2775328
  -OEChem-10091910553D

 28 28  0     1  0  0  0  0  0999 V2000
    2.2916   -2.3882   -0.2611 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -0.6919   -1.4534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.4022   -1.0658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -1.2118    0.2845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.7577    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    0.9888   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.2346   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.1939    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.3445    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.4659   -0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0077    1.4979    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -0.6733    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    1.6373    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.5341    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    0.6213    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -0.3195   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -0.2012   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.2768   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.1912    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -0.3583    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -0.1115   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.2934   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -1.5680    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    2.5391   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.3278    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    0.7241   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    1.0302    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    2.3476   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2775328

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
7
58
46
52
22
36
45
57
37
34
53
19
51
47
31
42
55
38
54
30
20
9
13
25
28
32
4
11
56
16
39
35
49
43
41
50
12
18
14
23
26
2
21
33
40
24
59
29
17
10
44
48
8
5
6
27
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 0.29
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.66
17 1.3
18 0.28
2 -0.34
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.34
5 -0.36
6 -0.43
7 -0.57
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 5 acceptor
1 7 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002A592000000001

> <PUBCHEM_MMFF94_ENERGY>
47.9226

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17168150078307814784
106641 1 11455590120091512063
11046707 91 17489864938753843705
11089746 13 15357694236570493244
11128504 68 18407759244264520532
11796584 16 16845565423113445495
12119455 92 12685090401564200072
12251169 10 9583511019034739026
12403260 363 18263363595446552874
12507557 5 10665229259029334303
12616999 72 18131070403363267742
12670546 177 18114179756886350175
12714333 28 17385721404535990636
13288520 33 17275105037714047041
13533116 47 17023173891671658128
14123256 10 18342461469584738820
14251718 22 18259987114679208803
14251764 18 17632580427738513177
14251764 38 15936414459309523660
14350574 20 18261115231474952619
14528608 73 18341615936500348948
14576447 43 18201710773751470407
14911166 2 18186237333897448129
15295992 7 12468936319933195444
15375358 24 18114188531710264234
15537594 2 17917711318501878495
17834072 33 17989487437562777096
1813 80 15123796184476831104
18769570 83 14851596670287743437
19489759 90 14923942366352490309
200 152 18202004317570153320
20281475 54 17987519208479796162
20300324 65 18411985736659823081
20645477 70 18337114475904023730
20871999 31 18410009905901641089
21029758 11 18408887342915622145
212916 134 14056996165698690872
21618674 57 7997969064051683564
21637258 2 16415187958291476359
231179 274 16515401863531811018
23402539 116 18261673679817422188
23402655 69 18339077095020900145
23559900 14 18337951289693236512
2838139 119 13912591788932353559
2871803 45 18412545375504597886
328317 168 18259989284059601880
351380 180 10881403136233061023
351380 3 17489864947312429031
42 15 11383834861665482176
4325135 7 18272651251517801164
465052 167 14404898154549453325
532947 4 18054788657324230680
53777708 50 18054516807368223384
57003041 33 18408326596897036924
58051976 378 18411144632372062662
9709674 26 18265627480892624714

> <PUBCHEM_SHAPE_MULTIPOLES>
336.94
11.53
1.76
1.04
1.92
0.52
-0.01
-0.51
4.31
1.24
0.16
-0.56
0.1
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.381

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$