89083166
  -OEChem-06282409283D

 14 13  0     0  0  0  0  0  0999 V2000
    2.3562   -0.9516   -0.0032 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.4130    1.2348 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.3620   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.1015    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    1.1485    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.7008   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.1446   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    0.0083    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    1.3422   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    1.3086    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.9449   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -0.4699   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.6492    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.8803    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89083166

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.23
13 0.18
14 0.5
2 -0.18
3 -0.43
4 -0.65
5 -0.57
6 0.28
7 0.23
8 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
3 4 5 8 anion

> <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>
054F4D1E00000002

> <PUBCHEM_MMFF94_ENERGY>
0.2565

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 14692576554262454746
10857977 72 18413109480503281596
12897270 3 8070027774559399690
12932741 1 17632307730614717500
12932764 1 17632584837651873222
14390081 3 11959724954274926790
15310529 11 13551483544234026742
20201158 50 13840255962575513536
20711985 327 17385719201792605460
23552423 10 17169006610507979447
23552449 11 17240764020997714308
29004967 10 15430048668324492660
3248919 1 18259989274963369246

> <PUBCHEM_SHAPE_MULTIPOLES>
154.73
5
1.13
1.09
0.37
0.07
0.11
1.97
0.74
0.84
-0.17
-0.25
-0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.756

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
