16767478
  -OEChem-12292206203D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.8696    0.6062    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -1.0626    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.9784   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.2410    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.3536   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -0.3252   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    1.5729   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    2.2953    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.9925    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.9845   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    0.1583    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.5390   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16767478

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
10 0.15
14 0.15
15 0.15
2 -0.62
3 -0.62
4 0.41
5 0.16
6 0.37
7 0.16
8 0.16
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00FFD9F600000001

> <PUBCHEM_MMFF94_ENERGY>
27.5885

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856594289795201
20096714 4 18411418444636500288
21040471 1 18266741466301218500
23552423 10 18117285748269916118
29004967 10 18335986384840738497
5084963 1 18412826880234661433

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.31
1.33
0.58
2.13
0.03
0
0.28
0
-0.43
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.271

> <PUBCHEM_SHAPE_VOLUME>
86.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$