311198
  -OEChem-05181309513D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.6495   -0.9643   -2.6014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    1.5360    0.1857 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -3.0658    0.4482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -1.1451    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    1.0089   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    0.9504    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -0.9795    0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -0.5030    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.3644    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.8660   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.5125   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.8566    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    1.3737   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.5278    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.2597    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.3701   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -0.0974    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486    0.2497   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    0.5223    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.6959    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.4182   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    1.6008   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -1.5193    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    2.4465   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -1.9841    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -0.2329    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.3858   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    0.8641    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    2.6377   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    2.9715    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    2.7476   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
311198

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
17
35
39
8
9
31
28
24
32
19
12
23
27
13
45
7
42
18
34
43
25
3
14
20
29
33
44
26
41
21
38
6
40
22
37
11
5
10
15
4
16
30
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.08
15 0.78
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.11
20 0.11
21 0.28
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.18
4 -0.23
5 -0.36
6 -0.57
7 -0.55
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 donor
6 14 16 17 18 19 20 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0004BF9E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.8676

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16733267932028149660
10411042 1 17832141624845603834
10595046 47 18413668011452443415
10912923 1 18131067113091317059
11089746 13 17847060004278250488
11315181 36 16630527366447138297
11370993 144 18041563525353486691
11796584 16 15626233411983618982
12107183 9 17621608206876432379
12236239 1 18131067126055086743
12403259 415 17385999525153844822
12616971 3 18341321228544906486
12730499 353 18187653496463703530
12788726 201 17560528304360273521
12916748 109 14996284686641398415
13167372 99 18268431235601391553
13533116 47 18271241612680256195
13583140 156 18342181115520613667
13631057 29 18125435569190139935
13675066 3 17603874394491372827
13955234 65 18188204304792804658
14528608 73 18060416954182275560
15048467 5 18411420617753185433
15081414 286 18113901555028511052
15183329 4 16917075438147568700
17870717 6 15052016784149945301
18222031 100 14692567715103572170
18335252 98 18336269029030235859
19489759 90 15339121225903213553
20157964 124 18410014299695110315
20511986 3 18059841866292547225
20645477 56 17530679926783828639
20645477 70 18261949653036479018
21033648 29 17603852408416680309
21150785 3 18131064957508000621
22122407 14 18339657680595914337
22224240 67 17458348529477235579
22849339 104 16200145556120495679
2297311 6 15285647534548821191
23402539 116 18131349747925222036
23402655 69 18272931652604858166
23559900 14 18261111859825820786
268830 7 18334852767041273355
29717793 49 17775007856353591462
300161 21 17989202646628486898
3004659 81 17274826783947452510
34797466 226 14836114489980153091
34934 24 18410854382408180490
3545911 37 18260833704188429450
4073 2 18114187466358421803
4340502 62 16660360385916760642
5104073 3 18113617914934472986
542803 24 18060701688632891083
543368 44 18202001079027960897
633830 44 18413392033881313406
7495541 125 12901839327813019477
8272917 22 18412264991518457638

> <PUBCHEM_SHAPE_MULTIPOLES>
423.34
16.05
2.09
1.36
1.8
0.48
-0.76
-9.33
0.17
-3.21
0.01
2
0.47
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.741

> <PUBCHEM_SHAPE_VOLUME>
252.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$