69102
  -OEChem-04192417563D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.6967    2.6691   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    0.7312    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    1.9378    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.9380    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.7311    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -2.6691   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    1.3497   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.3698   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.9798   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -0.3697    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -1.3496    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.7330   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.0777    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    2.8106    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -2.8108    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.7330   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69102

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.08
11 0.08
12 0.08
13 0.45
14 0.45
15 0.45
16 0.45
17 0.45
18 0.45
2 -0.53
3 -0.53
4 -0.53
5 -0.53
6 -0.53
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00010DEE00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3723

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9281607129085733724
16945 1 18338517421905674246
18185500 45 18411135801307528255
193761 8 18338517421905674247
21040471 1 18194682798416088452
2334 1 18266458900154810375
23552423 10 18261111936686358150
23559900 14 17911526386077716614
241688 4 17474106497116930403
2748010 2 18338797939104678007
5084963 1 18059289859963242912
66348 1 18410855442948292609

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.72
2.72
0.56
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.39

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$