170361
  -OEChem-04192419533D

 29 32  0     1  0  0  0  0  0999 V2000
    2.8074    0.0000    1.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.3914    0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.3915    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -1.1870   -0.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1814    1.1869   -0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7468   -0.0001   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.6995   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.6995   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.2371    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.2370    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -1.4073   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    1.4073   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -0.7098   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    0.7097   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.6848    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    0.6849    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -2.1261   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.1260   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.0001   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.0001   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -2.0652    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -1.4489    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    1.4486    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    2.0653    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.0002    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -2.4933   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    2.4933   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -1.2604    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    1.2607    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170361

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.9
10 0.27
11 -0.15
12 -0.15
13 0.31
14 0.31
15 0.16
16 0.16
2 -0.62
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
4 0.14
5 0.14
7 -0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 2 acceptor
1 3 acceptor
6 2 3 13 14 15 16 rings
6 7 8 11 12 13 14 rings
8 1 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002997900000001

> <PUBCHEM_MMFF94_ENERGY>
58.1755

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342176652733295997
11132069 177 18412261731685174405
12251169 10 18409720773013656840
12382932 28 18341610434124886441
13134695 92 16199872748572455504
13140716 1 18410577240989849899
13296908 3 18273502277406303199
13538477 17 18041284369263639366
13581323 91 18334007281227780320
13705890 14 13695589953227794720
14144814 61 18408326592280160201
14289901 80 16559030506412772743
15219456 202 18060138747527860700
15536298 74 18343587338793619270
15775835 57 18408328795403340648
16945 1 18410572881434527101
17804303 29 18268149751871105238
1813 80 16951683585473075458
18186145 218 17846507997663972745
18522853 295 18409735027735928906
20361792 2 16515400759377134455
20510252 161 18201726154203404961
20559304 39 18333452032303714470
21267235 1 18336841835168606271
21501502 16 18408888446900889621
21501925 9 18335695065988928299
2255824 54 17531254958796719142
2334 1 18410578413478998357
23463225 33 18334014977772212541
23559900 14 18342745074485193070
2748010 2 18411987931567082791
474 4 16879929683792364876
495365 180 17489013847839432429
5104073 3 18410862053535958323
5374978 207 18410011048631512713
53812653 166 18273214235282399480
69090 78 18131346415099198279
7364860 26 18272373032020942190
77492 1 17676209078101471181

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
6.38
1.63
1.01
3.87
0
-0.1
0
-1.11
-0.03
-0.02
-1.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.075

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$