11592
  -OEChem-05062419073D

 26 25  0     0  0  0  0  0  0999 V2000
    0.5793    0.3914    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -0.3827   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    0.2470    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -0.1916    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.2291    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.8355   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.2968    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -0.9673   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.4609    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.0478    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -1.4553   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.0770   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.7886    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -0.5603    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -1.3215    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.6968    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.8033   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.2647   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    0.8356   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    1.8717   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.4369    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    1.7610   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    1.8457    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -0.6234   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -2.0369   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -0.8451   -0.2837 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  9  1  0  0  0  0
  1 10  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  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11592

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002D4800000001

> <PUBCHEM_MMFF94_ENERGY>
7.5981

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.323

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18263928902429781629
12932741 1 16774077366791430153
12932764 1 18202569492221629905
14325111 11 18413386531679482235
14390081 3 18334861661823850848
15310529 11 18412828014090099351
20653085 51 17313372384651657901
20711985 344 16269701584948218536
23235687 12 18261956254105125358
23552423 10 18334857173503859923
29004967 10 17748829600913415672
3248919 1 18040151837789830058
5084963 1 18260539013676457219
8030462 33 18409168835076787967

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
4.68
1.27
0.93
0.67
0
0.13
-0.49
0.66
0.13
0.04
-0.26
0.1
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
289.385

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$