22253
  -OEChem-05072410473D

 20 19  0     1  0  0  0  0  0999 V2000
    1.0861    0.3878    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -1.9323   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9527    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -1.0791    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.1861   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    0.3763   -0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0489   -0.6223   -0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5033    0.0042   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.3032   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.0299   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.3974   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.6206   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -0.9790   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.0122   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    1.8443   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    1.0864   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -0.5211    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -2.5528   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    0.6943   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    0.5121   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22253

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.34
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.57
5 -0.68
6 0.28
7 0.34
8 0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000056ED00000001

> <PUBCHEM_MMFF94_ENERGY>
7.5035

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17917148411487138518
14325111 11 18410857672300070014
14390081 3 18413107238636030165
20653085 51 18188226384881646956
21040471 1 18412536622007716878
21293036 1 17346876762554293749
23235685 24 18409162182431253741
29004967 10 16415212199361298910
5084963 1 17988080131103190911

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.39
1.37
0.86
0.56
0.42
-0.16
-2.04
0.08
-0.36
0.04
0.12
-0.03
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.081

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$