25240784
  -OEChem-04232414223D

 16 15  0     1  0  0  0  0  0999 V2000
    1.0199   -1.5152    0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    0.5728    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -0.6088   -0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.2579   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.8831    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.7290    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5898    0.7855   -0.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4166   -0.5070    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.0814   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.7346    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.4598   -1.6688 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.8070   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    1.8732    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.7430    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -2.3237    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.0065    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  1  11   2
M  END
> <PUBCHEM_COMPOUND_CID>
25240784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
9
10
7
15
4
12
6
3
5
8
14
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
018124D000000001

> <PUBCHEM_MMFF94_ENERGY>
6.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17313953991404929503
18185500 45 18263917744120791762
20653091 64 18341887528124081481
21040471 1 17974849780853723508
21922407 69 16269357635065931477
23552423 10 18336542819534526077
24536 1 17845636132061095221
29004967 10 17676213437493426017

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.1
1.53
0.82
0.95
0.16
0
-0.33
0.05
-0.5
-0.14
-0.02
-0.09
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.516

> <PUBCHEM_SHAPE_VOLUME>
95.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$