8130
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.8469    1.4613    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -1.1897    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.2929    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.4298    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.5389    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.6454   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.1352   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.8366   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.7785    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -1.5659   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.9174   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.6732    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -2.4998    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -1.1560    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -0.0102    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    1.6049    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.9450   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -0.8362   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.4803   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -0.9505   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    0.5806   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3641   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8130

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
43
16
9
37
29
40
41
12
6
20
18
27
32
11
44
8
22
39
3
28
2
17
4
31
25
13
38
21
36
15
34
5
33
19
35
10
14
26
23
7
24
30

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
22 0.06
6 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001FC20000002B

>  <PUBCHEM_MMFF94_ENERGY>
16.1322

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410854356738278815
14390081 3 18260828185598682629
18185500 45 17908431259620920227
20096714 4 18336840735535425370
20651381 17 18271793675028426664
21040471 1 18262247736487588738
23552423 10 18059294236872761607
5084963 1 17677068883409872811

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.65
1.44
0.93
2.08
0.08
-0.11
-0.75
-0.8
-0.81
0.19
0.17
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.449

>  <PUBCHEM_SHAPE_VOLUME>
101.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
