20082775
  -OEChem-10101916093D

 40 40  0     0  0  0  0  0  0999 V2000
   -1.3257   -1.0491   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    2.9739   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.5267   -1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -1.1521   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.0286    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -1.1412    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -0.0831    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -2.2945   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    1.0156    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -2.2689   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.9439    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -0.5367   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.8391   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -1.4110    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    1.3404    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -0.9097    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    0.4660    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    1.7692   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.0706   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -2.1177   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.0863    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    0.9397    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.1796   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -1.2163    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024    0.0235   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229   -1.0637    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -2.2153   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -3.2530   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    1.9994    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    0.9217    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -3.1075   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -2.3798    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.0165    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    1.7388    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    1.0646   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -2.4899    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    2.4058    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -1.5904    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    0.8557    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    3.5939   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20082775

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
62
46
93
8
81
89
69
97
2
94
79
78
52
45
39
11
67
38
18
83
6
76
95
15
35
90
25
5
75
22
31
28
50
85
64
24
72
80
92
88
65
84
1
71
9
23
33
60
21
26
51
10
74
7
57
77
36
55
14
13
4
34
12
47
40
63
32
30
17
58
91
20
54
73
56
87
41
68
59
19
96
86
16
44
29
70
82
43
61
37
48
66
53
42
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.28
12 0.08
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
2 -0.65
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
40 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
6 12 13 14 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
0132705700000003

> <PUBCHEM_MMFF94_ENERGY>
37.2853

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.671

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 13542467570329744693
10803635 8 11600014232295936930
11132069 177 18262530199628745399
11315181 36 11674876689334429174
11595378 159 17895176797968333368
12035758 1 17677348087325395197
12363563 72 11746943048941867250
12596602 18 17095516310565868272
12892183 10 17822287934237577298
14341114 328 17603881004340377286
15163728 17 14834457376366592465
15183329 4 12103853337054662492
15501527 16 18272933838890989370
200 152 13190343473738723775
20281389 69 18342736352118784386
20645476 183 14189284929575650991
20645477 56 18272367599008664326
21652331 79 18410293588354164474
23198884 109 15698000742987872718
23403322 49 8070024467255467538
23559900 14 17827097116466925343
5104073 3 18263086517830973850
559249 180 8430326731054141851
57583515 52 9511463338050420394

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
13.95
2.51
1.11
29.27
0.28
-0.11
5.4
6.24
-1.33
-0.58
-0.73
0.24
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.694

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$