3301
  -OEChem-04252400293D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8583    0.1559   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -0.1560   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.5149    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    0.5150    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -1.1646   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -1.1509    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1509    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    1.1646   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.7259   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.5417   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.7259   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.5415   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3301

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
10 0.36
11 0.36
12 0.36
2 -0.99
3 0.27
4 0.27
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00000CE500000001

> <PUBCHEM_MMFF94_ENERGY>
-7.494

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231845001366369
20096714 4 18413107285949209576
21015797 1 9294413132392824864
5460574 1 9223234043850522626

> <PUBCHEM_SHAPE_MULTIPOLES>
72.36
2.24
0.73
0.57
0
0
0
0
-0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
115.675

> <PUBCHEM_SHAPE_VOLUME>
50.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$