57549433
  -OEChem-04262423043D

 15 14  0     1  0  0  0  0  0999 V2000
    1.7739   -1.4149    0.0435 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.8605    0.6766 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.0449   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.4519    0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7868   -0.0539   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    1.9714    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.0492   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.0605    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.3080    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.2235   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    2.3700   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    2.3934    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.3404    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.9488   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.4656   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57549433

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.34
3 -0.56
4 0.28
5 0.34
7 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
036E227900000001

> <PUBCHEM_MMFF94_ENERGY>
8.6528

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8862936199652447260
20096714 4 17698444669359600965
21040471 1 17402888320214917216
24536 1 17677878218610157949
29004967 10 18410290332795165632
5943 1 11065078537811979136

> <PUBCHEM_SHAPE_MULTIPOLES>
123.64
2.48
1.53
0.74
0.57
0.62
0.01
-0.99
-0.12
-0.56
-0.16
0.19
-0.02
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.946

> <PUBCHEM_SHAPE_VOLUME>
80.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$