22600970
  -OEChem-05062423143D

 20 19  0     1  0  0  0  0  0999 V2000
    0.4938   -1.3680   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    1.4623    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.0214   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.4715    0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8367    0.5529   -0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5646    0.2074    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -1.3296    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -0.0749   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    1.1323   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -0.5399    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.8404    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -1.9494    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.7186    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -2.0307    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -0.5549    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.8078   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.7018   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.0065   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    2.1157    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    1.4233   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22600970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
44
39
49
42
14
9
43
37
45
41
47
19
1
15
20
50
48
35
3
13
36
52
21
10
4
46
38
12
40
17
22
31
8
26
25
11
27
7
6
33
30
28
29
23
32
24
16
51
5
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 0.28
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0158DD0A00000002

> <PUBCHEM_MMFF94_ENERGY>
18.6207

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13248637643250054347
16714656 1 17987789847137870413
20096714 4 18337107856726125472
21040471 1 17968086568750890920
23552333 60 18192692472269753425
24536 1 17626359265534713805
29004967 10 17988917920519866575
5084963 1 18262503823870460200
5943 1 11156873516582778610

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.25
1.43
1.11
0.16
0.26
0.02
-0.77
-0.4
-0.12
0.28
0.1
0.19
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.705

> <PUBCHEM_SHAPE_VOLUME>
94.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$