10979904
  -OEChem-08192221093D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.2132    2.8905    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -0.2057    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -0.1874    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1570   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.0441   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -1.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -2.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -2.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.0339    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.0338   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.3054   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10979904

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.11
3 -0.36
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A78A4000000003

> <PUBCHEM_MMFF94_ENERGY>
32.6748

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410575050488236636
12032990 46 18338523048471535794
13380535 21 18053111622701764876
13380535 76 17979908311609118068
14325111 11 18338516331664469536
16945 1 18410575063320130726
193761 8 18050285860374923142
20510252 161 18342737408206251888
20871998 184 18273495650155695094
21040471 1 17834114147813497572
21501502 16 18121214286299510442
23402539 116 18271235105725590486
23402655 69 18196072380041640277
23552423 10 18116720595272747362
23559900 14 17767690452364486718
241688 4 18411418457442424193
2748010 2 18195521725666651852
5084963 1 18201721760340746818
6333449 129 18268426837153920964
68250623 7 18119528730653009794

> <PUBCHEM_SHAPE_MULTIPOLES>
217.8
4.43
2.62
0.65
3.1
1.42
0
-0.55
0
-2.48
0
0.02
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.933

> <PUBCHEM_SHAPE_VOLUME>
140

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$