5311756
  -OEChem-04182422023D

 39 40  0     0  0  0  0  0  0999 V2000
    0.3824    2.2018    0.7943 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.7866   -1.1986 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.6505   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.4434   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    2.5597   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -0.7125    2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742    0.7708   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.4742    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -1.2252    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -1.3959   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -2.5364    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.3277   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    0.8807    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    0.0033    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -0.7866    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -1.0636   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.2458   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -3.7903    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    0.2891   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985    1.0435   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    1.9633    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    3.0064    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    1.0767   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -0.5755   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.7879    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    0.8832    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -1.8240   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -4.6042   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -4.0915    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -3.6684   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    1.8523   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    1.3184   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861    0.1466   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.7286    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    2.3804    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    2.7521   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    4.0940    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.5730    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    2.7589    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311756

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.14
11 -0.04
12 0.27
13 0.11
14 0.28
15 0.81
16 -0.15
17 0.08
18 0.18
19 0.11
2 -0.11
20 0.27
21 0.27
22 0.28
27 0.15
3 -0.28
4 -0.43
5 -0.36
6 -0.57
7 -0.81
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
5 3 8 9 10 11 rings
6 8 10 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00510D0C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2273

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17916024564554325350
12011746 2 18340498815717519740
12403259 415 18338244884835060584
12596602 18 13623824825193883085
12633257 1 16226044547922463629
12730499 353 18334582317757496259
12769317 202 18410567366923580013
12788726 201 17130715968528034465
13140716 1 18054808418900483666
13540713 4 17983306103961993090
14341114 176 10665224822523198957
14528608 73 18411694375364326709
14681490 219 18343298137836303649
14848178 96 18410856585647541945
15210252 30 18187369821905178925
16945 1 18270139980024294946
20715895 44 18411132576225380800
21033648 29 18262240039932867112
21307412 95 17986139395177381358
21637258 2 14692574260950242476
221357 26 18341045221278068957
22289505 5 18264480686032833549
22393880 68 18271804670113237975
2334 1 17766857387363642146
23402655 69 18341896277231049743
23557571 272 17604165799780495283
23559900 14 18057618736498821228
25 1 18409168805065108699
2748010 2 17911259513567162430
3060560 45 18340765949034005727
335352 9 18410859859161220966
4072396 5 18336255770249603490
43658 37 18411415146106976211
474 4 18408039602787059073
495365 180 18411410722111326496
543358 83 18197783202537488273

> <PUBCHEM_SHAPE_MULTIPOLES>
436.18
11.87
3.46
1.23
15.27
1.54
0.07
-9.33
-6.01
-1.7
0.77
0.55
-0.27
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.196

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$