3583888
  -OEChem-05251306573D

 35 38  0     0  0  0  0  0  0999 V2000
   -4.2478   -1.6342    1.2259 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.9971   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    1.2629    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.3566   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.9908   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.2954   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.1985   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.2237   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.9616   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.7506   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -0.0435   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.3314    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -1.7291    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.0062    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -1.0707   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.9051    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -2.0324    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.5186   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    2.3157    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249    1.0130    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    2.5318   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    2.2793    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -3.2501   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.0428   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    0.3012   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -2.7079    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -2.5170    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.2315    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -3.0418    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.7509   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    3.2229    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    2.5135   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    0.8246    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    3.5219   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    3.0737    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3583888

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.08
11 -0.15
12 0.08
13 -0.15
14 0.04
15 0.72
16 -0.15
17 -0.11
18 -0.15
19 0.56
2 -0.36
20 -0.15
21 -0.15
22 -0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.36
30 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.73
6 -0.14
7 0.44
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 8 9 14 17 rings
5 2 3 10 12 19 rings
6 6 10 11 12 13 16 rings
6 8 14 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0036AF9000000001

> <PUBCHEM_MMFF94_ENERGY>
51.1574

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18261676982621386562
10498660 4 16917345952510132298
10670039 82 18336278937118757780
10730089 88 10375866373237287045
11370993 144 18188206494450405051
11405975 8 18335137540458396042
11552529 35 17751642284617429602
11720765 8 17345490197895027076
12107183 9 17973151842737205954
12363563 72 13045938006182730630
12403259 118 18411689998170406490
12596602 18 17313382391382236121
12633257 1 18113896013929549634
12670546 177 11672061947587369666
12892183 10 18187086182280222803
12925494 130 18267021657558436129
12969540 114 16630527340719623287
12978246 48 18411420656529593696
13583140 156 17532071856928107878
14178342 30 17894923927258185603
14251764 30 10807065202951897261
14251764 38 18127132961745260193
14341114 328 17894916264782633144
14576447 43 9295288365946336386
14848178 5 11458412549291999992
14849402 71 17968097586360630108
14950920 106 17749377192053374018
15188451 53 16226332629044464971
15475509 8 18334585668517900244
15510800 12 12324779299282675936
17810953 82 18341050701202514736
1813 80 15719400520519298727
193927 3 12757147952837103426
20715895 44 18122620548945322385
21065198 48 18259702315482473418
21065198 57 18336830775527871579
21065199 12 18334298656062306563
21302155 148 18410859896977649804
21315764 119 11095895839142011931
21315764 268 18188487952716634589
21475661 188 18121213186787980309
21503847 285 18408886214056245074
21756936 100 18198900499930701390
21859007 373 16952522482643096253
21864079 5 18342172284803901094
23227448 37 18412544319079513935
23559900 14 18125449605095660743
3117164 225 18043803195763154346
312425 83 12823297896595182746
341906 21 18408895022564391751
3459 39 17844223298870377392
38570 142 17243318268804851732
4259306 186 8502361222858337705
474144 1 17605295049124338036
49207404 50 18410299077285478239
5104073 3 18334019363229461875
57724786 102 17845103873991509051
633830 44 18272369733011461495
636775 72 17549255283422312928
7808743 9 18198623427031763656
7970288 3 10737550718810396136
90127 26 18412272726364089498
960060 61 10879984766090681850

> <PUBCHEM_SHAPE_MULTIPOLES>
434.01
12.74
2.87
1.26
2.07
0.73
-0.05
7.32
4.78
-0.58
-0.02
0.31
-0.25
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.87

> <PUBCHEM_SHAPE_VOLUME>
237.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$