3520
  -OEChem-04262416523D

  9  8  0     0  0  0  0  0  0999 V2000
   -0.7372   -1.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    1.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -0.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.0530   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.0635   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    2.0697    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    1.1725    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.85
2 -0.85
3 -0.85
4 0.55
5 0.4
6 0.4
7 0.4
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <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>
00000DC000000001

> <PUBCHEM_MMFF94_ENERGY>
9.3667

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.43

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18050568443516421732
20096714 4 9005968351642774718
21015797 1 18409170999756168364
5943 1 16193663015450613511

> <PUBCHEM_SHAPE_MULTIPOLES>
67.38
1.19
1.15
0.54
0.41
0.04
0
-0.04
0
-0.43
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
116.219

> <PUBCHEM_SHAPE_VOLUME>
42.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$