39346009
  -OEChem-04252423493D

 37 39  0     0  0  0  0  0  0999 V2000
    4.1117   -1.1904    3.4238 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -4.0005    0.2571 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.5723    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    4.1277   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -1.3990   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.6553   -2.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    0.9230    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    2.3186   -0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    1.8228    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.5378    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    0.0892   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    2.9442   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    1.9459    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.8582    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2467   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.2914    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.6314   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.4300    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.7929   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.6096    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -1.2209    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.1298    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -0.2071   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -1.5878   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -2.5289   -2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    2.7934   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.9363    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.7696    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    1.6952   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.9067    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -2.0317    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261    0.2142   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -2.2271   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    1.4014   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -2.8915   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -2.2502   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -3.3312   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39346009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
25
10
13
21
28
15
30
8
36
14
27
7
16
34
11
26
17
22
33
20
9
32
29
18
12
31
6
5
24
2
23
3
19
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.12
12 0.62
13 -0.18
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.11
20 0.11
21 -0.15
22 0.11
23 -0.15
24 -0.15
25 0.28
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.57
5 -0.36
6 -0.53
7 -0.18
8 -0.43
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 7 8 9 10 12 rings
6 11 16 17 22 23 24 rings
6 14 15 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
02585F5900000001

> <PUBCHEM_MMFF94_ENERGY>
88.9574

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17170369854734942658
10928967 22 18187932819546008163
11069576 57 17168134582414562450
11135609 149 14708582050981938626
11796584 16 18334856121532135015
12363563 72 18410859884187336145
12549972 3 17057231152193133784
12553582 1 18408325480026120563
12596599 1 18341618139502093779
12788726 201 18260552173382672440
13402501 40 18130516244717687870
13583140 156 15338846296145659793
13911882 115 18131917061776581478
14866123 147 17983311330726436409
15003188 105 17755570891139731530
15342816 4 18187643622106828568
15420108 30 17410473799785791856
15537594 2 17967820439993165811
15664445 248 18193566777245951932
16752209 62 18188772738617264872
1813 80 18411140259800423997
18222031 100 18342457075685391517
20403669 9 18411981364662586495
21033648 29 17274818069595374331
21065201 7 18126281944161342616
21315763 87 17274813710130313087
21756936 100 13612520854081693034
221490 88 17975701898513082611
23366157 5 17754452675440928133
23379529 103 18342190954842666310
23557571 272 18200306620072101840
23559900 14 18341900705120753452
239999 70 18337673117904767088
25222932 49 18045209694710872922
3004659 81 18187085056966798606
314173 41 18336830900202573337
463206 1 18113889494538993003
5104073 3 18269274737508772065
613672 6 18341600538794452263
633830 44 13334724714001366183
6823239 73 18272097118958307854
7970288 3 18409165502193599290
86090 222 16915690083741139647
960060 61 17240199949783515375
9658208 31 17696752160045361128
9981440 41 9982316488485477208

> <PUBCHEM_SHAPE_MULTIPOLES>
492.93
11.66
3.77
1.97
7.11
0.58
-0.58
-9.13
-0.85
2.93
0.38
-5.05
-1.56
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.294

> <PUBCHEM_SHAPE_VOLUME>
282.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$