69207216
  -OEChem-05072415253D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.3555   -1.3378   -0.0506 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.1525    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.9108   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.3679   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -0.1672    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.8242    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.4965    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.1111   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -0.3419    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.4867   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -0.8231   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.8147   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    0.6161   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    0.1633    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.6421    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    1.5744    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    2.6699   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.3571   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -1.6896    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.8475    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    0.0985   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -0.7096    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.3078   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.8483   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.9896   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    0.1843    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    1.0356    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    1.4564    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    3.4109   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    2.8397   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69207216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
49
56
44
42
30
48
12
50
8
28
27
33
39
5
31
36
45
2
54
62
53
29
40
23
61
11
4
24
14
47
13
20
52
55
6
34
43
38
7
17
35
16
22
32
37
15
21
3
60
51
25
9
10
18
26
19
59
58
41
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.18
17 -0.3
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
4 -0.14
5 0.08
6 -0.15
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
042004B000000001

> <PUBCHEM_MMFF94_ENERGY>
55.8021

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409166572125193957
10498660 4 18273217469603828528
10680689 15 17846779632828514327
10912923 1 17749107803072273256
11315181 36 17895195545067900954
12107183 9 17755852022507885634
12236239 1 17894908546489155386
12390115 104 18058463032178904129
12403259 415 17775281681402795305
12403814 3 17603864486075570277
12596602 18 17312823801147628953
12670546 56 17313379019880303196
12916748 109 18410298033619085019
12969540 114 17060048229473701341
13073987 5 18408319973556462706
13533116 47 17749379374060556898
13675066 3 12757154592930246558
15042514 8 18197499743545252727
15196674 1 18340206297562499007
15375358 24 17775565325606905014
17844677 252 18271813444884436904
18186145 218 17131834265614593290
19050596 39 17894630349036461944
19489759 90 18412261744322234443
200 152 16008740338305521499
20645477 56 18202566185408204115
20645477 70 16343716408789667166
21033648 29 17131823266055395867
21065198 48 18114177519345668930
21065201 7 18343585153035482854
2297311 6 18059869388427090701
23402539 116 18410005529065923805
23557571 272 18201451280206130989
23559900 14 18130233649297337950
23596394 208 16988294083871300614
268830 7 17312822688714435708
26918003 58 13767921334393352878
2838139 119 16661749004931496349
2916195 48 18201993378784498184
300161 21 18260261941094056900
3268164 11 18201147819729539199
341906 21 18413102845042781016
34797466 226 17774172321932292516
350125 39 18411703210212703297
3545911 37 18130793356223318302
4214541 1 18411982450956847041
474 4 17097222855559756932
5104073 3 18339927008824493067
542803 24 18113621192321274156
573450 72 18261664926542217450
633830 44 17822016376218910282
90127 26 18335152985503066570

> <PUBCHEM_SHAPE_MULTIPOLES>
349.92
13.28
1.85
0.98
6.4
0.78
0.01
2.36
0.21
-3.61
-0.16
1.27
0.06
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.008

> <PUBCHEM_SHAPE_VOLUME>
203.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$