439655
 OpenBabel05082101313D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.6311   -1.7720   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.6403   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    1.4761    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -1.4097    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.6180    1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.7634    1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.3578   -0.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6949    0.2265   -0.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5098    0.1293    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.0780    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.0493   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.1431   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -2.0648   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    1.9892   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    1.7645    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6011    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439655

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
7
4
9
6
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
13 0.4
14 0.4
15 0.5
16 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 9 anion
3 4 6 10 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0006B56700000002

>  <PUBCHEM_MMFF94_ENERGY>
6.9105

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.893

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13785197793144332669
18185500 45 17616805978151955702
21040471 1 17275385425694636790
21922407 69 17313391170332149564
24536 1 18202561752600885097
5084963 1 17773571941069484286

>  <PUBCHEM_SHAPE_MULTIPOLES>
170.58
2.44
1.52
1.19
0.04
0.05
-0.03
-0.04
1.02
-0.03
-0.24
0
-0.02
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
333.784

>  <PUBCHEM_SHAPE_VOLUME>
101.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
