65040
  -OEChem-06042102353D

 16 16  0     0  0  0  0  0  0999 V2000
    2.7822   -0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -1.0559   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.8744    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.2419    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -0.8078   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    1.0066    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    1.4870   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.0779    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -2.0304   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.2193    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    1.6255   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    1.6256    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.5396   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -1.7409    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.8107    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65040

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.37
14 0.06
15 0.4
16 0.4
2 -0.54
3 -0.9
4 -0.66
5 -0.12
6 0.21
7 0.14
8 0.38
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
1 4 donor
6 2 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000FE1000000001

> <PUBCHEM_MMFF94_ENERGY>
22.6573

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16660646194025069692
16714656 1 18337675204689095668
16945 1 18410575037429157060
18185500 45 18407758131709676834
21040471 1 18338797810345505189
23235685 24 18340763728498626281
23402655 69 17906714931483914037
23552423 10 18188209934903409718
2748010 2 18339359798189322564
29004967 10 18188782625647778529

> <PUBCHEM_SHAPE_MULTIPOLES>
164.4
3.06
1.68
0.58
0.51
0.31
0
-0.15
0
-0.59
0
-0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.173

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
