70055086
  -OEChem-05062414403D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.6741   -1.5695   -0.1674 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.5396    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    0.1711   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    1.5021   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.8107    0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.2168    0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8383    0.1369    0.4480 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1157   -1.4307   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.8680   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    0.3716    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.1038   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.4636    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    0.0650    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.2911   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.3391   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    1.5717    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    0.9321   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    1.8854    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    0.6622   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -0.9195    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    0.7657    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.1306   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70055086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
31
10
16
26
7
25
24
29
19
33
28
2
30
14
36
4
21
18
20
23
27
5
6
12
34
17
9
8
22
3
15
11
32
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.66
11 0.28
16 0.36
19 0.4
2 -0.43
3 -0.68
4 -0.57
5 -0.9
6 0.33
7 0.5
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
042CF4AE00000001

> <PUBCHEM_MMFF94_ENERGY>
13.471

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335986380556353000
11062470 55 13901905609234949625
12932764 1 16733249240208794354
13380535 76 18413108346864530807
13690532 89 18411981321686474754
14325111 11 18410856594020691953
14993402 34 18410014316932858748
15775835 57 18260832604782257758
16945 1 18341625784242972234
18511873 20 18408602561061396130
20201158 50 18060423499459324654
20653085 51 18261116325947820857
21028194 46 18413107260237304657
21293036 1 18272368663680122511
23235685 24 18342451517681101811
23402539 116 18059566971543474165
23402655 69 18270952441739219141
23552423 10 18263078984553171018
23559900 14 18060416937629933192
2748010 2 18198060485114363073
3248919 1 16988297454998595232
366044 4 18341892983080986147
5084963 1 18412544344416794570
528886 8 18411695482743358186
9939556 21 18336264647329591812

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
6.19
1.41
0.68
1.07
0.31
-0.01
-0.94
0.41
-0.33
0.18
-0.02
0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.334

> <PUBCHEM_SHAPE_VOLUME>
129.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$