71721497
  -OEChem-04252403123D

 17 18  0     0  0  0  0  0  0999 V2000
   -0.1423    3.3420   -0.3890 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -3.3419    0.3907 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    1.3400   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.3399    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.0000    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    1.7134    1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.7133   -1.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    1.1390   -0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.1391    0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.7240   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.7241    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.7051   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.7050    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.4716   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -1.4718    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    2.6500    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -2.6498   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721497

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 0.29
11 0.29
12 0.08
13 0.08
14 0.11
15 0.11
16 0.4
17 0.4
2 -0.11
3 -0.08
4 -0.08
5 0.24
6 -0.4
7 -0.4
8 -0.41
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 8 acceptor
1 9 acceptor
5 5 8 9 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0446621900000001

> <PUBCHEM_MMFF94_ENERGY>
40.6613

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337391642474245699
11206711 2 18048880688851739261
12382932 28 18337382859087024544
12423570 1 17904779012674405306
12524768 44 18413105069513859399
13140716 1 18409729517498474001
13380535 76 18196082463785957130
15490181 8 18050288373125684367
161256 15 18339923714679274956
16945 1 17167861963242917261
193761 8 17688306781314386789
20588541 1 18339644571859211016
20871998 184 17620758718174745238
2334 1 18409449219305865735
23526114 1 18409729560474526927
23552423 10 18335423417918535423
23559900 14 18196952165664789300
241688 4 18337397032515966049
2748010 2 18408886239303510687
5255222 1 17904764379747344069
7364860 26 18202002131568858496

> <PUBCHEM_SHAPE_MULTIPOLES>
281.27
3.81
3.63
0.78
0
0.66
0
-0.57
0
0
0
0
-0.43
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.239

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$