21625
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.8507   -1.5575   -0.6755 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.7255    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    1.3576   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.4135    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -0.1464    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8943   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.1331   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.5540    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2664    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -0.3522    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    0.6160   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -0.4760    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -0.0653   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.2091   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -2.2191   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.6071    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.9323    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -2.3694    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21625

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.06
5 0.23
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000547900000014

>  <PUBCHEM_MMFF94_ENERGY>
14.9767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18270120248216608303
20651381 6 18194402427283221019
20653085 51 11675154813703658494
23552423 10 18267586999375169359
29004967 10 17968385635787156096
66348 1 18340485689522619966

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.75
3.18
1.65
0.98
0.27
0.56
0.07
1.36
-0.12
-0.04
0.23
-0.21
-0.16
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
275.297

>  <PUBCHEM_SHAPE_VOLUME>
104.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
