28326
  -OEChem-04252410123D

 16 15  0     0  0  0  0  0  0999 V2000
    1.5332    1.2944    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.2043    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.4274   -0.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.8146    0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    0.1983   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    0.1793    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.1541    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.7007    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.2822   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -0.1845   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.3671   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.1142    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -1.5168    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -1.1144   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.7030    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.6672   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28326

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 0.37
15 0.37
16 0.37
2 -0.57
3 -0.73
4 -0.8
5 0.36
6 0.57
7 0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00006EA600000001

> <PUBCHEM_MMFF94_ENERGY>
11.5715

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 12463569577860893098
20096714 4 17417810698747913356
21040471 1 15051462634088628286
24536 1 18190165948735430164
29004967 10 18342174445330836138

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.84
1.06
0.86
0.47
0.02
-0.14
-0.17
0.72
0
0.23
-0.08
0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.889

> <PUBCHEM_SHAPE_VOLUME>
89.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$