233392
  -OEChem-10091907213D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.5116   -1.5638   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    0.8830   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    1.1799    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.4229   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.8021   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -1.3472    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -0.4696    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    2.5066    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.4967    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.4187    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.7762    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.5394    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.1794    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
233392

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.4
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.6
3 -0.9
4 0.11
5 -0.05
6 0.54
7 -0.14
8 -0.05
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
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>
7

> <PUBCHEM_CONFORMER_ID>
00038FB000000001

> <PUBCHEM_MMFF94_ENERGY>
20.3998

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18408882897771585506
20096714 4 18338235947013372634
21040471 1 18338797793165629508
23552423 10 18260552242550457206
29004967 10 18046074752299508064

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
2.23
1.76
0.58
0.12
0.21
0
-0.17
0
0.24
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.422

> <PUBCHEM_SHAPE_VOLUME>
83.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$