154496
  -OEChem-10171906203D

 22 23  0     0  0  0  0  0  0999 V2000
    0.4751    0.0890    2.8970 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.0805   -2.8978 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.6229    0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.0995   -0.0039 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -2.0821    0.0035 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.5366    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.0651   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.2506   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.0228    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.0258   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -0.8500    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.5431   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.2017    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.2045   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.6581    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    1.7348   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.2926    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.6343    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.2713    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -0.2765   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    2.7336   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    0.8077    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 0.11
12 0.11
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 0.11
18 -0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00025B8000000001

> <PUBCHEM_MMFF94_ENERGY>
52.9717

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18268990882360731162
11582403 64 16619485894503443817
12236239 1 17676489427770389421
12403814 3 17917417736165132964
13140716 1 18339650048675899185
13583140 156 17914022375786828906
13965767 371 17031355159319387084
14115302 16 17677333960470738983
14178342 30 18201175269134669899
14787075 74 17968940923972985120
16752209 62 18261375781355510435
16945 1 18339644425803988097
18219364 16 16487248867943910476
200 152 16732980925048743415
20344682 1 17703786990110896476
20510252 161 18342459188281975496
20511035 2 17414426500736487895
20600515 1 18200609080148322121
22112679 90 18114477690214987309
23402539 116 18413384324008257087
23419403 2 15744081490167365971
23493267 7 17987797389485499298
23526113 38 17416683548942270986
23557571 272 18200879482609835389
23559900 14 18199752436711492590
23598291 2 17458350744741584407
2748010 2 18265884943023441069
474 4 17097222855554514684
568465 68 17131838689298844382
6442390 28 17552096004165074689
7364860 26 17981607375049688233
77492 1 17676209048031509701
81228 2 17913517686622009953

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
7.07
2.4
2.05
3.34
0.87
0
-3.22
0.01
-2.24
0
1.11
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.71

> <PUBCHEM_SHAPE_VOLUME>
248.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$