2146
  -OEChem-04252421333D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.6963   -0.5690   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.3174    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.7278    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    0.0369   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.0576   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.5699    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.0375   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.8456    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.8500   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.6467    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.5659    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2146

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.85
10 0.36
11 0.36
2 -0.85
3 -0.5
4 -0.67
5 0.55
6 0.4
7 0.4
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
4 1 2 3 5 cation

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000086200000001

> <PUBCHEM_MMFF94_ENERGY>
19.7375

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223238442034281219
20096714 4 17905892470213945784
21015797 1 9654991373699709131
5943 1 12502760127971195717

> <PUBCHEM_SHAPE_MULTIPOLES>
82.97
1.87
1.03
0.54
0.31
0.32
0
-0.31
0
-0.16
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
147.935

> <PUBCHEM_SHAPE_VOLUME>
52.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$