69195688
  -OEChem-04192409083D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.0851    5.1776   -0.1023 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -2.0426    0.1018 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.2945   -0.1123 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.5845    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -1.9640    0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.4574   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.0623    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.3809    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.7537    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -0.0822    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.9443   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -1.6597    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.3867   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.9056    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -2.3412   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    2.4105   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -2.6399   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.4810   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -1.1404    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    3.3153   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    1.2547   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.0398    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.2941   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    0.9197    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.3346   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    0.7708   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.1401   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    2.6611   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532    2.5676    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.6515   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    2.4965   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -2.1482    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    3.2051   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    3.1555    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419   -0.1991    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -3.3594   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -4.0305    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -3.5153   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  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
 11 26  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 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 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>
69195688

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
32
27
24
2
23
1
10
35
12
26
34
5
7
20
6
13
18
31
33
21
30
22
8
9
16
17
19
14
29
15
3
28
25
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 -0.15
11 0.28
12 0.08
13 0.23
14 0.04
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.23
21 0.19
22 -0.15
23 0.28
24 0.15
27 0.15
3 -0.19
30 0.15
31 0.15
32 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>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 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>
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>
041FD7A800000004

> <PUBCHEM_MMFF94_ENERGY>
69.814

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338516327127779607
10411042 1 18122625222397345383
10595046 47 18336826498009242778
11101153 10 18193557993831641989
12107183 9 18046617911465980306
12236239 1 18337389452241956466
12403259 118 18410283727504898506
12788726 201 18262227932805448395
13073987 5 18335418002286918498
14251764 75 17766847126613900321
14347329 18 18339918204036229505
14508225 48 18126271185816970703
14713325 29 18410013239344798179
14790565 3 18050569543318622137
15196674 1 18411419531585382354
17844677 252 18337679701904924454
20715895 44 18051408466068444633
21033650 10 18191051004536165606
21065198 48 18334571369733124818
21236236 1 18413388761358638295
21267235 1 18340778155726868374
21279426 13 18343026549931616438
21304253 335 18188217485435096948
21315763 129 18410854399898980646
23559900 14 18126558157544763579
23569914 2 17483627409501760968
283562 15 18335698386621913611
2838139 119 18337950065463916189
335352 9 18338798893431917510
34797466 226 17344925220437343244
350125 39 18341615970749259147
4214541 1 18411982485543581666
5104073 3 18259982669768178114
5283173 99 18412824672837957128
6327066 14 18263639564159873221
6700243 42 17769691829107279399
7808743 9 18410290268634816169
90127 26 18335432278795094738

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
14.12
4.95
0.66
11.24
4.46
0.01
9.51
-0.45
-9.72
-0.55
-0.15
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.66

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$