566159
  -OEChem-09192607593D

 29 30  0     0  0  0  0  0  0999 V2000
    0.7419    0.4503   -0.7916 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.7546    1.6542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    0.1704    0.3131 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.4739   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.8558   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.9453   -0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    1.4617   -0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -2.0672   -0.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -0.1567    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.3351   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.1780    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.8587   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.4745   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.8729   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -0.6369   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    0.2295    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.2361   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524   -0.7783    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.4851    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.1716    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    2.4695   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.5330   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0826   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    0.5784    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -2.1340   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -2.3536    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -0.2765    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -1.7857    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -0.8629    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
566159

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
52
13
50
30
46
23
55
41
9
31
44
56
3
8
60
28
16
37
47
34
58
4
38
24
26
29
54
39
59
12
14
40
11
48
25
33
19
21
45
53
2
6
27
35
5
17
7
51
20
22
42
15
32
57
43
10
49
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 -0.01
11 -0.14
12 0.41
13 0.16
14 -0.15
15 -0.15
16 -0.11
17 0.72
18 0.23
2 -0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.33
4 -0.65
5 -0.65
6 -0.62
7 -0.62
8 -0.9
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0008A38F00000001

> <PUBCHEM_MMFF94_ENERGY>
44.5925

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.749

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 16805327695504396099
12119455 92 16702296854078824676
12236239 1 17385446505270033956
12251169 10 18412258454324629292
12507560 40 18201994409302387688
12596602 18 17603305968375625464
12633257 1 18059560413107288482
12892183 10 18334853866399907186
13288520 33 17530966869448845441
13533116 47 17489310733396574478
13675066 3 18411138030680242067
14251764 18 17632569466422934378
14252887 29 18409733924282846194
14341114 176 18201720652418786008
15042514 8 18339081618159877391
15375462 189 17603574219416738608
17834072 33 16081376262516443239
1813 80 17095526150135437966
187816 3 9511460035151868119
19141452 34 18272083933065895998
19784866 240 16443069400229764139
200 152 14418131803127939021
204376 136 16343698850462032148
20645477 56 18272362083769217064
20645477 70 13407063770363335312
20871999 31 8286211534947669839
21033648 29 18129080286847794257
21267235 1 18259993656099023298
21637258 2 16081365297702352643
22182313 1 18267308625570536511
2297311 6 18338525153327076140
23402539 116 18130496488268474477
23402655 69 11383841450092384865
23559900 14 18059850667429564482
23622692 88 18408039632482519901
26918003 58 17676488354703772873
2838139 119 14476684057735802979
2871803 45 7997975682469575464
3286 77 15863791720473548167
351380 180 16917344840018494832
351380 3 17022619784080245163
4259306 186 13334732431656644563
449060 50 18202275910180614968
465052 167 17167872975607961195
474 4 14476962311249715860
5104073 3 18267583683422923849
542803 24 15913608371566216539
57724786 102 16773510079396073808
633830 44 15482668000838121932
7495541 125 15574721325938544056
8272917 22 16056605326826827438

> <PUBCHEM_SHAPE_MULTIPOLES>
355.3
12.09
1.42
1.36
0.88
0
0.31
0.61
5.79
0.31
-0.25
0.07
-0.04
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.744

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$