15927667
  -OEChem-04262411133D

 22 21  0     1  0  0  0  0  0999 V2000
    1.2665   -0.0011    1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.2371    1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.4488    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.2704   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.0336   -0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.0096    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -0.0320    0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0330    1.3060   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.2316   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0413   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.7790    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.3563   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.3704   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.2480   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.1503   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -0.7965   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.9788   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.8037    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.2849    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    3.2320   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -2.0734   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -0.8674    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15927667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
15
34
27
13
25
11
4
30
14
38
7
37
24
5
33
29
36
2
6
17
26
8
22
3
12
28
16
31
18
20
9
32
19
23
21
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00F3097300000001

> <PUBCHEM_MMFF94_ENERGY>
25.7343

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15376456251072897216
14128692 85 17489298694196821783
21040471 1 17833828656968616164
23211744 41 17538569107222590016
241688 4 18125157126222229409
24536 1 18340210786008694603
29004967 10 18339938042748170602
4369600 1 18115866308691177666
5084963 1 18202001010635239263

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.99
1.7
1.09
1.74
0.93
-0.22
-0.78
0.75
-0.88
0.06
-0.07
-0.19
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.872

> <PUBCHEM_SHAPE_VOLUME>
109.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$