66490504
  -OEChem-04242423593D

 26 27  0     0  0  0  0  0  0999 V2000
    0.7609    0.4644    0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -1.1714   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    1.1203    0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    3.6411    0.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.5481   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -0.1461   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -1.8789   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -2.1337   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -0.5923    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.6874   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    0.0868    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.2050    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    1.0748   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -3.5431   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    0.6286    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    2.5151    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -2.6781   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -1.2382    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.0427   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -4.0138   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -3.5851   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -4.1198    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.5513    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.7233   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.9303    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.8207    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66490504

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.62
10 -0.15
11 0.72
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 0.62
17 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
24 0.15
25 0.15
26 0.4
3 -0.56
4 -0.56
5 0.31
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03F6908800000001

> <PUBCHEM_MMFF94_ENERGY>
44.7902

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261390005981038389
10871710 139 16314727036898493868
11471102 20 18411418367184833158
116883 192 17261311397802580006
11725454 13 17099698861007996405
13134695 92 18194393390698235486
13140716 1 18338794645307964810
13583140 156 16880444203478173976
14026960 21 18189900992329793697
14178000 15 18124872361469205924
14648413 74 18335698304241236777
15219456 202 18261114032830975531
15342168 16 18267029538575036365
16945 1 18340486673096114718
17134986 127 18339361993355506284
1813 80 17485098401118577078
18186145 218 18200883975361768356
18219364 16 18267030633385398481
19049666 15 17970626286208476229
204376 136 18267304420454863024
20645477 70 18267296539585760943
20671657 53 18054232020471080479
21041028 32 18051697637710549232
21524375 3 18127125505707907638
21639500 275 18412535505474326141
21731228 192 18192426592224284208
22096605 113 18411409631564108109
22182937 141 17478616067018666808
2255824 54 18343303643493247214
22854114 111 18412825780701843593
22943178 12 18113622249020573963
23557571 272 17458067054184078693
23558518 356 17686333575245479130
23559900 14 18337386037732134019
25 1 18412546547998962684
2748010 2 18192724551227642862
3091708 16 9329487558046558266
31174 14 18336836294718634795
458136 41 18265915689976589584
474 4 18342173409742791944
49207404 50 18189346825673865121
6049 1 17968950673585079277
621550 34 18262807379732852243
633830 44 17987817309217244405
7364860 26 18410856525559795046
77492 1 17274534331044492375
7808743 9 17543635687401870620
84936 182 18130783494636009592
9709674 26 18334860485483061203

> <PUBCHEM_SHAPE_MULTIPOLES>
309.35
6.51
3.37
0.88
4.9
0.83
0.01
1.85
-0.31
-5.37
-0.04
0.75
0.03
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.801

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$