154397
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.4057    2.8523    0.0955 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -2.8543    0.0804 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.0099   -2.7686 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.8803    0.0993 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    2.8807    0.1125 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    0.0011    0.1142 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.0088   -2.6549 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -0.0080    3.1303 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.0039    0.3225 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.0010    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.0005    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.2073    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.2087    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.0034   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0046    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -1.2083    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.2078    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.0034   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.0046    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    0.0002    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.0006    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -0.0075    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154397

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
12 0.11
13 0.11
14 0.11
15 -0.15
16 0.11
17 0.11
18 0.11
19 0.11
2 -0.11
20 0.11
21 0.11
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.11
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
6 10 12 13 16 17 20 rings
6 11 14 15 18 19 21 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>
00025B1D00000001

> <PUBCHEM_MMFF94_ENERGY>
75.6697

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270662205071332306
10498660 4 18339367340321186589
11582403 64 17053813925408636416
11640471 11 17532114785115623740
11725454 13 17415246525915401920
12236239 1 17676488345486097192
12403259 415 17703500038982207800
12553582 1 18336835315846159435
12788726 201 17824841163256341139
13009979 54 17894623734586483450
13134695 92 15791729715282804478
13140716 1 18266743670341991905
13583140 156 17774708819097734850
13965767 371 17534629209268677332
14178342 30 18410566263259390603
14294032 229 18262801740990257165
14386348 63 17775008993923884158
14739800 52 18191871330790733508
15324884 4 17703789227746536052
15842332 3 17676487241626800218
16752209 62 18408605868260242427
16945 1 18410857664263971251
17349148 13 18114175333423631815
17980427 23 17822296743152152749
18186145 218 17774729666525715217
200 152 16515677849181660104
20511986 3 17676479566610303020
20600515 1 18342174475048025921
20715895 44 17100852047238404605
21033648 29 17560790026761284136
21065201 7 18342460330806553530
21792961 116 17489318447906378868
22112679 90 17967536769998061708
22182313 1 17775567537214564085
2334 1 17978511168170918777
23366157 5 17681268086189826213
23402539 116 18342171197966405911
23419403 2 17539926926910723237
23526113 38 17274264916383428166
23557571 272 18202002109814921521
23559900 14 18199754657140779030
23598288 3 17968672604507209723
23598291 2 17531251685831231750
469060 322 18338535053675483233
474 4 16516265049027116740
5265222 85 18271251633915202198
59755656 215 18339361859837422063
6049 1 17703801335264371368
7615 1 17676480661715835996
77492 1 17676488349728303914

> <PUBCHEM_SHAPE_MULTIPOLES>
485.65
9.79
2.72
2.27
0.37
0
0.32
0.01
-1.24
-4.28
-0.22
4.21
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.643

> <PUBCHEM_SHAPE_VOLUME>
305.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$