1647
  -OEChem-04262421573D

 11 10  0     0  0  0  0  0  0999 V2000
    2.4630    0.0104    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.2701    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.5091   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    0.6389   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.1299    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -1.1402   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.1509    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    1.2729    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.2737   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    0.6033    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.6144   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1647

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.99
10 0.36
11 0.36
2 -0.56
3 0.27
4 0.2
5 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 2 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>
0000066F00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.8013

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295285040924276389
16714656 1 18343866614773467646
20096714 4 17988638644497826800
29004967 10 18409172107836586424
5460574 1 9223232944344182594

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
3.18
0.74
0.58
0.14
0.04
0
-0.36
0.01
0.03
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.819

> <PUBCHEM_SHAPE_VOLUME>
60.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$