146523986
  -OEChem-04242409533D

 45 47  0     0  0  0  0  0  0999 V2000
   -4.0921    3.6392    0.1866 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -5.7522    0.0554 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -5.1938    1.5802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -5.4366   -0.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.5105   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    3.3592    0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    4.3053   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.8301   -0.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    2.1092   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.4370   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -2.5955    0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    4.5155    1.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    1.4726   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    0.5020   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.2714    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.7947   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    1.8070   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.5764   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.2429   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.9195   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    1.6302    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -3.4973    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.8073   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -0.0991    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    2.1449    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    2.0012   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    1.0947    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -4.9211    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    1.4869    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.9575   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    0.2712   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.2066    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.7727    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -1.4702   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.2784   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    2.8711   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    1.2953   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -3.4167   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.7311   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -0.8944    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.8038   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    1.1881    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343    1.3596    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    5.3106    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    4.6646    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  2  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  3  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146523986

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
53
10
12
5
42
35
4
49
39
14
15
34
37
47
19
25
32
21
17
45
3
46
6
31
13
24
43
23
30
38
26
41
27
29
52
8
18
40
44
33
20
22
36
11
28
48
2
50
16
51
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.45
10 0.59
11 -0.71
12 -0.98
13 0.23
14 0.09
15 0.09
16 0.28
17 0.2
18 -0.09
19 -0.02
2 -0.34
20 -0.15
21 -0.2
22 0.11
23 -0.15
24 -0.15
25 -0.01
26 -0.15
27 -0.15
28 1.2
29 -0.18
3 -0.34
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.18
44 0.42
45 0.42
5 -0.34
6 -0.65
7 -0.65
8 -0.21
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 acceptor
1 12 donor
1 29 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 10 11 18 20 22 rings
6 19 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
08BBC75200000001

> <PUBCHEM_MMFF94_ENERGY>
38.58

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18265892651777711435
10675989 125 17983300318151247504
11059845 2 18408875245058132328
11103572 155 18409158919548481842
11386260 185 10435368596606601162
11607047 74 17908131093679961637
11763715 3 17396439658969299020
12107183 9 18334847304697668616
12293681 160 18123158425138029327
12788726 201 17829064434562268646
12988421 55 18264475218234023708
13004483 165 17619913193986674046
13009979 54 17756147044354604140
13140716 1 18265618671428838854
138480 1 17472425348391607853
13878862 14 17466788174384918445
13955234 65 17905338325381156113
14114211 68 17397030835474599061
14178342 30 18265055924051498310
15042514 8 18049164663536598799
15230672 131 18335432219341020142
15326921 28 18338500968398634656
15420108 30 18335690607955475314
15439362 3 17905319629231280601
15664458 105 16965758823776706363
15927050 60 18411703162620351910
15950262 2 15622895255689869483
16992779 147 17767425486350720249
17980427 26 18124864660355429380
18393751 57 18408611344497188425
19246450 95 18118946037341915600
19301679 30 18048608307017990042
19319366 153 18199182880887665613
21033648 29 18339375088421122092
21049683 271 17324390422901351815
21120745 212 17687485853982169925
21304303 282 18340188770012071751
21796203 349 16037225051065623248
23522609 53 17822301240948600628
23559900 14 17543353757436999769
23845131 108 18335711490387090403
23929065 36 18126834117830815266
283562 15 18412542137626491727
3091708 16 8762593639030907199
376196 1 18059573534163682492
3886686 26 18266432413941063218
508706 21 18270129040468039164
5171179 24 17182491798749005725
5385378 56 18050579447629485353
57124632 79 18122899833129892505
6004065 56 17470445137141583671
6058803 2 17897733304343069188
6371009 1 18409724088660591397
6371380 46 18268718204294818142
6695519 79 18126312790996031417
79837 15 18410298037808291131
9777508 108 18339093673562981783
9896288 288 18334297604001203906
9981440 41 18336551529939420297

> <PUBCHEM_SHAPE_MULTIPOLES>
536.32
11.72
8.15
1.3
21.99
11.99
-0.1
-18.02
-5.62
-10.29
-1.58
0.91
-0.37
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.171

> <PUBCHEM_SHAPE_VOLUME>
306.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
