21947120
  -OEChem-09042108103D

 26 25  0     0  0  0  0  0  0999 V2000
   -1.8552   -2.1314   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.3658    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.7644   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.0317   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    1.0593   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.1821    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.4740    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.4030    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.8787   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.2215   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.1824    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.5052    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.0340   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.6866   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.9063   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.7724   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    2.0916    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.3888    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.2903    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    0.3897    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -1.2976    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.6353    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.0765   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    1.0981    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.7745   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -1.4554   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  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
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21947120

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
17 0.15
26 0.06
3 0.14
5 -0.29
6 -0.12
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014EE2F000000003

> <PUBCHEM_MMFF94_ENERGY>
4.3023

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17060619979699216648
124424 183 17632577145623986704
12932764 1 17821717356385016028
13380535 76 18272653419943678615
13690532 89 18408603669336992837
14577589 140 18187366523548688229
14993402 34 18335696135662716389
18511873 20 18333734615049866489
20201158 50 17846783987993729318
20279233 1 17418380194695600670
20528008 55 18202841054593377264
20645464 45 17988932162409783125
22169311 14 18060132150800966208
22485316 2 18333728022897306072
22926399 37 11959722772447248106
22959321 54 10591463032728139274
23380061 50 17917986204987746232
23402539 116 18130498670238740549
23552423 10 17973168610162824509
25610 137 10231752292925584821
3248919 1 17632311089453462868
366044 4 18411981330561025123
75552 356 18342740749358251534
9939556 21 18188778369414322556

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7
1.4
0.82
5.02
0.8
-0.03
-0.17
-1.11
-1
0.15
0.1
-0.06
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.777

> <PUBCHEM_SHAPE_VOLUME>
127.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$