54427726
  -OEChem-04192410383D

 31 33  0     0  0  0  0  0  0999 V2000
    1.0974   -1.8568   -0.6854 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.6801   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.7381   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    2.7061   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    0.1334    0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.6259   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    0.3600    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9962    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.5387   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.4716    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.6230    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    0.5715    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -1.5043    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.5649    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.6503   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.0828    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    1.4639   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -0.2691    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.0041    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -0.3709   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.3409   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.2533    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    2.4241    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.0148   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.0690    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.6263    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    1.6332    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -0.1223   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -0.4340   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -1.3273   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    2.8610   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54427726

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
45
17
11
10
34
20
33
9
16
4
32
27
15
18
31
42
3
41
28
26
12
46
23
43
21
6
14
44
38
30
56
29
57
2
48
24
22
40
8
49
25
55
35
36
58
19
7
39
47
50
37
5
52
51
54
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 0.09
12 0.08
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.45
4 -0.53
5 -0.57
6 0.04
7 0.23
8 0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 5 6 7 8 rings
6 11 15 16 17 18 19 rings
6 6 7 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
033E804E00000001

> <PUBCHEM_MMFF94_ENERGY>
61.2636

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894907481832930859
10498660 4 18261384487133017301
10608611 8 18412259545467706043
10646746 165 18408319982072420484
11595378 159 17240471481879540685
12236239 1 16081368561571496666
12390115 104 18340216176625654769
12403259 415 18343016718065849104
12596602 18 16153714257794876817
12616971 3 13901911158290706306
12788726 201 17774161184807573496
13081056 2 18412824711481963761
13134695 92 16558750161308062176
13402501 40 18413107255905829841
14251752 14 18334577915642578766
15042514 8 18119253002838887659
15099037 51 18131071550008597166
15183329 4 18272939284914639458
1601671 61 18410011031509938436
17834072 8 18131075939686505460
18186145 218 17989201572760056002
19433438 28 18408886273652699849
200 152 16128380371893090762
20281389 69 18260546727886386532
20645477 56 18410857672358345471
20645477 70 17561093475318448606
21033648 29 18340758303912987272
21279426 13 18269278954818711006
21503847 285 17676770972042018772
21709351 56 18201996668085628332
221357 26 18131347492835659785
231179 274 18413388726513447322
23227448 37 18270115841891145951
23402539 116 18272647969550688335
23402655 69 17989204828403268909
23536379 177 17894912915272508378
23557571 272 18335428962505017461
23559900 14 17989204889355750808
25 1 18273210876681264371
3004659 81 18335988580719435878
32948 21 18410294714289626388
335352 9 18272936038030289670
3524813 1 18411693292721766697
3545911 37 18413392042154288395
4028521 119 18342172250470770065
4072396 5 18130498657617608658
4214541 1 18341050799849300819
4325135 7 17846497063394876671
495365 180 17203034284049292506
5104073 3 18188778224065735155
542803 24 17603304873422331914
59755656 215 18342746174514155878
59755656 520 18334008415405829119
633830 44 18116145748544512506
7471813 234 15123509224837108544
90127 26 18261396706119522976
9996256 80 18343020034049854071

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
12.59
2.14
0.91
5.5
0.07
0.03
-3.82
1.25
-1.38
0.26
-0.03
-0.23
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.38

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$