66172
  -OEChem-10201903213D

 13 13  0     0  0  0  0  0  0999 V2000
    0.6809   -1.1060   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.1725    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.5276   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    1.0045    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.1002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    0.4506   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    2.0849    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.0130   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.5244   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    0.0131    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    1.5107   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.1211   -0.0002 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
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66172

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.02
12 0.4
13 0.4
2 -0.41
3 -0.88
4 -0.04
5 -0.15
6 0.37
7 0.18
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
3 2 3 6 cation
5 1 2 4 5 6 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>
2

> <PUBCHEM_CONFORMER_ID>
0001027C00000001

> <PUBCHEM_MMFF94_ENERGY>
3.2705

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408888451217105292
20096714 4 18410856576851404720
21040471 1 18410856559666221796
23552423 10 18260551160303114118
29004967 10 14996278115568366728
5460574 1 9223232944360162753

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
2.78
1.11
0.58
0.38
0.19
0
-0.59
0
-0.08
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.696

> <PUBCHEM_SHAPE_VOLUME>
75.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$