12048
  -OEChem-05052422473D

 23 22  0     0  0  0  0  0  0999 V2000
    0.0001    0.3876    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.8414   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.1176    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    0.8412   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    0.5516    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.0553   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.5512    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9276    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    1.9249   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.3814   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.3500    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -1.3503    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    0.3812   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.9248   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.5223    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    1.0135   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    0.9571    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.9137   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -3.0954   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -1.9138   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    1.0129   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.5226    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.9569    1.2690 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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12048

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
4 1 2 3 4 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>
00002F1000000001

> <PUBCHEM_MMFF94_ENERGY>
2.3906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.36

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16478307502027075203
16714656 1 18334858376094527301
18185500 45 16682892990820940614
21040471 1 18410294739415884320
23552449 1 17982448505692242968
23552449 11 17900818254285218955
29004967 10 17835237840228430523
5084963 1 18040716965265588793
5943 1 8705685979261985323

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.95
1.71
0.81
0
1.21
0
-1.42
-0.27
0
0.28
0
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
248.031

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$