4989215
  -OEChem-05062403323D

 12 12  0     0  0  0  0  0  0999 V2000
   -0.0383    1.3475    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -0.7190   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.3816    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.2655    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    1.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.2769   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -2.4671    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
4989215

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.15
11 0.15
12 0.15
2 0.21
3 0.21
4 -0.15
5 -0.15
6 -0.15
7 0.46
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
004C211F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.2128

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338811060572684710
20096714 4 18411140203590854459
21015797 1 9295287244136952230
21040471 1 18410575110496322629

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
1.59
1.5
0.6
0
0.03
0
-0.03
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.864

> <PUBCHEM_SHAPE_VOLUME>
68.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$