70053351
  -OEChem-04262421283D

 22 22  0     1  0  0  0  0  0999 V2000
    0.2289    2.2620   -0.1965 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -1.0182   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -0.3085    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.8955   -0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -0.3561    0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7376    0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3216    0.2402    0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3875    1.4902   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.4409   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.8098    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -0.7828   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.8921    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.4681    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.0909    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    1.2587   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    2.1667   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.2854   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    0.3181   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.6991    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.6991    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.8174    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.9660   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70053351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
9
70
57
64
39
31
22
55
19
58
69
47
68
41
40
2
72
74
49
37
65
17
46
48
8
62
35
59
4
43
15
53
13
51
34
71
54
25
66
32
45
61
44
60
52
27
26
75
6
67
36
30
73
18
10
3
33
23
14
38
63
20
16
24
5
11
12
50
29
21
42
28
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.28
11 0.66
14 0.36
2 -0.68
21 0.4
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion
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>
042CEDE700000001

> <PUBCHEM_MMFF94_ENERGY>
10.9739

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18334854970206496052
11769659 78 18129939108502552847
12032990 46 18334862748719400939
12932764 1 18187927223261175504
14128692 85 18409732906175156428
14390081 3 8214151758533202858
18342897 69 18337384942488762002
18511873 20 18342744039677694865
20201158 50 18343585118385587806
20281407 28 18413671318329205250
20645477 70 17975402827003294783
20711985 344 18041828511434147097
20711985 365 18410012104745594133
20871998 184 18271804558385884076
20871998 22 18338232781575230216
21061003 4 17203603757878642744
23402539 116 18200582593464978573
23552423 10 18048597315720905989
23559900 14 18268419141458366810
2748010 2 18335966649440159181
7364860 26 18197497548299609984

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
5.43
1.94
0.7
2.92
0.69
0.01
-3.19
-0.37
-0.34
-0.28
0.03
0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.311

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$