88393
  -OEChem-12282221073D

 19 19  0     0  0  0  0  0  0999 V2000
    2.3711    0.0050   -0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.2189   -0.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.0087    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -0.0207    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.2181    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    1.1600    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    0.0270   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -1.1984   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    0.0349   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.8709    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.8831    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.8309   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -2.1716    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    2.1270    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    0.0404   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -0.8582    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    0.9253    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.1195   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.1046   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88393

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
5
3
2
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
12 0.36
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.62
3 0.41
4 -0.14
5 -0.15
6 0.16
7 0.27
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
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>
1

> <PUBCHEM_CONFORMER_ID>
0001594900000001

> <PUBCHEM_MMFF94_ENERGY>
18.1975

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412541003053661514
12897270 3 18411981377494474510
12932764 1 18060413634114617994
13024252 1 17603588542937511307
14325111 11 18409448055554364346
16714656 1 18410855464660525435
20201158 50 17917996066238010414
20645464 45 17845068797004126410
21040471 1 18267009562560297337
21293036 1 18408314506305473557
23235685 24 18410851023727748837
23552423 10 18189049970202911304
29004967 10 16343704343698848922
369184 2 18411699889427159650

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.72
1.23
0.71
4.41
0.01
0.03
-0.05
-0.83
-0.79
0.01
0.13
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.5

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$