102671
  -OEChem-06191308253D

 17 17  0     1  0  0  0  0  0999 V2000
    1.3273    0.8697   -1.8128 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.0061    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -0.2078   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    1.2090    0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -1.0893    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.4092    0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1291    1.3892    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.0075    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.4709    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -0.0373    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    1.2399    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    2.4322    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.4857    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.1610    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.1920    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    2.0097    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -2.0234   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102671

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.69
16 0.37
17 0.37
2 -0.57
3 -0.57
4 -0.73
5 -0.49
6 0.29
7 0.3
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 1 6 9 hydrophobe
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001910F00000002

> <PUBCHEM_MMFF94_ENERGY>
20.481

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.495

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12861642935159078766
12716758 59 17833294264748559996
14128692 85 18124327012228687678
14993402 34 17967537895759307324
16945 1 18410285921768833016
18185500 45 18195815059158784635
20653085 51 16810139308410829540
21040471 1 18338518671757053146
23552423 10 18262808341320405091
241688 4 17755584841240201840
2748010 2 18196368117781443685
29004967 10 18408886243609073225
4369600 1 18198924662652252708
5084963 1 17677602223768935249

> <PUBCHEM_SHAPE_MULTIPOLES>
190.04
2.98
1.58
1.17
1.42
0.55
-0.48
-0.19
-0.04
-0.35
-0.03
-0.72
-0.49
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.376

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$