16220110
  -OEChem-09042104293D

 28 27  0     0  0  0  0  0  0999 V2000
    0.3654   -0.5265    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -1.7970    0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -1.3220    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -1.7025    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.5952   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.4777    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.6517   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.2643    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -0.7232    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.6014    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.6875   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.9838   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -2.2379    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.7557    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.3457   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -2.2517    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -1.1250   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    1.3049    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.5331   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.0923   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    1.4993    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    1.9152    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.2292    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.4874    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.2096   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    2.0094   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    2.0890    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    2.8453   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 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>
16220110

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.14
11 -0.29
12 0.14
17 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F77FCE00000001

> <PUBCHEM_MMFF94_ENERGY>
8.9232

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18410868654283870221
11046707 91 8862951575719925340
11127187 94 14189568663610291717
11137873 295 11095880471680369813
11769659 78 9223234052656897510
12006461 19 8646777698568855156
122479 349 18410296878604841139
12932764 1 17386282086873501019
14123255 52 18337953385716352421
14123260 362 18131359604511364609
15342168 16 18333740121530457589
15775835 57 18342458114840779585
1741750 31 18412261765749760674
177051 138 8286199448503094756
17834072 32 18337676428992658508
18186145 218 18337951186376352150
20211469 26 8214139651394844377
20300324 65 18129372855887897877
20645477 56 18334580156724048182
20653085 51 18270965635509636331
20671657 1 18265900142227243791
20711983 171 17989201530016040023
20828058 19 9223221945370813435
20871999 31 16845002520082800549
22182937 141 18338805631586511577
22485316 2 9295294940955833998
23402655 69 18131353025022289580
23403322 49 9871754580931494473
23500284 214 18334861631721857929
23557571 272 18129671939956475343
23590187 138 18342178860346492809
27216 239 18187087290792995121
8199 26 18411983563453882856

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.59
2.08
0.85
2.81
0.07
0.11
-6.34
-0.49
0.37
-0.23
-0.72
-0.09
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.155

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$