84682
  -OEChem-05052412163D

 15 14  0     1  0  0  0  0  0999 V2000
   -0.5176   -1.3555   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.0201    0.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7346    0.6996   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    0.6824   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.0063    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -0.0723    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.7499   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    1.7291    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.7092   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.1392    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    1.7076    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0113   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.0909    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.5598   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.3142   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84682

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00014ACA00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2157

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8933631472987474090
16714656 1 18334299734167396804
20096714 4 18334297569329884112
21015797 1 9652816509651066865
21040471 1 18411140203606750152
29004967 10 15502096336793355904
5460574 1 9583517616051894368
5943 1 16407051331838574179

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.36
1.07
0.64
0.48
0.29
-0.02
-0.39
-0.04
-0.2
0.08
0
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.274

> <PUBCHEM_SHAPE_VOLUME>
67

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$