52722167
  -OEChem-04252402033D

 44 46  0     0  0  0  0  0  0999 V2000
    3.4514   -1.7720   -0.5990 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    1.6171   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    1.4926    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    3.5447   -0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.4600    1.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.3242    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    1.4101   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -0.5508    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    2.3630   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -2.2457   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.4257    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -3.2692   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.6397    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -3.4599   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -2.6568    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.8129   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.3380   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.7565    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    1.6719   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.3983   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.0487   -1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -0.0640    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.7721   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.8284   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    1.3664    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -0.2723    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.8040    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.9379   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    1.9830   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    2.8816    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.1048   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.8995   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -1.0168    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -4.2455   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.8178    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    2.5798    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    0.4899   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.0788   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -0.1615    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -1.3649   -2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -1.4675   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    1.7217    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    0.3482    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    2.0195    3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52722167

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
74
77
53
32
2
15
45
6
48
37
68
42
41
21
69
79
49
51
35
23
17
22
66
34
44
38
27
50
73
10
61
1
57
25
72
62
75
18
5
19
31
16
60
52
63
70
58
78
4
36
47
64
55
46
9
26
14
65
76
67
54
59
33
43
40
24
3
28
30
71
29
12
13
8
11
39
56
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.03
17 0.71
18 0.08
19 -0.18
2 -0.43
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 0.18
8 0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 8 10 11 rings
6 10 11 12 13 14 15 rings
6 16 18 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
032479F700000007

> <PUBCHEM_MMFF94_ENERGY>
65.2716

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18192136114901429119
10675989 125 16528595740935949716
11135609 187 18265324196045734813
12035758 1 18338795590786754922
12156800 1 15511731528711936190
12467345 10 17988368070417139033
12553582 1 18263928730842060415
12596599 1 18129941161465298063
12788726 201 17623297477875768535
13140716 1 18190454060085622184
13224815 77 18188484658154809095
13583140 156 16732692857423834376
14178342 30 17906433451810815304
14840074 17 18114468936813097429
15721738 202 18339083808772365083
17138139 8 17696163170184804943
17492 54 18187637042158720758
20645477 70 18261098669638214149
20691752 17 18335708191361597030
20737093 15 17909789385523916135
20739085 24 18190198814010367076
21197605 99 17974015243260560931
21623110 236 18334577996803910595
238 59 17755255172324713325
3633792 109 18338792313958608397
4409770 3 15313191846770750229
474 4 18411416198453325379
6287921 2 18200317606519537919

> <PUBCHEM_SHAPE_MULTIPOLES>
495.75
9.01
3.85
1.6
2.4
1.01
0.45
-2.88
0.95
-2.28
-0.43
1.96
-0.15
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.376

> <PUBCHEM_SHAPE_VOLUME>
277.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$