2777982
  -OEChem-05112406193D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.6857   -0.8045   -0.9562 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    0.7978   -0.9615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    1.0779    0.9121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.0717    0.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.1192    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -0.1188    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.6011    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.2997    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.5907    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2931    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2777982

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.38
10 0.37
2 -0.38
3 -0.8
4 -0.8
5 0.44
6 0.44
7 0.37
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002A637E00000001

> <PUBCHEM_MMFF94_ENERGY>
10.0135

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12757689999290131799
16714656 1 17560541580351903213
20096714 4 18192175770228977660
21040471 1 17415287130704971201
24536 1 18408323267674981138
29004967 10 17386552583771008083
5943 1 13527049887308316673

> <PUBCHEM_SHAPE_MULTIPOLES>
121.21
2.33
1.19
1.15
0
0.08
0
0.83
0
0
0
0
-0.29
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.139

> <PUBCHEM_SHAPE_VOLUME>
83.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$