86356
  -OEChem-10091909273D

 45 47  0     0  0  0  0  0  0999 V2000
   -1.1427   -1.1658    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.8880   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.4369   -1.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    1.1766   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.2007   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    1.5298   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    0.6027   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    2.5495    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -1.0538   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.5425    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.6127    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -1.9664   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.3701    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.6005    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.4611    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -0.8902    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    0.3535    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.5383   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    1.3804    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    1.7704   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    2.6016    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.7965    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -1.5970   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    2.2686   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.6501   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.9467   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.3012   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165    1.3302   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.3419    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    3.2107   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    3.0768    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.4207    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -1.3459   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.5028    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -2.9402   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.0942    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.4482    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -3.6224    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -3.2259    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.6201   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.2428    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    1.9485   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    3.3970    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    3.7468    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -2.3786   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86356

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 0.28
16 0.39
18 0.31
19 -0.15
2 -0.62
20 -0.15
21 -0.15
22 -0.15
23 0.47
3 -0.62
33 0.15
34 0.15
35 0.15
36 0.15
4 0.14
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 3 23 cation
4 4 6 7 8 hydrophobe
6 17 18 19 20 21 22 rings
6 2 3 16 17 18 23 rings
6 5 9 10 11 12 13 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>
0001515400000001

> <PUBCHEM_MMFF94_ENERGY>
76.8339

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411133636638710481
10670039 82 18408603673716694052
10871710 139 18410855447887162957
10928967 22 11383840363429411580
12788726 201 18044367468704237851
13590594 115 17467346730195846922
14187579 7 18202001066175038953
1420 369 10592042453495739420
14251764 38 18121784091417063552
14251764 75 18197790911914913353
14739800 52 18195506286040075384
14790565 3 17842002079319525609
14840074 17 17168153359594537380
14848178 96 18334013878461200692
14931854 50 18342172254586610493
15003188 33 18059299738667884542
15163728 17 18201449021412282871
15183329 4 18187365424971042462
15342168 16 18114182995465822975
16994733 274 16372106873335570495
18608769 82 18338520867113472603
21033648 144 17894908499334530407
21315763 76 18040425620580659140
21864079 5 18335986376235174739
221357 26 18059854008117561827
22393880 68 18131912676329921288
23559900 14 17486766381706395199
245318 6 17677632993136639068
2838139 119 18411135870580730620
312425 54 11170179974090575124
312425 83 17988372489790865414
3459 110 15286222707572874509
3472631 163 18341049597775487949
351380 3 11383839276960427836
38570 142 18191324705321532594
445580 204 18411418427773395572
46194498 28 17130989935516574636
469060 322 16516261754924461411
474 4 18114181900075167147
5048184 11 18409732820265365161
5895379 119 18057882438220184746
6034566 193 17605577606448072477
6299153 45 18262228912342451714
6328613 192 17968949720851803068
633830 44 18262799562449930771
7288768 16 17822297876938791731
7808743 9 18334576875569422754
7970288 3 11527948950024541164
9981440 41 18334572486129353330

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
13.11
3.24
1.35
4.74
0.28
-0.25
8.36
-4.46
-1.16
0.51
0.25
0.03
-1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.08

> <PUBCHEM_SHAPE_VOLUME>
249.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$