7868
  -OEChem-04252410383D

 24 23  0     0  0  0  0  0  0999 V2000
   -1.1316   -0.0064   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.0413    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.2545   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -0.0670    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -1.2468   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.0636    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.2580   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.2188   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.9247    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.8124    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    1.2620   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    1.3135   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    2.1635   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -0.0918    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -0.9626    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    0.8067    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -1.1903   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.1634   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -1.3445   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -1.1347   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -1.8257    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.8578   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    2.1758    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    1.2350   -0.5691 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7868

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
2 0.14
23 0.15
24 0.15
6 -0.28
7 0.14
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 3 4 5 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>
00001EBC00000001

> <PUBCHEM_MMFF94_ENERGY>
16.1655

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17241334706076550449
12897270 3 18194390315501333068
15310529 11 18114472171213439246
18185500 45 18202277035129730630
21040471 1 17131844131138433507
23235685 24 17346324769220557086
23235687 12 18341610434219753886
23552423 10 18412821399972709142
24536 1 17312813883878140492
29004967 10 18041568038836542321
369184 2 15068888819541753465
5084963 1 18272358746574444183

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.25
1.39
1.03
0.57
0.02
0
0.04
-0.27
0.35
0.39
-0.47
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.213

> <PUBCHEM_SHAPE_VOLUME>
109.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$