54504412
  -OEChem-04262401253D

 21 20  0     0  0  0  0  0  0999 V2000
   -3.0107    0.4936    0.5434 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.7405   -0.0038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.2098   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -0.1642    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.0980   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.1048    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    0.8711   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.5512   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.4853    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -0.4583    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    1.4285   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.9049    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.8787    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.7822    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    1.7931   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    0.0902   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.5030   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.1992   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -3.2435   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -2.6413    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -2.6244    0.4497 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  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54504412

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033FABDC00000001

> <PUBCHEM_MMFF94_ENERGY>
13.8671

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410292488752872396
16714656 1 18410009970062146605
21028194 46 18261112941629824444
21040471 1 18340193155051899826
21930827 45 18129086987006818426
23235685 24 18413386527316209397
23552423 10 17979632338712191453
528862 383 18117267073852515514

> <PUBCHEM_SHAPE_MULTIPOLES>
164.8
3.77
1.83
0.79
0.61
1.73
-0.04
-2.12
0.01
-0.12
0.19
-0.04
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
297.825

> <PUBCHEM_SHAPE_VOLUME>
106.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$