59915671
  -OEChem-04242408163D

  9  8  0     0  0  0  0  0  0999 V2000
    0.6444    1.2901    0.0555 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.8480   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.0399   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -0.5122    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.0303    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.1943    1.5526 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -1.6056    0.4847 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.0540   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -0.2973   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   1  -1
M  ISO  2   6   2   7   2
M  END
> <PUBCHEM_COMPOUND_CID>
59915671

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.9
2 -0.9
3 -0.99
4 0.16
5 0.91
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 5 anion

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03923D9700000001

> <PUBCHEM_MMFF94_ENERGY>
2.57

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8430300329979688046
20096714 4 18337390572995824953
21015797 1 10228318513590115842
5943 1 14373700976399452898

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
1.76
1.02
0.66
0.52
0.2
-0.04
-0.17
0.26
-0.32
-0.02
0.09
-0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
153.819

> <PUBCHEM_SHAPE_VOLUME>
56.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$