7500
  -OEChem-04262407453D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0237    0.0001    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.0001    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    1.2081    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -1.2079    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.0001   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.2079   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -1.2080   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.0001   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.8744    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -0.8738    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    2.1560    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -2.1558    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.8858   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.0001   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.8854   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.1484   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -2.1486   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -0.0003   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7500

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.15
12 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 -0.15
4 -0.15
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
00001D4C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.4513

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341332197748650170
12897270 3 18411140246867516748
15310529 11 16805316686901692769
16714656 1 18410576184211629989
16945 1 18410849967060156099
20645464 45 17916849305690653698
21040471 1 18266731381549254529
23235685 24 18410571743431912125
23552423 10 18188207576977407498
2748010 2 18049994790752230295
29004967 10 16343702140538849138
369184 2 18412537713124381058
5084963 1 18343301457227968120

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.35
1.35
0.75
1.82
0
-0.02
0
-0.63
-0.59
0.02
0.25
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.872

> <PUBCHEM_SHAPE_VOLUME>
93

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$