69195685
  -OEChem-04242420193D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.5237    1.5071    1.9576 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -2.0381   -0.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    2.0182    0.3691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.9546   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -1.6130   -0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    0.4504    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -0.9413   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.0955   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.7128   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.1258   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    2.0399    0.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0722   -1.3838   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.3080    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.9894   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -2.2296    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    3.3065   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.4508    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.3361    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.2929   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    3.8754   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    1.0412    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.2570   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -2.9587    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    1.1299   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    2.2307    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -3.0974    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    4.0808    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    3.0920   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -3.4756    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    2.3537    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.3040   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.1568   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    4.7849   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    4.1283   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638   -0.4701   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -3.6156   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -3.3300    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -2.9569    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69195685

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 -0.15
11 0.51
12 0.08
13 0.23
14 0.04
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
21 0.19
22 -0.15
23 0.28
24 0.15
26 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
35 0.15
4 -0.36
5 -0.36
6 -0.57
7 0.05
8 0.08
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 6 9 13 14 rings
6 13 14 18 19 21 22 rings
6 7 8 10 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041FD7A500000001

> <PUBCHEM_MMFF94_ENERGY>
70.4814

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261119555795201145
10411042 1 18049441741184664839
10595046 47 18409165554265443534
10670039 82 18335997457957966460
11101153 10 18266740375227051469
11405975 8 18338516335743652994
12107183 9 17974276630627521842
12390115 104 18271822210548444203
12788726 201 18261945349653257331
12916748 109 18337674221532221882
13073987 5 18408599275854831890
14251764 75 17766563452482071809
14508225 48 18268416018906431663
14790565 3 17908709427679249401
15042514 8 18122065570472756039
15196674 1 18412544310563633558
17844677 252 18411425037838574108
20510252 161 18413671327193771347
20645477 56 18338804403378663533
21033648 144 18341891840355941708
21033648 29 17703778250311080034
21065198 57 18410855473678137246
21236236 1 18342740724000034395
21267235 1 18338805610386423142
21279426 13 18271248201850983310
21315763 129 18410571812620705406
21315764 268 18271238443390069528
221357 26 18272366524628354986
23402539 116 18340762758411427007
23559900 14 18267856366870669259
245318 6 16593663125966561308
283562 15 18408880759595881643
335352 9 18267303124050116174
34797466 226 17631464530546797940
350125 39 18341897428487870481
4214541 1 18411982459815787458
5104073 3 18410854352586198186
5283173 99 18411416194427260144
6327066 14 18190453853885487989
7808743 9 18337104566908121761
90127 26 18336557066358070730

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
13.64
3.82
0.95
13.47
1.52
0.27
5.11
1.76
-5.85
-0.75
-1.23
0.64
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.93

> <PUBCHEM_SHAPE_VOLUME>
265.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$