65326234
  -OEChem-04162414383D

 32 32  0     0  0  0  0  0  0999 V2000
    0.0764    2.9514   -0.0393 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.0788    0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.7318    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.3824   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.2674    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -0.6032    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.0548    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.2506    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007   -0.7606   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -0.8233    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    1.4636   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    1.6028   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.5288   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235   -1.5200   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.5241   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.2077   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.5850    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -1.1810    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -1.5011    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.2429    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.8896    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.8512    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.1331   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -0.9160   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403   -1.6206   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.7747    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    2.5408   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.7055   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -2.4557   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.3078   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -0.7502   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326234

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 -0.15
11 0.11
12 0.08
13 -0.15
14 -0.15
15 0.28
2 -0.56
27 0.15
28 0.15
29 0.15
3 -0.36
5 0.28
7 0.42
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
03E4CC9A00000001

> <PUBCHEM_MMFF94_ENERGY>
37.113

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 11959730486161077843
12916754 54 18272093790527367784
13288520 33 18342177764929079863
14178000 29 18270676601268808279
14251718 22 18410857664385453022
14350574 20 17846781819489016426
14455015 7 16988848259380790926
15501527 24 17748826332364396362
17870717 6 18340774753864311286
187816 3 17894348890786167411
19784866 240 18130510833485694387
200 152 18113620079877343234
20300324 65 18334298630693208392
20374829 77 18412539907684020130
20871999 31 18260822679360847445
21267235 1 18336266838628394243
212916 134 8502376590130023188
21426921 1 18338798901415242212
21637258 2 17203600519362849999
2297311 6 18412832369524528198
23402539 116 18335699412675102100
23403322 49 18342458110593265574
23557571 272 18341899554338575748
23559900 14 18410003364872236232
2748010 2 17971729298757208221
2916195 48 11674883316220969278
5706482 22 10159693599450148401
7364860 26 18123463049682574593

> <PUBCHEM_SHAPE_MULTIPOLES>
302.9
11.34
2.17
0.95
15.63
1.77
0.04
-7.65
-4.23
-1.91
-0.24
0.4
-0.06
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.483

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$