54540168
  -OEChem-04242414543D

 18 17  0     1  0  0  0  0  0999 V2000
    1.3950    1.5375   -0.1759 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -0.3649   -1.2093 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -1.8925   -0.5498 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.8189   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.1379    0.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0793    0.2268    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -1.2815    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.3835    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    1.2013    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    0.6480    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -1.3206    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.8773    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.1934    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.4679    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    0.0602    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    1.8436   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.7786    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    0.3391    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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>
54540168

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
19
17
23
3
32
24
22
33
5
25
31
12
26
18
15
14
8
10
9
6
2
4
7
16
28
21
34
35
13
30
20
29
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
2 -0.34
3 -0.34
4 -0.56
5 0.28
6 0.68
7 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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>
0340378800000001

> <PUBCHEM_MMFF94_ENERGY>
16.2635

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14079062393130908579
18185500 45 17545885287679811306
21040471 1 18338239267044262985
24536 1 17775021101552716760
29004967 10 15985094211136577801
5084963 1 18059299738525336145

> <PUBCHEM_SHAPE_MULTIPOLES>
157.53
2.69
1.56
0.93
0.49
0.43
-0.06
-0.83
0.44
0.4
-0.12
-0.25
0.15
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.821

> <PUBCHEM_SHAPE_VOLUME>
98.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$