23558125
  -OEChem-04262413123D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.7664    0.0000    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.0000    0.0008 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3842    0.0001   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.2079   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    1.2081   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -2.1552    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1554    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -2.1560    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    2.1521    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.8343   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -0.0038    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.8308   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.9203    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
23558125

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
15 0.45
16 0.45
2 -0.71
3 0.36
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
016777ED00000001

> <PUBCHEM_MMFF94_ENERGY>
17.3928

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410857663652106534
18185500 45 18410852183089330919
20096714 4 18338517546517826067
21040471 1 18338799021462823235
23235685 24 18410852165888304225
23402655 69 18195226842825943341
23552423 10 18045228145826825814
29004967 10 18333457529661374001
5084963 1 18343864419966110024

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.92
1.38
0.59
0.16
0
0
0
0
-0.02
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.673

> <PUBCHEM_SHAPE_VOLUME>
88.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$