338
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.2620    2.1798   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.3954   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.6573    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.2093    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.9983   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.4076    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.0074   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -1.3983    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.1908    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.2412    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -2.3633    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    1.9406   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -2.3307    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -0.1837    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    2.9059   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.4087   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
338

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000015200000002

>  <PUBCHEM_MMFF94_ENERGY>
27.8911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337942497588739256
12524768 44 18413107247104619358
16945 1 18339082725701633855
18185500 45 18335138708710151019
21040471 1 18192148187859072085
23552423 10 18259990357474709590
241688 4 18338239249774690769
2748010 2 18410573950934235167
29004967 10 18339364166149924658
369184 2 18409724049847006203
5084963 1 18057318392601631586

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.22
1.81
0.63
0.61
0.36
0
-0.49
0.07
-0.05
-0.09
0.04
-0.03
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.375

>  <PUBCHEM_SHAPE_VOLUME>
105.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
