234140
  -OEChem-06181323133D

 31 32  0     1  0  0  0  0  0999 V2000
   -3.5600    1.5452   -0.1013 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -2.3928    0.3413 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    1.0090   -0.4196 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    2.4011   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.1254    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9824   -0.8921   -0.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0719    0.8405    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.1630   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.4364    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -1.5698   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.4072   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    0.4717    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.1527   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.0060    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -0.6304   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -0.5570    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.8244    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    0.2327    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.8422   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.4301   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    0.3582    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -0.9225    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.1673    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -0.8532   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -2.3002   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -2.1066   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.9149    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.2082   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.0554    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.0574   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.9274    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
234140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
5
7
8
6
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.23
27 0.15
28 0.15
29 0.15
3 0.84
30 0.15
31 0.15
4 -0.7
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
3 1 5 9 hydrophobe
3 2 6 10 hydrophobe
5 3 5 6 7 8 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0003929C00000002

> <PUBCHEM_MMFF94_ENERGY>
44.1011

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17060618889230970512
11132069 177 18201438056191665398
11370993 70 16845566504775622414
11471102 22 17060617828558703442
12251169 10 16415477194405946486
12346177 29 18272364278708476087
124424 183 17274822420165142520
12500047 106 18201717306238251141
12553582 1 18261117391484825654
12592029 89 18335986364014937027
12633257 1 17632300030060369122
12670545 47 17560802126085069924
13296908 3 17967534618240551704
13296909 8 17561359608476389357
13581323 91 18202013135064106929
14289901 80 16558743572422021426
14577589 140 18335423443793873241
15309172 13 18333452019102580970
15375358 24 18060129930091883840
15375462 189 17676496093865555560
15653759 3 17632582660251231346
15775835 57 18340201886778655802
15906896 17 17679573450628735309
16752209 62 18041263388221486261
16945 1 17702960136039327325
17834072 14 17632284714180383741
18186145 218 17704079468909603818
19422 9 17023198135775684089
200 152 16950281802172250008
20279233 1 17917427597151295828
20281407 28 18342176644295991572
20361792 2 18187364363106428484
20528008 55 17275098410152286880
21731516 1 18040714805113121892
23402539 116 18040436573369365764
23419403 2 17056645357551465345
23559900 14 17846779577384037102
2748010 2 17980221702899151749
3286 77 17418085564081302190
4340502 62 16987182478201233619
465052 167 17751949001686293891
5706482 22 18410576154753669915
69090 78 17203324486109307013
74978 22 18188491401052834966
81228 2 18188769418739881516

> <PUBCHEM_SHAPE_MULTIPOLES>
339.14
6.96
1.91
1.57
4.14
0.34
-0.25
0.51
-0.87
-1.51
0.28
-0.2
0.04
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.762

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$