21885377
  -OEChem-10271502183D

 28 28  0     1  0  0  0  0  0999 V2000
    0.9576   -0.6227   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -2.4084   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.7752   -0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8386    1.6656    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.1608    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    1.1394   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.2927   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.2823    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.1897    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.6591    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -0.2137   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.9760    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    0.8620   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    2.7027   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    1.6534    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.2177    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.0336    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.1689   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    1.7720    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.7676   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.4162   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.2868    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -0.7130   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283    1.7030   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    0.5817    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.2069   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546   -1.5794   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -1.0132    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21885377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
69
14
82
74
98
31
96
5
83
51
84
64
88
17
20
78
68
58
65
97
21
22
95
43
76
8
9
93
30
90
29
39
6
56
19
92
86
38
91
85
35
94
24
87
71
25
32
53
62
7
81
55
89
26
70
45
28
44
41
59
48
16
61
15
13
57
63
10
49
3
46
67
18
54
79
75
47
40
2
4
42
77
72
66
36
52
80
12
11
27
34
50
23
60
37
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
3 0.28
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 5 7 10 11 hydrophobe
6 1 3 4 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
014DF1C100000001

> <PUBCHEM_MMFF94_ENERGY>
12.5234

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410290332763711924
11806522 49 18408886209317847818
11987891 38 18409168814171689691
12616999 72 18187653526238038388
12932764 1 17561070424081179853
13705890 14 18113334210779979533
14251717 144 18410009935776274235
14252887 29 17775575229664365676
14325111 11 18410573972683573013
14350558 41 18334299777169791309
15375462 189 18059570317301651673
15477762 27 18408041805656941004
17834074 16 18335986454029979915
18186145 218 17749105548430850389
19422 9 18342742875567542721
20201158 50 18334016085789482971
20279233 1 17240486918255506561
20281475 54 18337677408155063497
20432913 95 18409736183778405715
20645477 70 18410567358644960055
20871998 22 18127693721386361518
21501925 9 18411410687751601001
22485316 2 18411134745373165061
23402539 116 16950270810955463309
23402655 69 18411133628381273765
23557571 272 17385996265859255997
33824 294 18408039632419515010
53428517 54 18411699880974446509
581208 293 18408882953553451800
94968 8 18409170982776967182

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.46
1.77
0.67
10.11
0.68
0
2.11
0.44
-1.51
0.06
0.11
-0.04
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.983

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
