8318394
  -OEChem-04242420333D

 35 37  0     0  0  0  0  0  0999 V2000
   -2.5166    1.8563   -0.1983 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.1190   -0.6925 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.5551    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -0.7029    0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.6390   -0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.2440   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -1.0045    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    1.3978   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -1.5494    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    0.8785   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -0.4484    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.4399   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    0.2475   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.8378    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.3435    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -0.3034    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.6405    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -0.6795   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    0.9619    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    0.5794   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -0.0243   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.7874    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -0.7459    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    1.8629    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302    2.1629   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -2.0745   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -2.2760    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.6086   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.8126   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.9563    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.5716   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.3907    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    1.0681    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680   -1.3790   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.6508    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8318394

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.14
11 0.05
12 0.44
13 0.06
14 0.18
15 0.57
16 -0.18
17 -0.15
18 -0.11
19 -0.11
2 -0.08
28 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.49
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
007EEDBA00000001

> <PUBCHEM_MMFF94_ENERGY>
21.1614

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340477963762178080
10411042 1 18120376725740591027
10968037 39 18335139791553463183
11287383 113 18273214209976520426
11315181 36 18408889542708621129
11524674 6 16702301265200590663
12091667 2 18409168818493128195
12236239 1 17603584114720675682
12516196 113 18343582949390154032
12730499 353 18060422409344889454
12916748 109 18413108351575774784
13288520 33 18410294722958571805
13533116 47 16153697701381617232
14123256 10 18334859419898161278
1420 363 18272936024596689806
14251718 22 18407760335191378016
14251732 16 18412544340211484960
14251764 18 17386007295377177292
14251764 46 18410855460128161812
14933364 13 18272090496102718304
15716309 27 17561082510071372983
17093844 174 18259701203776871385
17844677 252 17988932149978893472
18681886 176 18336543910224266616
19489759 90 18040434386529580537
20281389 69 18259700082473986764
21095086 128 16487255477967222686
21150785 3 16950287342600992630
21267235 1 18335988653527846211
220451 1 17822010891408244098
221357 26 17561082489082132304
2297311 6 18343025475530539021
23035841 295 18410573968040387746
23081809 10 17385440995175224192
23198884 109 15267342933398796211
23402539 116 17749106695123691607
23559900 14 18411411847857345505
300161 21 17968089798719375851
3004659 81 18186241749361556084
335352 9 18335416864843122365
34797466 226 17988929985505169892
3545911 37 18342176657196652646
4073 2 18187088394805682554
42788 4 18342175561790094544
4325135 7 18333170570269934814
4463277 17 18412825789323537168
5104073 3 18265052440120579395
542803 24 17240203231475996756
5486654 2 18334858324592044482
59755656 215 18341615888976309422
67856867 119 18041847327696498869

> <PUBCHEM_SHAPE_MULTIPOLES>
382.88
20.16
1.46
0.79
13.6
0.13
0
0.81
-0.6
-1.52
0.03
0.77
0.04
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.646

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$