66988919
  -OEChem-04252412513D

 14 14  0     0  0  0  0  0  0999 V2000
    2.9344   -2.1081   -0.0013 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.9382   -0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    1.1572   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.2024   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.6483    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.3092    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.7258    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.5435    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.2044    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    1.0649    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.8021   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.6168   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -2.2751    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    2.1288   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  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  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66988919

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.19
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 -0.15
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>
03FE2B7700000001

> <PUBCHEM_MMFF94_ENERGY>
19.7646

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18337959965658776606
14576447 43 17912912075001284503
161256 15 18411984667502811262
16945 1 18338516477123729860
193761 8 18338797806092735908
19973954 147 18338796719502829356
20201158 50 18261954179736479379
20588541 1 18191588755452354170
20645477 70 18410567410148092519
20871998 184 17985821545341729902
20871998 22 18270687454730838726
21040471 1 17906170655113949313
21501502 16 18338804420389734088
21501925 9 18338222800445897690
2334 1 18410573968156243756
23402655 69 18340188766544759823
23552423 10 18261397706730708510
23559900 14 17837489645139592622
241688 4 18263927644183842088
2748010 2 18338510846500713252
5084963 1 18272932691639005154
68250623 7 18338804411757640482
7364860 26 18342737438386839794

> <PUBCHEM_SHAPE_MULTIPOLES>
220.19
4.6
2.23
0.62
0.2
0.25
0
-2.47
0
0.3
0
0.12
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.722

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$