139694
  -OEChem-11112401133D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.8182   -1.3540    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.6993   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    1.4057   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    0.6918   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.3971   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    1.4284    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.7640   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.6885    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.4757   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.5107    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.3046   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.1698    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -1.4436    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    2.4083   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139694

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.38
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.17
3 -0.85
4 0.49
5 -0.05
6 -0.14
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
3 2 3 4 cation
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000221AE00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2523

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18265050236955226082
20096714 4 18266459815120039952
21040471 1 18266741268627344772
23552423 10 18260835882169605526
29004967 10 17974009749516782619

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
2.29
1.78
0.58
0.19
0.07
0
-0.01
0
0.28
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.585

> <PUBCHEM_SHAPE_VOLUME>
86.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$