82229
  -OEChem-12282219383D

 27 28  0     1  0  0  0  0  0999 V2000
    0.1748   -2.0150   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.2137    0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4223    1.2179    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.0034    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.5551    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.9075   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.9343   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -0.9137   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.1288    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.2973   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -0.6376    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.9052    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.0892    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.2790    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    1.3605   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    0.5559   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.2407   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    2.8390   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.9074    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.5737    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -1.6317   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.5068   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.1517   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.5631   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.0753    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.9859    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.5150    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82229

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001413500000001

> <PUBCHEM_MMFF94_ENERGY>
40.8221

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9571800193601663305
13024252 1 16226884424550755384
137420 1 13355580920208084993
14128692 85 18053961819994089807
16945 1 17753306704634446344
21040471 1 17906168451801007720
21922407 69 17386299713513748792
22344851 341 17545888590672874186
23552423 10 17676765375293157858
2748010 2 18339630226489211293
29004967 10 18273209798617839665
369184 2 18263906775069515784
5084963 1 18337395941815805786
528886 8 18270419220794903453
68250623 7 17749387048818681777

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.54
1.72
1.22
0.16
0.12
0.15
-0.65
0.02
-0.31
-0.31
0.28
0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.765

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$