536100
  -OEChem-04192422443D

 22 22  0     0  0  0  0  0  0999 V2000
    0.5926   -0.4288    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.4300    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    0.4301   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.4289   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.1754   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.1739    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -1.1752    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    1.1740   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.5233    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -2.0244   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -0.9118   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    2.0238    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.9093    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.5209   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -2.0243    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -0.9115    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -1.5229   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.0238   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.9095   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.5211    0.3764 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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536100

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
2 -0.28
3 -0.28
4 -0.28
5 0.56
6 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 7 8 hydrophobe
3 6 9 10 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00082E2400000001

> <PUBCHEM_MMFF94_ENERGY>
16.9784

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15366201299467803904
12716758 59 18334857173740918417
12932741 1 18410856542459920598
12932764 1 18410866455244543494
15310529 11 18272088330990645790
16945 1 18410856559639789574
19973954 147 18410857663446878336
21040471 1 16588020165196868737
23552423 10 17917710180092555462
24536 1 18338498798927491777
29004967 10 18341895216315968850
369184 2 18342175574564233195
5084963 1 18262533549154408519

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.42
1.26
1.06
0
0
0
0
0
0
0
0
0
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.655

> <PUBCHEM_SHAPE_VOLUME>
111.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$