18317848
  -OEChem-04242419323D

 14 14  0     0  0  0  0  0  0999 V2000
    0.9181    2.8966   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -2.8966   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    0.0000    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    0.0000    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -1.2080   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    2.1422    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -2.1461   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -0.9198    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18317848

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0117821800000001

> <PUBCHEM_MMFF94_ENERGY>
22.3767

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10342708911583689645
161256 15 18124885546908314374
16945 1 18410855460376075141
193761 8 17690279313754034500
20511035 2 17899145085076193975
20588541 1 18335143072518295003
20645476 183 17823435953246918190
21040471 1 17906452482478412325
21501502 16 17979357452004452674
2334 1 17978511167469376647
23402539 116 18271513243945033918
23402655 69 18195508317860643773
23463225 33 18262796264173172634
23552423 10 17902509620848794052
241688 4 17905893578331131361
2748010 2 18120374525672064031
5084963 1 18059011803780428427
528886 8 18411414024925443698

> <PUBCHEM_SHAPE_MULTIPOLES>
227.41
3.53
3.11
0.63
0.57
0
0
0
0
-1.32
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.869

> <PUBCHEM_SHAPE_VOLUME>
140.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$