1483
  -OEChem-09042102163D

 13 13  0     0  0  0  0  0  0999 V2000
    1.3385   -2.8717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    2.8718   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.0002   -0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.0001   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.2079    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.1491   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.1490    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1483

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000005CB00000001

> <PUBCHEM_MMFF94_ENERGY>
19.8425

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233872697136719
13380535 76 17980475990263613868
13380536 305 18338805627106914717
161256 15 18196655086132375118
16945 1 18410855464665767685
193761 8 17762056541001275140
20645477 70 18409440423957064551
20871998 184 17408229279540707559
20871998 22 17981891843544874567
21040471 1 17906172106865623393
2334 1 17978228592923015939
23552423 10 18412542150031456063
23559900 14 17766295537049625508
241688 4 17906172854179091457
2748010 2 18048322429092074175
81228 2 17401484849477241475

> <PUBCHEM_SHAPE_MULTIPOLES>
217.75
3.63
3.21
0.65
3.57
0
0
0
0
-2.74
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.123

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$