5280567
  -OEChem-04252404423D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.9058   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.9534    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.8246    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.7354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -0.6477   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.5457    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -1.2288   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.7425   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.9777    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.0650    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    2.6299    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -2.3096   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    0.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    3.2054   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.2055    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    2.9875   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.6320    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.2371    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280567

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.14
11 -0.15
12 0.08
13 0.71
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.15
21 0.45
3 -0.57
4 0.03
5 -0.17
6 0.08
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 1 4 5 6 9 13 rings
6 4 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0050933700000001

> <PUBCHEM_MMFF94_ENERGY>
39.9904

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341607097278429104
10967382 1 17906452121489961508
11206711 2 18409168796427415940
11769659 78 18409725188103062298
12032990 46 18337113487602583731
13380535 76 18124872361522090045
14325111 11 18410575089290608928
161256 15 18269271433850940400
16945 1 18338797810276900933
193761 8 18050567344242255239
19973954 147 18410856559798272516
20510252 161 18343300370712168304
20871998 184 18201719543942579895
21501502 16 18410299120367071708
2334 1 18266741470580426509
23402539 116 18270387296915117285
23463225 33 18337956791239867583
23552423 10 18260550060348186252
23559900 14 17983014454461583246
241688 4 18409730698662199929
2748010 2 18339073916729159989
5084963 1 18272652359107472144
528886 8 18122619453443487504
54173680 148 18338517422079877530
6333449 129 18339921494007064061
7364860 26 18198062684691987240
8809292 202 18333735727499319323

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.66
2.32
0.59
1.9
0.81
0
-1.46
0
-1.44
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.086

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$