8991
  -OEChem-12171808053D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0879   -1.1513   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -1.8794    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -1.0701   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.1988   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.5599    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.4265    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.1486   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.7739    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.0720   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -0.6964   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.5035   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    2.5558    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.1844   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.9256   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -0.1351    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.1351   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -1.5855   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -1.9920    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8991

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
1
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000231F00000005

> <PUBCHEM_MMFF94_ENERGY>
38.3626

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340193107912800272
11206711 2 18335700477436881069
12032990 46 18411143527964412134
14128692 85 18411422816728753788
161256 15 18410569625997451276
16945 1 18122344841856138209
193761 8 17834113430574999686
20871998 184 18129658595714496366
20871998 22 18271536298891836734
21040471 1 17185596265249707201
23552423 10 18260832617561826916
241688 4 18337953389647284217
2748010 2 18410284796493046525
5084963 1 18273494554875750425
528886 8 18338792291428581033
53812654 25 18201151156576307926
7364860 26 18127128795568785208

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.02
1.99
0.59
0.75
0.58
0
-1.75
0
-0.07
0
0.01
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.617

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$