8559
  -OEChem-10171908433D

 36 36  0     0  0  0  0  0  0999 V2000
   -2.1249   -0.4862   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -0.3067   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.2539    1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.7477    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.3935    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.2063    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -2.3705   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -1.6312   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.5495    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -1.5038    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    2.5905   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2162   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    0.3576    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -0.0326    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -3.5125   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -2.8910   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    3.6003   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    3.4132   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -2.7644   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.7209   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.7495   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.6303   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.1235    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.1785    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.3647    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -1.4510    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    2.7484   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    2.1090   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -3.1364   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -4.0856   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -4.1945   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -3.7854   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   -2.9568   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -2.8935    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    4.5327   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    4.2011   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8559

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
94
26
49
21
74
10
59
78
20
62
79
14
73
58
12
61
92
41
87
3
27
13
84
64
77
75
82
15
37
81
43
68
90
52
83
70
34
4
36
16
45
25
22
31
11
67
93
51
66
38
29
6
9
47
23
48
88
55
60
80
44
91
33
7
35
24
54
30
72
85
96
53
28
17
40
65
18
95
50
57
46
89
69
32
42
63
56
86
19
39
2
5
76
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 -0.15
12 -0.15
13 0.63
14 0.63
17 -0.15
18 -0.15
2 -0.43
27 0.15
28 0.15
3 -0.57
35 0.15
36 0.15
4 -0.57
5 0.09
6 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 6 11 12 17 18 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>
1

> <PUBCHEM_CONFORMER_ID>
0000216F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.4265

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17844514699511844969
12107183 9 18341908407063245403
12553582 1 18333447616887937395
13009979 54 17987816209911306323
13083527 12 18119787330797490976
14863182 85 17693647521575706984
15669948 3 17827357675047154672
17539 30 18265604399242049308
18915476 22 17612885107224735883
19141452 34 18199756846977974979
20388580 30 18197494232722007607
20602899 9 17695335984910383569
20645477 70 17830439937032166703
20671657 53 18339077198147731151
21421566 26 18339370643271785134
21452121 199 18265601246862635040
23402539 116 17679033604106089614
23419403 2 17111782566791132057
23559900 14 17834110846044223098
23598288 3 18044678411329213660
23598291 2 18340777056383357259
257057 1 18410289224546189444
2748010 2 18260827081650247448
3057174 1 17179973341352304876
3060560 45 17398097744068947245
4280585 95 18336814360473894778

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.23
4.99
1.13
4.25
1.31
0.32
-12.62
-1.88
-1.14
-2.2
-0.5
-0.08
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.323

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$