3083585
  -OEChem-05092409303D

 21 22  0     0  0  0  0  0  0999 V2000
    0.6600   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.5719   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.0982   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    0.7770    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -1.6280    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.5416    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -0.0884    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    2.0810    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.8433    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.7606    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.2139    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    2.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    2.9632   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.9370    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.4023   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    3.3100   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -2.4951    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    2.3550    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.7240   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083585

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.45
3 -0.53
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 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>
38

> <PUBCHEM_CONFORMER_ID>
002F0D4100000001

> <PUBCHEM_MMFF94_ENERGY>
42.9271

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682566387458789
11206711 2 18193841671978603325
12423570 1 17605002407263506533
12524768 44 17905610256349866422
13140716 1 18410573972303557456
13380535 76 17979347882922740758
16945 1 18338797788933809829
193761 8 18266740370852390983
19973954 147 18266179607079618789
20588541 1 18193279593871751237
21040471 1 18266741461890453504
21501502 16 18338799042927214165
2334 1 18338517555091942884
23463225 33 18335417916112980010
23552423 10 18118684567552079628
23559900 14 18126583421550552204
241688 4 17257935892572690673
2748010 2 18410575119054524396
2897 32 18193275410531484892
5084963 1 18059015106620919507
528886 8 18339356366468196625
66348 1 18410573972277105272

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.41
2.72
0.59
0.16
0.45
0
-0.49
0
-0.13
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.23

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$