66988798
  -OEChem-04182403263D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.4254    2.2017   -0.0008 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    2.0190    0.0018 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.0071   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.0771   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.7495    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -0.3145   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.7699   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.8341    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.6165    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.0983   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -2.8546    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -2.4723    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.9691   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66988798

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 -0.15
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.19
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.08
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
03FE2AFE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.2133

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410290315726124997
12423570 1 12723042863190885813
13380535 21 18195819470100773063
13380535 76 18194396702138794479
14325111 11 18410856521385978054
14897335 6 18194395598321747357
16945 1 18410574032449118247
193761 8 17978509728407750435
20871998 184 18272373096023328615
21040471 1 18266458702612695009
21501502 16 18265889151474180171
23402539 116 18342446075905102471
23402655 69 18125141755383999677
23552423 10 18188776024568101802
23559900 14 18272091536244407438
2748010 2 18268156348687605951
5084963 1 18130789009447337587
528886 8 18339073770515655657
53812653 166 18270676472172071105
6333449 129 18340764853737885805

> <PUBCHEM_SHAPE_MULTIPOLES>
220.19
4.32
2.27
0.62
1.46
0.11
0
-1.75
0
-1.22
0
-0.1
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.438

> <PUBCHEM_SHAPE_VOLUME>
131.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$