57055547
  -OEChem-04262402243D

 18 17  0     1  0  0  0  0  0999 V2000
    1.3631   -0.9654    0.7147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.7433    0.4186 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.9405    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.1862   -0.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2691   -0.1524   -0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0970   -1.0363   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    1.0612   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    1.7094    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    0.7960   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -0.7192   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.7861   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -1.6892   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    1.5815    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    1.7646   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.7481   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    2.3432    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    1.0778    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.3636   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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
  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
  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>
57055547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
29
32
43
47
26
2
25
27
40
23
49
30
51
21
10
20
52
46
38
4
34
50
44
17
9
35
33
28
6
5
13
31
8
48
15
37
14
16
7
19
18
12
36
11
39
42
24
41
22
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.34
2 -0.34
3 -0.56
4 0.28
5 0.34
6 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0366993B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.258

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15889478725738133853
20096714 4 18268716017333492292
21040471 1 18270402668038586396
24536 1 18342444937875594094
29004967 10 17837216235203420174
5084963 1 17699849527297256337
5943 1 10032558474215507871

> <PUBCHEM_SHAPE_MULTIPOLES>
144.22
2.41
1.76
0.82
0.74
0.01
-0.04
0.84
0.05
-0.84
0.21
-0.01
-0.13
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
263.9

> <PUBCHEM_SHAPE_VOLUME>
92.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$