11479239
  -OEChem-10111919533D

 36 36  0     1  0  0  0  0  0999 V2000
    0.8425   -2.8960   -2.2009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -4.0497    0.8714 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.8876    1.6428 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.2794   -0.6396 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    3.0010   -1.1112 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    3.1256   -0.3729 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -2.6492   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0452   -2.3395    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1081    0.7805    0.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8864    0.4146    0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6876    2.2153    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1188    1.5366   -0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4143   -1.7000   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   -1.3436   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.2324   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -0.7994    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.3333   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.9950    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6400   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -2.0281    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.3761    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    0.8049    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    2.8862    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    1.2432   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -1.7461    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -2.1327   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -1.7971   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -0.5114   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.1380   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.0112   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -1.6054    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.5133    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.6909   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    3.3553   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.2160    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    2.8617    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11479239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
7
16
26
22
18
11
24
19
20
6
27
15
21
8
23
14
17
10
4
13
3
12
2
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 0.23
11 0.23
12 0.23
2 -0.23
3 -0.23
4 -0.23
5 -0.23
6 -0.23
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00AF28C700000001

> <PUBCHEM_MMFF94_ENERGY>
50.0435

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17617663601653627860
10759866 29 17751921573845818676
10871710 139 17400369343370351180
11321824 6 17765150957373898223
11370993 70 18340192055440571672
12553582 1 16969983156313679882
12596599 1 17556022377229970799
13140716 1 18050001400374635393
138480 1 17832425297815849816
14178342 30 18268139860250556808
1420 336 16175387435859318531
14251745 187 18051974714793716866
14251751 93 17761225701364203484
15210252 30 17465688700899359228
17093844 170 17904191543127704912
20905425 154 17113532615402603646
21141583 151 16973646144741605518
21524375 3 18270958050344242658
2334 1 17690566702821545163
23419403 2 16160702513256991658
23557571 272 16761113845501300859
23558518 356 18338232666186158493
23559900 14 18268986480104148968
23566358 2 18193821666817802957
23598288 3 17904758139397506218
238 59 18411132528848391231
2748010 2 18265625277172962043
352729 6 18266744769099414273
484985 159 15366649496575059698
5262128 65 17699013881501843367
6438718 38 17482563279438930774
7832392 63 17834956369799660755

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
6.16
5.35
1.47
1.12
2.14
-0.41
-4.19
0.48
0.91
-0.97
-0.82
0.8
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.081

> <PUBCHEM_SHAPE_VOLUME>
276.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$