54554306
  -OEChem-05052422423D

 18 17  0     1  0  0  0  0  0999 V2000
    2.0626   -1.2696   -0.4142 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.1959    0.5462 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.9987   -0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.0206    0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7515   -1.0162   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.7010    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -0.3510   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    2.1639    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    0.4179    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.7986    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.4961   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.0151    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -1.4983    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -1.0879   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    0.4409   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.9401   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    1.9930    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.5335    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54554306

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.34
2 -0.34
3 -0.56
4 0.28
6 0.34
7 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
03406EC200000001

> <PUBCHEM_MMFF94_ENERGY>
11.2995

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17604141623319992831
16714656 1 18195526995660245262
20096714 4 18265049330775129397
20653091 64 18336259149687186971
21040471 1 17614841146752414300
23552423 10 18340760559055627959
23552449 11 18189597466842954739
24536 1 18196074745914316547
29004967 10 18260824865209226330

> <PUBCHEM_SHAPE_MULTIPOLES>
144.22
2.87
1.72
0.79
1.62
0.73
-0.03
-0.15
-0.11
-1.2
0.11
0.02
-0.04
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.266

> <PUBCHEM_SHAPE_VOLUME>
93.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$