2836187
  -OEChem-05092413033D

 44 47  0     1  0  0  0  0  0999 V2000
    6.0444    3.5683   -0.0869 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -4.9346    0.1673 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -0.4111    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.2539   -0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    0.0643    0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    0.5833   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    1.1777   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.0246   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.4701   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -0.9221   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    0.7798    0.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5242    1.1159    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.5746   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -2.2531   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.1943   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -2.1070    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    3.2697   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -3.4126   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    2.5917   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -3.3430    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.0951   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    1.1856    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702   -0.9624   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734    1.2175    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -0.9307   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    0.1593   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -0.2255   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.4852   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.5842    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    2.0632    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.2424    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    3.1143   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -2.3232   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.6636    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -2.0508    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    4.3562   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -4.3749   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -0.7839   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.2536    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514    2.0317    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -1.8199   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3591    2.0660    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -1.7544   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4709    0.1841   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2836187

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.11
11 0.28
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.11
20 0.11
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.68
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 0.05
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.87
6 0.26
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 5 donor
5 4 7 8 9 10 rings
6 21 22 23 24 25 26 rings
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
002B46DB00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1723

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18267022752178841413
10411042 1 17977666412402620342
10595046 47 18342457054574753121
10693767 8 18058180440558592086
10835480 77 18335416881717140117
11135609 127 18340759386899132917
11135609 149 18044074787924956999
11135609 187 18339923826253966633
11135926 11 18339070588187352983
11297750 10 17678730138732793510
11719270 70 18410851101311512504
12107183 9 17837779924524473025
12166972 35 18199746938441483251
12236239 1 17989491839772607605
12597179 24 18115309006704251058
12730499 353 18336555996404584425
12788726 201 17346608448116942881
12925494 130 17480853556661335352
12977781 61 17895777182129330763
13009979 54 17629484094892773450
13140716 1 18410577332102125762
13248334 5 18410012109905646678
13383665 225 17677348103455635445
13533116 47 18412545375535960731
13540713 5 17986687986258540257
1361 2 18409449227880346361
1361 4 18340485660497254503
13785724 45 17839468786536779679
13968360 50 18337952393689287060
14068700 675 18056477240595439290
14150023 79 18261111885632385410
14790565 3 17977107082678757780
15183329 4 17775569728813930137
15250474 111 18201706384907129463
15276724 80 18339079294931041901
15927050 60 18268993253621094046
16991971 28 18198351650297975702
16993427 108 17463114757349286482
16993438 75 17974291220726969443
17138139 8 17630028597951355943
17492 89 18267583516188223845
17844677 252 18339366245679305165
18335252 98 18263368144197026411
19319366 153 18272082859323760246
19427546 62 18264209282495962300
20028762 73 18202284667556167758
20157964 124 18409450301785642225
20511986 3 18059282232618484805
20554085 129 17988351698424164128
20642791 105 17906453586569565008
20645477 70 18334574612079531075
20771845 171 17967824825819601462
21033648 29 17095233701896912279
21049683 118 17981020214919495392
21054139 6 18200026395036246103
21344244 78 18200297819984786832
21403212 168 18339636841820489800
22224240 67 18341326807950400272
23081809 10 17917709081546226521
23559900 14 18410012104840436067
23845131 108 18263644138072962690
239999 70 18201726123822174950
25147074 1 17988655038836564585
255183 451 18055640521269283054
3004659 81 18059859415945845087
335352 9 18411426142315628348
4073 2 18262241122813167523
4149490 64 18333734624457719787
439807 62 18343015615483431719
4403749 210 17904202873488737456
44280117 145 16824181811856707970
59755656 215 18408891741288927676
6025842 7 18411138039053931486
6327066 14 18120659282521637164
6695519 79 17910412889001982915
67856867 119 18341892961563679065
70251023 43 18191025590845702306
8272917 22 18411422799712376076

> <PUBCHEM_SHAPE_MULTIPOLES>
531.12
16.62
5.12
0.86
34.37
4.52
0.16
-6.29
-2.31
-13.28
-0.08
0.52
-0.01
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.651

> <PUBCHEM_SHAPE_VOLUME>
304.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$