94220
  -OEChem-12282222413D

 13 12  0     1  0  0  0  0  0999 V2000
   -1.4160    1.0988   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    1.1502    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -1.0347   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.1108   -0.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3420   -1.1956    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.0921   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -0.3704   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -2.1807    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.9709    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -1.2540    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.7581   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.8944   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.0302   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94220

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
4
6
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.4
12 0.37
13 0.37
2 -0.57
3 -0.8
4 0.34
6 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001700C00000005

> <PUBCHEM_MMFF94_ENERGY>
4.3158

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10807122316761918771
20096714 4 18340199674833522997
21015797 1 9078575718521219228
21040471 1 18190175676889083621
24536 1 18261944240991999012
29004967 10 17974293428012267107
5943 1 16550024664293792559

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.94
1.34
0.67
0
0.03
0.01
-0.2
0.14
-0.09
0.05
-0.04
-0.03
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
194.069

> <PUBCHEM_SHAPE_VOLUME>
68.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$