61166
  -OEChem-09042108393D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.7931    0.1182   -0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    0.7415    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -1.2733    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -0.8879    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.3756    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    0.9475   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -0.2130    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -0.8249   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    0.6494   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.0922   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.0260    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.7950   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -1.1192    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.8209    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.1637   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.6961   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.4344    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    1.5062   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.2194   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    0.0751   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.9065    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61166

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.01
16 0.15
2 -0.28
20 0.15
21 0.15
3 -0.57
4 0.46
5 -0.04
6 0.06
7 0.66
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 2 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000EEEE00000001

> <PUBCHEM_MMFF94_ENERGY>
5.0752

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411980303568281072
11062470 55 16225767410936516245
11471102 20 18131351899645730484
12932764 1 18409730672676209083
14325111 11 18409730677039592106
14390081 3 18408600349126825929
15775835 57 17894629244744557266
18186145 218 18201449072751209122
190213 19 16056880238529149855
20201158 50 18201722833977179582
20279233 1 18342740723467264854
20281407 28 9871461045733849149
20645477 70 17917152697711889934
20767249 442 18040992925773089429
21119208 17 17060619988283746757
22485316 2 9079111146725322749
23402539 116 18409721889979427926
23402655 69 17917711288099230572
3248919 1 16487263170211672150
93112 12 18059855073343278303

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.72
1.14
0.77
4.15
0.04
-0.03
-1.94
-1.01
0.06
0.08
-0.22
0
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.755

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$