25241353
  -OEChem-04242409233D

 16 15  0     1  0  0  0  0  0999 V2000
    0.9402    1.5231   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.9028    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.7677    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -0.3175   -0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.8082   -0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -0.7287   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5651   -0.8394    0.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3732    0.5731   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -0.0728    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.7942   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -1.8785    0.7467 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.4726    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.7671   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -2.7089   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    2.3727   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.3839    0.5834 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>
25241353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
14
5
12
7
9
6
8
10
4
3
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>
0181270900000001

> <PUBCHEM_MMFF94_ENERGY>
6.7181

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17703220836327714655
137420 1 11679665895354112174
18185500 45 18272652346296501025
20096714 4 18336837475565414435
21040471 1 18267875049904553682
23235685 24 18335148638553324009
24536 1 18262247706354200523
29004967 10 18041565749756103986
5084963 1 17970059152635096835

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.05
1.45
0.94
0.88
0.19
-0.02
-0.46
0.19
-0.71
-0.1
0.21
-0.16
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.452

> <PUBCHEM_SHAPE_VOLUME>
95.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$