52440879
  -OEChem-05112409203D

 40 42  0     0  0  0  0  0  0999 V2000
    4.4425   -1.3283   -2.2386 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.4879    1.1790 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.3380    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.9891   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.4436   -1.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -4.4777    0.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.7848    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    0.2563    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.6713    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.0704   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.9198    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    0.7588   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -2.7627    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -1.9707   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -1.1713    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -2.4579    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -1.0431   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    2.0828    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.8002   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    2.2222    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.0981   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    2.9608   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    3.6200    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -3.5993    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    2.0820   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.5325    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -3.7877    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -2.8402   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    2.1970    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.7036   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.8848    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    2.2332    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    4.0066   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    3.7612   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    3.6355    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    3.9651    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    4.3235    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.6951   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    2.7005   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.7329   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  3  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52440879

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.08
11 0.04
12 0.23
13 -0.18
14 -0.15
15 0.33
16 0.11
17 0.11
18 -0.15
19 -0.15
2 -0.08
20 0.28
21 -0.15
22 -0.15
24 0.49
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
33 0.15
34 0.15
4 -0.36
5 -0.57
6 -0.56
7 0.03
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 11 12 15 rings
6 11 12 18 19 21 22 rings
6 7 8 9 10 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03202F2F00000002

> <PUBCHEM_MMFF94_ENERGY>
81.5512

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18119268185035900447
10498660 4 18114176441192716399
12156800 1 16260182215048888625
12403259 226 18197220467280275418
128993 33 18187921742466232585
14251757 17 18339377262101127524
14341114 328 15575582170365424028
14713325 29 17828220005891284740
151778 21 17973167231694528813
15210252 30 18192716631514339972
15840311 113 17914633872231117339
17138139 8 13434878832927806156
21864079 5 18260545593629846988
22907989 373 18117828009529234591
23536364 44 17622175563940968532
23557571 272 18046344398994768855
238 59 17984104215537339573
25019877 29 15687321496138319324
3187 122 17830154059407477075
3524813 1 18263087625789792533
392239 28 13914050819118401108
484985 159 13250880157929840084
508706 21 18410008853550095470
5252454 2 18262239889613955135
57527573 199 17912328032431453992
6287921 2 17836942460955183505
6442390 28 18263369097099659931
7226269 152 18270109090672269474
7399639 24 17696184082322163018
7808743 9 18261396671633222788
81228 2 18189052169727944179
9862522 239 17050456335384625312

> <PUBCHEM_SHAPE_MULTIPOLES>
502.58
7.94
4.94
1.9
2.59
2.22
0.18
-3.6
3.6
-3.22
-1.38
0.79
-1.46
2.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.141

> <PUBCHEM_SHAPE_VOLUME>
288.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$