54522075
  -OEChem-04192410283D

 18 17  0     1  0  0  0  0  0999 V2000
    2.0826   -1.6049   -0.3857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.6749   -0.5578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.8297    0.8414 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.9115   -0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    0.0507    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5875   -0.7631    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.8533    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.1142   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.9902   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.6433    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -1.4447    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.3836   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.5389    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.3070    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.8002   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    2.6679   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.6511    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.5522    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 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
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54522075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
6
80
72
68
71
51
66
61
34
77
16
74
44
70
38
73
55
18
79
27
69
11
28
8
49
59
7
48
75
41
47
9
23
81
33
2
12
4
52
32
26
25
36
67
53
54
5
13
20
29
62
58
30
56
63
57
37
3
14
78
64
19
24
10
65
82
35
60
21
17
40
42
22
76
46
15
31
39
45
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
2 -0.34
3 -0.34
4 -0.56
5 0.28
7 0.34
8 0.68
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
033FF0DB00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5253

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17385445436065906763
12932764 1 17240756268787492635
14128692 85 18271810090319650294
20653091 64 18408038515775257106
21040471 1 17829330529488159908
23552423 10 18412259532456502367
23552449 11 18115009866563844954
24536 1 18410567418315377715
29004967 10 18041842796700744890
5084963 1 18341603798600809147

> <PUBCHEM_SHAPE_MULTIPOLES>
157.53
3.47
1.64
0.81
1.87
0.36
-0.07
-0.01
0.2
-1.37
0.12
0.03
0
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.767

> <PUBCHEM_SHAPE_VOLUME>
100.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$