69806385
  -OEChem-04252402383D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.4858    0.5572    0.5820 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.6536   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -0.3983   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.3097   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.5784    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.3799   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -1.1458    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    1.2210   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.9427   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -1.4241   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.1385    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.1768    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -2.3011    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    2.6553   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -0.9274   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.1739    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    1.0481   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    0.8207    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.1147    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.3282   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    1.7699   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -2.4501   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.6614   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398    0.5801    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -0.8715    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -2.2637    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -2.3084   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -3.2610    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    2.8663   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    2.9084    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    3.3340   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69806385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
7
10
3
13
11
18
8
2
12
4
5
6
20
19
14
16
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 -0.15
12 0.11
13 0.14
14 0.14
2 -0.36
21 0.15
22 0.15
4 0.28
6 0.08
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 11 hydrophobe
1 2 acceptor
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0429293100000001

> <PUBCHEM_MMFF94_ENERGY>
35.8468

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341624710764820935
12107183 9 17757823430367481440
12119455 92 17418374683719823023
12251169 10 18334859411461266100
12390115 104 17985564264058553665
12507560 40 18270400482485652446
13140716 1 18266188399421122841
13214271 11 18273214222555636383
13897977 58 18337114561597446564
14420673 8 18120934998168860410
15042514 8 18336834194622467635
15048467 5 16702026340481204161
15219456 202 18059582338941747238
16945 1 18265635233487363957
1813 80 16516256124401664686
19050596 39 18334579074803726676
20510252 161 18199190594453568673
20645477 56 18342177739264836044
20645477 70 13912319076068221432
21065199 12 18413384337716189002
21637258 2 15864361315231909339
21650355 55 18337111280010213259
2297311 6 18342471356583435276
2306618 200 18201726145328419545
23402539 116 18411693297105950319
23557571 272 18129404707070148023
23559900 14 18198364900044535814
2748010 2 17831318111830537429
3545911 37 18342460309953852006
42 15 18334293176285092130
4214541 1 18409727331829728744
5104073 3 18337957912558953808
573450 72 18187917366448199418

> <PUBCHEM_SHAPE_MULTIPOLES>
288.19
10.16
2.02
0.77
16.15
0.25
0.03
0.28
3.29
-2.66
0.04
0.11
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.09

> <PUBCHEM_SHAPE_VOLUME>
179.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$