68953
  -OEChem-04252402373D

 27 29  0     1  0  0  0  0  0999 V2000
    5.3047   -1.1799   -1.0330 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -2.3170    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.4164    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    0.0038    1.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440   -0.5264    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.8622    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -1.1222    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.2638    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.0475    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.1672   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.6692   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.7043    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    0.5611   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.3667   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.0380   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -0.7524    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.5130   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -0.1438   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.0313    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -2.2501   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.7506    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.1839    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    1.0630   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    1.6529   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -1.2643    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    0.9824   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.1825   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.27
5 0.09
6 0.09
7 0.42
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00010D5900000001

> <PUBCHEM_MMFF94_ENERGY>
48.8549

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16950828242324309173
11471102 20 18411420643802271656
11640471 11 13912590629369830269
12236239 1 17418099827794091603
12251169 10 10231749011486064117
12403259 415 18113339729860434252
12670546 177 18337109063559390007
12730499 353 18040712538035125387
12892183 10 9583526442404736983
13134695 92 17988923418004659376
13288520 33 16630529501288555406
13583140 156 16805607018412620488
13675066 3 11095885956005505722
13760787 5 18201444696010716321
14350574 20 18409456898565284542
14739800 52 15213582390243451884
14911166 2 18408046208420535950
16752209 62 18337390431625758472
16945 1 18273208716249203376
17349148 13 18341614781222705170
1813 80 17274834557474170052
18186145 218 18333450941049783441
187816 3 18410578374903628178
19422 9 17847066596915659121
19784866 140 18341333301281049071
19862831 5 18411133615174397461
200 152 18130791135740901056
20361792 2 17632567267188890021
20645477 70 18341620330167503206
21069387 34 17917721197100271206
21267235 1 18342752813715956555
21637258 2 16343693322839135103
21713013 43 18334572477723625247
221357 26 18410004430108353045
221490 88 18195813100543395650
22713019 99 18342741806120867830
23114952 82 17752474370201088479
23227448 37 17680154263472057388
23402539 116 18272657796847259530
23402655 69 18410291415005669933
23419403 2 11904887211445683248
23493267 7 17095244721823105760
23557571 272 17095534993531180667
23559900 14 18340492274619562176
25 1 18260824874083848035
2748010 2 17980208800843872280
2838139 119 16008750212619900382
2871803 45 18410571769001210460
296302 2 11674874498600129015
3286 77 16702300144398235386
3323516 105 18337950194544647251
3472631 163 15357971236244315543
465052 167 17631733910858965975
474 4 17128438024520606672
5281201 14 18187085069888786404
633830 44 18410852170489343733
77492 1 17275110565263045833

> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
8.98
1.78
1.23
2.04
0.32
-0.31
-2.62
-4.29
0.93
0.39
-0.79
0.02
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.121

> <PUBCHEM_SHAPE_VOLUME>
203.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$