16727388
  -OEChem-05032422043D

 38 40  0     0  0  0  0  0  0999 V2000
    2.8835    2.6524   -0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -2.7268    0.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.8775   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    1.2540    0.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -0.3229   -0.7907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.6189    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.7228    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.4399   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    1.1954    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.6137    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.9521   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    1.1091    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.3226   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.0052   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.7473    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -1.3992    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657    0.5456    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -0.5085    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.6705   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -0.6903    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    3.2945   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -3.3301    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    2.0143    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.1973    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.6416   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.9301    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.8264   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -1.3200    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    0.9294    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824   -0.9433   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.1551   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -1.1352   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    4.3456   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    2.8838   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.2817    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -4.3866    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -2.8974    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -3.2964   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16727388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
29
76
38
21
25
75
58
37
2
59
36
1
77
46
45
28
30
23
41
42
70
12
7
51
72
73
14
11
79
13
49
63
50
5
67
54
8
78
53
33
24
32
74
61
68
26
9
34
31
35
47
20
3
80
6
66
27
64
10
60
71
55
65
16
40
19
15
43
56
62
48
69
52
22
57
39
18
44
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.1
11 0.54
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.4
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.6
5 -0.54
6 0.03
7 0.21
8 0.09
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 10 13 15 16 19 20 rings
6 5 6 7 8 9 11 rings
6 6 8 12 14 17 18 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>
6

> <PUBCHEM_CONFORMER_ID>
00FF3D5C00000004

> <PUBCHEM_MMFF94_ENERGY>
93.7277

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411984697778832329
10616163 171 18201156662645825551
10759866 29 18341617065454158116
10912923 1 18201726163009480929
12107183 9 17979923705014870969
12236239 1 18272654557988530161
12403259 327 15912743004814068162
12553582 1 18192421988262552970
12730499 353 18114755935597512488
12788726 201 17632311068057897841
13009979 54 17986394391379342680
13167823 11 18341897398307054705
13533116 47 18410292532177214875
13551218 46 18271243799093117443
13583140 156 18265627661339046409
13631057 29 17907578378290942727
13760787 19 18200316648615152532
13785724 45 17838065796788422446
13955234 65 18335701667728365104
14739800 52 17559943467691654184
15250474 111 18271515502887504247
15537594 2 18412266125331639166
15842332 3 18129084770756409598
17349148 13 17418087715939006517
17818456 19 17915748573902431761
17844677 252 18334018263728662301
1813 80 18193002521796084814
18681886 176 17704074027724181436
20281475 54 18342166787172025743
20511986 3 18201143434167405581
20645477 70 18186517700661722730
21065198 48 18342460318164186545
21267235 1 18342465836928116822
2255824 54 18408885157567812028
23402539 116 17275099536272599077
23559900 14 18335698329942514594
23566358 27 18408044022181923142
25147074 1 18201710795094249966
3004659 81 18130794434191420956
38570 142 18192732231040904740
46194498 28 17167869651672552662
474 4 18117561945001319660
5104073 3 18202566181255759875
5281201 14 17749106660468710412
5758199 1 18341047528065676248
6034566 193 17174634065765250764
7970288 3 17973719186675182602
8272917 22 18408890650498791284

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
12.32
2.91
1.09
6.34
0.22
-0.21
1.47
1.33
-5.89
-0.16
0.76
0.23
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.126

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$