10795
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.1884    0.6571   -0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    0.6641   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.0293    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.4180   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.0229    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    0.0446    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.0975    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.4655   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -1.9876    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.9720    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.7327    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -0.2480    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.8509   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -0.8220   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.2275    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.7674    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10795

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <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>
00002A2B00000006

>  <PUBCHEM_MMFF94_ENERGY>
19.8874

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.187

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408887364416150172
20096714 4 18409448111146398032
21040471 1 18412546530602646774
29004967 10 18335427832997131841
5460574 1 10087642602233735992
5943 1 8333883339206670778

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.03
1.07
0.64
0.06
0.43
0.03
-0.47
0.28
-0.01
-0.09
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.585

>  <PUBCHEM_SHAPE_VOLUME>
75.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
