17090
 OpenBabel05082101303D

 28 27  0  0  1  0  0  0  0  0999 V2000
    1.9489    0.1941   -0.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    0.9637    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.3919    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.0561   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.2233    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -1.1103   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -0.0252   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -1.2660    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    0.8480   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -2.2754    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.3524    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    1.8647    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.0028   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    2.1104    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    1.9389    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.5776   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    2.0375   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    1.2124   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -0.4869    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.1342   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.8803   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -1.8858    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.9966    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.3119   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    1.1161   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    1.7820   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -3.1885   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -2.3369    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  1  0  0  0
  2  3  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17090

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
21
49
15
57
48
25
55
56
43
40
16
29
31
36
58
38
18
20
50
53
23
32
30
13
22
34
54
52
7
35
51
10
59
46
61
42
28
60
19
9
8
3
45
24
37
26
27
6
17
12
44
4
47
39
41
14
2
33
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
19 0.15
20 0.15
27 0.15
28 0.15
3 0.14
5 -0.29
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 4 hydrophobe
3 7 8 9 hydrophobe
5 1 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000042C200000015

>  <PUBCHEM_MMFF94_ENERGY>
12.6365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18115315599579101509
14128692 85 18197794210475572230
15775835 57 18270402818362357495
18185500 45 18127985095946119770
20082192 1 17967814929312741153
20201158 50 18411693296863623219
20711985 344 17201096793673228425
23235687 12 17894345583803683141
23419403 2 16683657761282073144
23552423 10 18335991873946242219
29004967 10 18130783507689294057
5084963 1 18334581273457814466

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.68
1.9
1.28
1.91
0.98
-0.18
0.68
-0.79
-0.7
0.1
-0.14
-0.58
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
378.096

>  <PUBCHEM_SHAPE_VOLUME>
132

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
