86287521
  -OEChem-10091912503D

 31 32  0     0  0  0  0  0  0999 V2000
    4.2495    3.1404   -1.3847 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.5558    0.7154 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.0890    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    1.2352   -0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.3238   -1.9460 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9279   -3.3374   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    2.6470    0.4935 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.3509    1.0002   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -2.2938   -0.8137 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4954    1.5356   -0.0545 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.2982    0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.0341   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.4578    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    0.8628    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.3739   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    0.7789    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -0.3620    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.4392    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.0817    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    0.8940   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.4303   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497   -0.5453    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    0.7107   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -0.9217    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -0.8414   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    1.2355    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    2.4002    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.0611    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    1.4631   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.9206    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    2.1082   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 30  1  0  0  0  0
M  CHG  4   5  -1   7  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
86287521

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.91
11 -0.51
12 0.13
13 0.08
14 0.13
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.11
20 -0.15
21 0.11
22 0.11
23 0.08
24 0.3
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.02
30 0.06
31 0.45
4 -0.53
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 11 acceptor
1 2 hydrophobe
1 4 donor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 12 13 14 15 16 18 rings
6 17 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0524A4A100000002

> <PUBCHEM_MMFF94_ENERGY>
73.4668

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.06

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18264771150302234950
11089746 13 18186519882441902952
11315181 36 16773792602065138466
12107183 9 18336542695408086930
12236239 1 18408602565467263290
12616971 3 18186798093575738986
12788726 201 17489027037873916409
13073987 5 18263081171029316986
13167372 99 18334859368575240976
13167823 11 18339360868216791618
14117953 113 18340486643200116836
15064981 113 17845656928593949780
15064981 194 18265634215417104001
15183329 4 18341619174968707658
167882 2 17986396581676377431
17844677 252 18262809587103728554
18335252 114 18187638064134512604
19489759 90 17274820229367844499
20511986 3 18410563003395134504
21033648 144 17750510857630307094
21033648 29 15936677255420416766
21033650 10 16199330705850081456
21709351 56 18335136510304249494
23402655 69 18409730677450931906
23559900 14 17917417770144985968
249057 3 18411418384886993658
268830 7 17822002151397605920
2838139 119 18188205408425222077
29717793 49 18272654511582503966
300161 21 18413105074394298370
3004659 81 18411981330714045202
3472631 163 18409733958552894709
34797466 226 17060062609430636976
4073 2 17749678493089869754
474 4 18186523228353139562
497634 4 18042118920196190911
5104073 3 17603866758355973880
559249 180 18343015571278179090
57724786 102 16950856915673891156
59755656 520 17313105237343326019
633830 44 18040433330426711298
67856867 119 18339357582793455968

> <PUBCHEM_SHAPE_MULTIPOLES>
455.63
17.29
2.94
1.15
4.3
0.48
-0.26
5.4
-0.6
-0.08
-1.04
-0.43
-0.1
-2.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.254

> <PUBCHEM_SHAPE_VOLUME>
266.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$