23423585
  -OEChem-12282221053D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.9159    0.5177   -0.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    1.0209    0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.3411   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.2456   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    1.2472    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.0423   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -0.3709    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.2771    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    1.4931   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    2.2948    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.9104   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -0.6335    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -1.2867   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.1170    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.4880    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23423585

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
10 0.15
11 0.15
15 0.15
2 -0.62
3 -0.62
4 0.1
5 0.16
6 0.16
7 0.37
8 0.47
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
3 2 3 8 cation
6 2 3 4 5 6 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>
01656A6100000001

> <PUBCHEM_MMFF94_ENERGY>
28.5394

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18340764939816345956
21040471 1 18267302221505272060
23552423 10 18044383725012170166
29004967 10 18408604734124904969

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.28
1.31
0.6
2.02
0.04
0.01
0.22
0.29
-0.43
-0.01
0.04
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.873

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$