138733
  -OEChem-10061901403D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.1060    0.1247   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.1626    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.1611    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.9787   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -1.1497   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4981    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.5496   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    2.0539    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -2.0224    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.5705    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.4613   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -0.2646   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.6355    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.0978    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.2113   -0.9200 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  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138733

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 0.05
4 -0.3
5 0.04
6 0.26
7 0.18
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 5 cation
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00021DED00000001

> <PUBCHEM_MMFF94_ENERGY>
3.8922

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408888464096725932
20096714 4 18411419526804800064
21040471 1 18410573998068014532
23552423 10 18260831544373975342
29004967 10 17968386666758642201
5460574 1 9223234043908694305

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.93
1.19
0.59
0.05
0.25
0
-0.83
0
0.04
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.346

> <PUBCHEM_SHAPE_VOLUME>
82.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$