25241375
  -OEChem-04242407343D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.8962    1.5263   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.9294    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.7804    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.3438   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -1.8060   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -0.7337   -0.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5566   -0.8405    0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3710    0.5737   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -0.0859    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.8096   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -1.8805    0.7657 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4659    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -2.7101   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -1.7677   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    2.3854   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    1.4177    0.5565 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>
25241375

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
1

> <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>
0181271F00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6261

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17895489080392036697
137420 1 13230750577905073999
16714656 1 18335150756051088471
20096714 4 18339355254124375450
21040471 1 18263355893699856814
21922407 69 15213593230007409996
24536 1 17703773821840990706
29004967 10 16988848293423985594
5084963 1 17969790669939737824

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.04
1.46
0.93
0.85
0.18
0.02
-0.43
-0.17
-0.69
0.09
0.21
-0.15
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.481

> <PUBCHEM_SHAPE_VOLUME>
95.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$