6228
  -OEChem-05082401093D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8969   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.7184    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.7183   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.5996    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -0.5997   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6228

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
12 0.06
2 -0.66
3 0.3
4 0.3
5 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000185400000001

> <PUBCHEM_MMFF94_ENERGY>
4.6878

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17906453221007013445
16714656 1 10303819812469390602
20096714 4 9655584010419809031
21015797 1 17688588264770288243
21040471 1 9295300438287106499
29004967 10 18336551641307863227
5460574 1 18410856576862084134
5943 1 17316237741643879693

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
2.02
1.27
0.58
0.47
0.48
0
-0.47
0
-0.44
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
158.288

> <PUBCHEM_SHAPE_VOLUME>
62.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$