22118539
  -OEChem-04242407273D

 14 13  0     1  0  0  0  0  0999 V2000
    0.6644    1.5748    0.6071 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    0.0306    1.4513 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8724   -1.6833   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.4605   -0.7334 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.0248    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.4502   -0.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.2764   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6788    0.7373   -0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4448   -0.5439    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.3569   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.3068   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.3120   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.1564   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    2.0464   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   2  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22118539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
7
31
6
36
22
2
33
21
20
27
9
32
29
23
14
5
13
25
4
11
37
10
19
17
18
12
3
24
28
34
30
8
35
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.34
10 0.91
13 0.36
14 0.36
2 -0.9
3 -0.9
4 -0.9
5 -0.9
6 -0.99
7 0.16
8 0.23
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 9 anion
3 4 5 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0151808B00000001

> <PUBCHEM_MMFF94_ENERGY>
13.0952

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10824077009221072325
18185500 45 17834967742535820919
21040471 1 17753042795979044013
21922407 69 17700435820445222571
24536 1 17775291564101333550
29004967 10 18343581832898714296
5084963 1 18268987755698249802

> <PUBCHEM_SHAPE_MULTIPOLES>
170.06
2.83
1.5
1.04
0.85
0.01
-0.18
0.65
-0.33
-0.41
0.23
-0.18
-0.09
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
333.891

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$