53481520
  -OEChem-03252319273D

 47 50  0     1  0  0  0  0  0999 V2000
    5.3016    0.7346   -0.6241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    1.7372   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -2.3949   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -0.2627    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.1017   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.8921   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    1.9049    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.7607    0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0932    0.6581    0.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9546   -0.8255    0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1684    0.2920    0.8827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1840    1.7991    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.5815   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    1.6411    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -2.1861    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    0.7095   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -0.6644   -1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.1389    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    0.7650    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -2.2981    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.0940    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.1969    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.2162    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.0602    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.1437    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -1.1583    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.6984   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.2070    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.7597    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.8733    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.5267   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -1.8336   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    1.7309   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.4843    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -3.0184    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -2.2952    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893   -0.8365   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.7661   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    1.7675    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.0605    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141    0.5748    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -2.4266   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -3.2031    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    2.1461    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.9029    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -2.9383   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.3512   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 46  1  0  0  0  0
  4 25  1  0  0  0  0
  5 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.67
11 0.14
16 0.45
17 0.06
18 -0.14
2 -0.57
20 0.14
21 -0.14
22 -0.15
23 0.08
24 -0.15
25 0.08
3 -0.53
4 -0.27
44 0.15
45 0.15
46 0.45
47 0.5
5 -0.68
6 -0.65
7 -0.65
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
5 8 9 13 16 17 rings
6 10 11 15 18 20 21 rings
6 18 21 22 23 24 25 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0330103000000001

> <PUBCHEM_MMFF94_ENERGY>
71.3321

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.009

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408319977735391600
10670039 82 18336553729232019156
10763959 59 17385727976701020092
11796584 16 13686302352701458508
12011746 2 18413386548917419124
12236239 1 17967250923398537538
12403259 415 18340760533480840921
12596602 18 12973883728054760348
12788726 201 17273988930047881793
13224815 77 18341885282457617915
13583140 156 16081361977850816833
14528608 73 18341612642239197344
14790565 3 18126577712715829681
14931854 50 18270666624502885367
15183329 4 18342741802036721686
15196674 1 18341612598751701379
1601671 61 18334575750515026244
17844677 252 14620794907520136744
18186145 218 18342167865498824779
18608769 82 18337961207126267923
200 152 16988842795601979475
20567600 247 15339117918825973116
21033648 144 17823421672306715572
21267235 1 18201440333194563611
21403212 168 9655312479526999671
21637258 2 14620789401303536420
21709351 56 18412259566584093404
22393880 68 17988352749925876535
23379529 103 16841048796698013591
23402539 116 17989488523841304489
23402655 69 18271802389495893283
23559900 14 18130498742862872888
25147074 1 18056768632946658858
26918003 58 11743839162102533281
2838139 119 17676490575138945124
3004659 81 18409733929237365514
3545911 37 18409171012688523825
3759504 43 17894915169545322514
465052 167 10159695815911515176
474 4 17530973518353560338
5104073 3 18341889684467106099
542803 24 17676205784062028320
9709674 26 18344146994660657523

> <PUBCHEM_SHAPE_MULTIPOLES>
483.12
13.29
2.18
1.33
11.16
0.64
0.61
-4.15
5.03
-0.34
-0.12
-0.69
-0.33
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.953

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$