12468680
  -OEChem-04162401313D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.9504    1.4480   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    2.0097   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    0.5322   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.6720    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.2507    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    0.2274    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.6180    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.1398   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -2.0626   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -2.3507   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -1.5051   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -3.1273   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    2.4970   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  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
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12468680

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 0.48
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.53
3 -0.56
4 0.08
5 0.07
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 donor
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>
3

> <PUBCHEM_CONFORMER_ID>
00BE41C800000001

> <PUBCHEM_MMFF94_ENERGY>
19.0241

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338510962607307375
12423570 1 11129136888299715047
13380535 76 18339075991140445527
14325111 11 18410855438695575296
16945 1 18266459995424549671
193761 8 17906452482536441093
20871998 184 18127980899626200991
21040471 1 18410856533954537731
23235685 24 18410851023553766437
23402655 69 18196918995521248069
23552423 10 17612589338322102494
23559900 14 18343868810646494084
241688 4 16321466360339750827
2748010 2 18339371764121423911
5084963 1 17986957551237814171
528886 8 18411131411898379169
53812653 166 18342736308346379929
6333449 129 18413103987192715176

> <PUBCHEM_SHAPE_MULTIPOLES>
200.89
3.85
2.09
0.61
0.64
0.54
0
-1.99
0
-0.5
0
-0.07
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.092

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$