61278
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.5192   -0.9127    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.9800   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.0664   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.0845   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.1058    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.0222    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.9593   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -2.0830   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.3241   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.7741    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.4667    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.2767    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61278

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
14
2
15
7
8
9
13
17
12
19
11
10
18
5
6
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.15
11 0.15
12 0.06
2 -0.57
3 0.42
4 -0.29
5 -0.3
6 0.66
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000EF5E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
14.8108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18130231582927360399
20096714 4 18409731737775038985
21040471 1 18271523100509856105
24536 1 18410564068161784867
29004967 10 15864072014365900728
5943 1 15187448870644365171

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.15
1.26
0.73
0.08
0.02
0
0.54
0
-0.14
-0.05
0.04
-0.01
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.172

>  <PUBCHEM_SHAPE_VOLUME>
70.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
