7852
  -OEChem-05092401193D

 13 12  0     0  0  0  0  0  0999 V2000
    1.8767   -0.1522   -0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.5165    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.5145    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    0.1542   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.1669   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -1.1586    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    1.1539    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.1629   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    0.7874    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.7769   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.6001   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.7570   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.7676    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7852

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
12 0.36
13 0.36
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
00001EAC00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.8647

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151174255195128192
20096714 4 18336547204559095501
21015797 1 9221501213620093217
5460574 1 9223235147699322209

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
2.43
0.75
0.6
0.03
0.01
0
0.04
-0.01
-0.03
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
123.163

> <PUBCHEM_SHAPE_VOLUME>
54.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$