54469512
  -OEChem-04192407193D

 18 17  0     1  0  0  0  0  0999 V2000
    0.8034    1.5339   -1.0758 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3190    0.7208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.0173   -0.0823 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.0735   -0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -0.2976    0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0571   -0.5121   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    1.1579    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    0.2771    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.4221    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.5776    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.2484   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.5717   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.8419    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -0.0022    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    1.3558    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.9493   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -2.9245   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.4814    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  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
  8 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>
54469512

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
2 -0.34
3 -0.34
4 -0.56
5 0.28
7 0.68
8 0.34
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>
033F238800000002

> <PUBCHEM_MMFF94_ENERGY>
12.8505

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20653091 64 18340497668344125179
21040471 1 18051134988431218904
23552423 10 18411140247026057983
23552449 1 17475510573861576746
23552449 11 18341609257398903251
29004967 10 18262807250251122979

> <PUBCHEM_SHAPE_MULTIPOLES>
157.53
3.14
1.99
0.78
3.08
0.4
-0.05
0.52
0.21
-1.73
-0.06
-0.1
-0.2
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.4

> <PUBCHEM_SHAPE_VOLUME>
100.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$