11723
  -OEChem-10091910303D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.4609    0.0000   -0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.6831    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0000   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    1.3871    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.7040    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.7395    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -1.7131   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.1677   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.9557    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.6365    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.9879   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.4660    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.8676   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -0.2237   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -0.7320    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -1.7344   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11723

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
4 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 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>
1

> <PUBCHEM_CONFORMER_ID>
00002DCB00000001

> <PUBCHEM_MMFF94_ENERGY>
5.6584

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223241749132731887
16714656 1 18343871034342372438
20096714 4 17977667511317480064
21015797 1 9727051183940768299
21040471 1 17907576921964479568
24536 1 18195231240080656278
29004967 10 18337957903684084555
5460574 1 9583528615531685222
5943 1 14247563095553572001

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
2.23
1.21
0.64
0.56
0.42
0.01
-0.42
-0.08
-0.33
0.08
0.01
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.537

> <PUBCHEM_SHAPE_VOLUME>
69.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$