981996
16945 1 18338514261237057816
21040471 1 17689997838645662916
21922407 69 16630241527794334179
29004967 10 18050882027663271730
5084963 1 17488157452877566802
528886 8 17982762910109021324
68250623 7 17694179363176156634

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
1.98
1.65
1.33
0.4
0.78
0
-0.33
0
0.3
0
0.03
-0.33
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.456

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$