22299160
  -OEChem-04252421243D

 39 40  0     0  0  0  0  0  0999 V2000
    0.2889    1.5657   -0.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    1.5807   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.8298    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -3.1448   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.7942   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.3614   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.3605    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -0.7368   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.1905   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    1.1694   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    2.2001   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    0.5982    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.0691   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.9221   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -0.0890   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -2.3585   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    0.5720   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.1265    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    0.8550    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836    0.1325    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.5858    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -1.1016   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    2.9666   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    2.6965    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    1.4375    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -0.2902    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    0.8508    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.6990   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.1924   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220   -1.0111    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -1.3466    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -0.7905   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -0.7483    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    1.5404    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    1.4708   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -3.8102    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.8546    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -0.5362   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -0.4628    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22299160

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
16
5
18
17
4
3
8
13
10
2
11
9
12
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.14
11 0.46
14 -0.09
15 0.1
16 0.81
17 0.57
18 0.06
2 -0.56
3 -0.65
31 0.37
36 0.5
4 -0.57
5 -0.57
6 -0.49
7 0.28
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 3 4 16 anion
3 7 12 13 hydrophobe
5 1 9 10 14 15 rings
6 2 7 8 9 10 11 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>
4

> <PUBCHEM_CONFORMER_ID>
0154421800000001

> <PUBCHEM_MMFF94_ENERGY>
48.7316

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.867

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261667178028682080
10411042 1 17761774365771854847
10967382 1 18410292506307067191
11578080 2 16662878138394941351
12011746 2 18408880746204018893
12236239 1 17676205784526381756
12390115 104 18200044931857243192
12592029 89 18335703802052934474
12838862 33 18338778070776305981
13140716 1 18193566781545362417
13533116 47 17774723061779026558
13544592 145 18271818882782408902
13583140 156 16877935057718724489
13862211 1 18410289237605041223
14787075 74 18130502019980811385
14790565 3 18410300198525702012
14866123 147 18337107985686720018
15042514 8 18263928915536723363
15099037 51 18411983576739347644
15196674 1 18338233747953213364
15309172 13 18410299112019613473
16945 1 18336276665217843605
17980427 23 17386014935876487037
19591789 44 18411136982645061235
20510252 161 18271808977786367096
20645477 56 18410291424160106780
21033648 29 18338781369353933208
21236236 1 18269835470452485495
21267235 1 18408890658666797541
21279426 13 18197500615322445452
21478907 32 17835238222465351735
21524375 3 18343584053265184471
22224240 67 18413395341327287275
23198884 109 16487258768049262384
23402539 116 18342731949012473444
23536379 177 15841557349176560300
23559900 14 18200590415106820208
2748010 2 18119812404937481415
283562 15 18341613655588242129
3004659 81 18334860473304742238
335352 9 18410291445149653492
34934 24 18339637833683180221
350125 39 18409446981538896388
3545911 37 18413389839532326276
366044 4 18409728469415910922
4214541 1 18410572920769935412
474229 33 18409730672892317879
5104073 3 18190187776244532345
57003041 33 18335413561316783517
58051976 378 18412545383925500357
59755656 215 18412548674572303038
59755656 520 18409441509819074990
6138700 20 18338235969110896278
69090 78 18412261761391255902
7226269 152 18060421305121608832
7364860 26 18123750855271988583
81228 2 17833814346264004683

> <PUBCHEM_SHAPE_MULTIPOLES>
386.98
11.99
2.44
0.78
15.95
1.75
-0.23
-3.56
-1.09
-0.78
0.16
-0.69
-0.13
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.253

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$