3509736
  -OEChem-04162400423D

 38 39  0     0  0  0  0  0  0999 V2000
    1.4427    1.2696   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.1335   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -2.5998    0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    2.3004    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -3.5726   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    2.4859   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.3070    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.1440   -0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.0556   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -1.2792   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.1000   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.2862    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -2.1410   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -2.5699   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    1.4026   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    1.3534   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.9178    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    2.3535   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    0.3546   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    1.7038   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807   -0.8401   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -3.8528    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    2.9985    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -3.0871    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -2.3063   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.9084    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -0.6805   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    3.4173   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.1644    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -1.4386   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -1.4634    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -0.5673   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -3.7130    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -4.6071    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -4.1731   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    2.7278    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    4.0710    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    2.7722   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3509736

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.09
11 0.1
12 -0.05
13 0.18
14 0.81
15 0.71
16 0.05
17 0.81
18 -0.15
19 -0.04
2 -0.28
20 -0.15
21 0.18
22 0.28
23 0.28
27 0.37
28 0.15
29 0.15
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 -0.49
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 9 10 11 12 rings
5 2 16 18 19 20 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>
5

> <PUBCHEM_CONFORMER_ID>
00358DE800000001

> <PUBCHEM_MMFF94_ENERGY>
50.6557

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266177417732786352
10090160 65 18335697226405152485
10411042 1 17474389071806761502
10493431 412 18338514248231297964
10616163 171 18268148665729565631
10835480 77 18335976455700108157
1100329 8 18194683889390912445
11578080 2 16771809199263939162
12107183 9 17262727573506860649
12403259 226 17900819349718124854
12788726 201 17829883592659001066
13140716 1 18335697243907099922
13402501 40 18408327709441519707
13631057 29 18129936897427910327
138480 1 17689716355200655291
14528608 73 18412263921728592757
14765038 42 18129401396520567059
14787075 74 18273209828967720013
14790565 3 18411985753924321913
15196674 1 18410855417653294485
19427546 62 18409450258740984733
19591789 44 18338515235946941535
20028762 73 18271235011411084983
20645477 70 18265050236786349559
21197605 99 18339647840730834483
21236236 1 18268710691558337903
21673915 165 18410855452213655447
21709351 56 18195519299041752645
221490 88 18194408792651574443
22182313 1 18195553538716786366
23558518 356 18043813310885649394
23559900 14 17978221669636207865
239999 70 18129384800071005670
335352 9 18410856547857395742
33824 294 18336828572309355867
350125 39 18337390427410048644
4340502 62 18411982468279219036
474 4 18412544275876932112
474229 33 18410291432486193259
5104073 3 18335987458994370609
5171179 24 17268902889731478833
5486654 2 18410859871318382117
59755656 215 18411426081700445142
633830 44 18271523079114323301
6442390 28 18411136943874272214
7808743 9 18265329693788483384
9709674 26 18265059024996702259

> <PUBCHEM_SHAPE_MULTIPOLES>
436.98
11.59
4.17
0.63
4.56
2.99
0
-7.88
0.14
-1.43
0.16
0.01
0.1
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.111

> <PUBCHEM_SHAPE_VOLUME>
248.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$