8067
  -OEChem-10241505073D

 18 17  0     0  0  0  0  0  0999 V2000
   -3.3789   -0.2989   -0.0115 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.4037    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.3568    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.5550    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.6095   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.1975   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    1.0390    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.0670   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.0032    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -1.0071   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -1.2045    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.2031   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    1.2474   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.2565    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.8310   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.8335    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.5071   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.9230   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8067

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
17
13
9
2
12
16
6
15
4
7
10
11
14
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
18 0.18
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 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>
00001F8300000001

> <PUBCHEM_MMFF94_ENERGY>
-1.5065

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15213018254234944943
12932764 1 15769484344437122245
14325111 11 18410573955134198307
14390081 3 18413105056855999224
29004967 10 18412830166016420762
5460574 1 9295287239847233705

> <PUBCHEM_SHAPE_MULTIPOLES>
127.33
5.73
0.81
0.63
0.45
0
0
-0.27
0.05
0.07
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.267

> <PUBCHEM_SHAPE_VOLUME>
89.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
