16591
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.3646   -0.5163   -0.6974 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.5866    0.8236 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.0548    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -1.1853    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8146   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    1.2561    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    0.1433   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.0441    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.5580    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.5079    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.8185   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.8251    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.4491   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.4856   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.2105   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    1.9008    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    1.8752   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.3193   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -1.8012   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -1.3094    1.0862 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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16591

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
18 0.15
19 0.15
2 -0.23
20 0.15
4 0.23
6 0.37
7 -0.29
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_CONFORMER_ID>
000040CF0000003D

>  <PUBCHEM_MMFF94_ENERGY>
11.3862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.533

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131340921440251267
11062470 55 17240199936877384679
12162725 195 18186519886721110724
12897270 3 18272931600606360120
12932764 1 17532094899306039014
14325111 11 18410855438832679884
14390081 3 18341892969963806800
15310529 11 18410570665358048183
170605 34 18335142016372850748
17834069 15 10231766582155022243
20201158 50 18343579633917890595
20651381 17 16153426164130807011
20651381 22 18408041818631435860
21293036 1 17846221094028038976
23552423 10 18196093244164504035
3248919 1 18340478963571503763
528716 315 18412269445224911477

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
5.65
1.29
0.91
0.63
0.02
-0.02
-0.1
0.37
-0.21
-0.02
0.16
-0.05
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.575

>  <PUBCHEM_SHAPE_VOLUME>
119

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
