12967
  -OEChem-04242405423D

 15 14  0     0  0  0  0  0  0999 V2000
    1.9422    1.0216   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -1.3103   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0856   -0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -1.3761    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.1805    0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.0762   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    1.8652    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.0106   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.7257   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.7745   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    1.2594    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    2.2045    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    2.7463    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -2.0555    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -1.1998    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12967

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
7
1
4
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
14 0.37
15 0.37
2 -0.16
3 -0.18
4 -0.02
5 -0.8
6 0.3
8 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 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>
2

> <PUBCHEM_CONFORMER_ID>
000032A700000002

> <PUBCHEM_MMFF94_ENERGY>
11.6985

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18050572034077484719
20096714 4 18194965136697147332
21040471 1 18124035620072153156
23552333 60 17968363649870530522
23552423 10 18187366536502356902
24536 1 18269822164754078524
29004967 10 17971475358034928619
5084963 1 17912067366086033821
5943 1 16111712604439329725

> <PUBCHEM_SHAPE_MULTIPOLES>
137.95
2.56
1.87
0.69
0.67
0.34
-0.01
-0.24
-0.27
-0.83
-0.12
-0.12
-0.14
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
251.63

> <PUBCHEM_SHAPE_VOLUME>
87.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$