59118065
  -OEChem-05082412293D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.6664    0.0703   -0.2748 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.3209    0.0228    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    1.1458    0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.9608   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.1705    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.2168   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.1444    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    0.0432   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -2.0742    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.1544   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.2410    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.6813   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.8421    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
59118065

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.32
10 0.15
11 0.57
12 0.57
13 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.14
6 -0.14
7 0.74
8 0.71
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
038611F100000001

> <PUBCHEM_MMFF94_ENERGY>
21.0482

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.632

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18409449219116013694
20096714 4 18261967322220139718
21040471 1 18413116056061405439
24536 1 18263945292056690099
29004967 10 15285355115847370384
5084963 1 18338525135672342566

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.78
1.21
0.8
0.52
0.17
-0.03
-0.37
0.09
0.01
-0.02
-0.22
-0.14
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.765

> <PUBCHEM_SHAPE_VOLUME>
84.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$