80080
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.7329    0.3081    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.5363   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    1.1739    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.2799   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    0.2598   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -0.5184    0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8425   -0.1622    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.7525   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -1.1249   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    2.2197    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    2.0787   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    2.1057    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.7280    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.3512   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.6203   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.7643   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.6573   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -0.8601    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.6445    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.7231    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -2.2986    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.4732   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.4267   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -2.0373   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.4099    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -0.6646   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.9213    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  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  1  0  0  0
  7  9  1  0  0  0  0
  7 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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80080

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000138D00000001C

>  <PUBCHEM_MMFF94_ENERGY>
3.7759

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 8718835297007323463
12932764 1 17561078107482136973
14390081 3 9799688186552737935
177051 138 18343304764611515239
20201158 50 18186803603686691379
20211469 16 18337394842019263438
20645477 70 18189052152727182479
20653085 51 8646479756397270941
20711985 344 17532650118381988565
20828058 19 18271238322898551727
21028194 46 10735871785580595205
23552333 60 18270976754926712673
449060 23 18265061240614271046

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.54
1.59
0.9
3.49
0.15
0
3.11
0.54
-0.49
-0.15
-0.25
-0.09
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.3

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
