70154860
  -OEChem-05102410543D

 36 37  0     0  0  0  0  0  0999 V2000
    0.0508    3.8570    0.6684 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.7469   -0.8941 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -0.3527   -0.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -1.7156   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -2.4857   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.2192   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.5835   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.2596   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    2.5027    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.8671    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.8193   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    2.8266    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -3.9471    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.6074    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.2018    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.2819   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.8859    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.1070   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.2751    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -1.3855    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.8098    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.1367   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291   -2.0235    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -2.4054   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -0.7245   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    2.1249    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    1.4177   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    3.8211    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -4.4371   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -4.0505    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -4.4767    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.7876    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    1.2937   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.5933    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -3.2706    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -1.6882   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  3  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70154860

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
22
19
31
17
5
21
25
10
16
13
6
20
9
32
24
8
28
27
26
30
14
15
4
7
29
3
11
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 -0.18
12 -0.15
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.28
6 0.03
7 0.08
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 13 hydrophobe
1 3 acceptor
6 14 16 17 18 19 20 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042E7A6C00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9836

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18407761422266451422
10616163 171 18340202977558268415
10906281 52 17986961748043880845
11045515 52 18186800253407024565
11056379 131 18268718211898198469
11315621 246 18338245855925178350
12107183 9 17040633891186072376
12236239 1 18115875104853271877
12553582 1 18270666692705903815
12760667 363 18412822513192256175
12788726 201 18334853943699458106
12969540 37 18119802766888476709
13103583 49 18059029375193672507
13167823 11 18264488391130276642
13631057 29 18409448119725971538
13740256 8 18339081604984285919
14767858 380 18117287050172385260
14787075 74 18187929538000485106
14863182 85 17470445600792420957
14866123 147 18411702059472646115
15042514 8 18340208484328353297
15250474 111 18189887626508055330
15352361 1 18337669823533378363
15927050 60 17405428187663600639
17492 89 18339643331009814710
21054139 6 18186518809264964602
221490 88 18338795731623648977
22950370 63 18411984671644836707
23402539 116 18337387124369266468
23557571 272 17988084365994179644
23559900 14 18339347669777048841
23598288 3 18270111319079710325
238078 22 18412263917538977457
329604 57 18336266837779042286
335352 9 18411696592058159357
3421961 26 18123750026860096299
4214541 1 18267019453891319228
5104073 3 18272364240138115088
5486654 36 18337680801849121387
67856867 119 18334852776427968264
77779 3 18267021661715363044
7970288 3 18267581489223253503
9709674 26 18126567816905204118

> <PUBCHEM_SHAPE_MULTIPOLES>
404.39
12.2
4.47
0.78
6.93
0.29
0.02
-11.04
-1.23
-5.82
1.19
0.22
0.05
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.426

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$