61016
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -0.1566    1.9015    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.3944    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.2706   -0.3078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4137   -1.1384    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.7796   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.2184    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -0.2842    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    1.2441   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.7490   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -1.3501   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -1.0937    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    0.3742    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.8362   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -1.5231    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.0207    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.3122   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -1.2825   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -1.5411   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    0.5368    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    1.4286   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.2733   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.2652   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    1.5069    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.7595   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -2.1988   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -0.9250   -2.0329 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 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61016

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
19 0.15
20 0.06
3 0.06
4 0.14
6 -0.29
7 -0.28
8 0.45
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
0000EE580000002F

>  <PUBCHEM_MMFF94_ENERGY>
25.6786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9547876216645965419
12897270 3 18273205413540704524
13024252 1 17822304460843886051
14128692 85 17272277226613686231
15310529 11 18130514045583109646
16945 1 18041836328464159584
18185500 45 16960949027413552505
20711978 78 17906758116751437323
21040471 1 17241047595838853738
22802520 49 18193011317477442094
23235687 12 18060135393079437134
29004967 10 18342187682040130490
369184 2 17385723612254487504

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.17
1.51
1.35
1.14
0.4
-0.14
0
-0.66
0.08
-0.04
-0.4
-0.48
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
376.864

>  <PUBCHEM_SHAPE_VOLUME>
123.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
