5324072
  -OEChem-04192408573D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.5026   -3.2520    0.1895 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    3.0605    0.8335 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    2.5828   -0.1183 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -2.6264   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.4388   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -1.5496   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    0.6043   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.3777    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -0.0409    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.5262    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.2347    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.2478   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -1.6461    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    0.3336   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.9229    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    1.7209    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.5052    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -0.5028    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    0.9744   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -3.1440    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -0.6657   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.8934    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    0.7716    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.6192   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    1.0756   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    3.5839    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -0.6425    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -1.4476   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366   -0.2843    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    1.2927   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    0.1464   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.8254   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -3.5349    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -2.3805    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -3.9672    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -1.1989   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.2852   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    0.2750   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324072

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
6
2
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.06
11 -0.15
12 0.27
13 -0.09
14 0.08
15 0.11
16 0.11
17 -0.15
18 0.27
19 0.27
2 -0.11
20 0.28
21 0.28
26 0.15
3 -0.11
4 -0.42
5 -0.36
6 0.44
7 -0.81
8 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 5 acceptor
1 7 cation
5 6 8 10 11 13 rings
6 10 11 14 15 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
00513D2800000003

> <PUBCHEM_MMFF94_ENERGY>
51.5951

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978228253500176858
10693767 8 18059568040874728831
10967382 1 18411703196551984200
1100329 8 18335412448768020258
11471102 20 18411980277777462633
12236239 1 17489315187704571201
12403259 415 18260833713416829869
12730499 353 18334579049345211299
12788726 201 18202567254618191144
13140716 1 18339358699004697330
13583140 156 17313667165047174889
14790565 3 18340218448236560929
14911166 2 18411990152081076862
15081414 286 18270409398321560705
16752209 62 18340211765287774144
16945 1 18411428284622931474
18186145 218 18413106169637384289
19591789 44 18339934713958670776
20645477 70 18272939331563258943
221357 26 18339631249646502557
22182313 1 18124893492761218662
22289505 5 18337097961564847437
2334 1 18051982712112505722
23402655 69 18343861143449745957
23419403 2 17680116639685274766
23559900 14 18271533112902036580
23566358 2 18127137591482427126
25 1 18337945787892494253
25147074 1 17977676311821364938
266924 87 18412547587081095561
2748010 2 18124606524558116954
2871803 45 18341331111064324341
3060560 45 18272086076233432446
335352 9 18410573989968762166
34934 24 18270115859203123984
4072396 5 18335966607001611432
59755656 215 18341617031944005804
7471813 234 18052235333425289575

> <PUBCHEM_SHAPE_MULTIPOLES>
428.3
8.67
3.92
1.05
7.28
1.49
-0.32
-3.25
-3.26
-1.69
0.95
0.14
-0.02
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.28

> <PUBCHEM_SHAPE_VOLUME>
265.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$