61503
 OpenBabel05082101303D

 12 11  0  0  1  0  0  0  0  0999 V2000
   -1.2905   -1.0816   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.3988    0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.6118   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.2288    0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4882    1.0540    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.0434   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.7371    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    1.5356   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    1.7663    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    0.8456    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.3231   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -0.2112    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  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  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61503

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.4
12 0.5
2 -0.65
3 -0.57
4 0.34
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0000F03F00000002

>  <PUBCHEM_MMFF94_ENERGY>
6.6321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11459238265165158031
20096714 4 17970092034905026781
21040471 1 18057616364769376193
24536 1 17603870047699431296
29004967 10 16370728071914621904
5943 1 14821007376228983117

>  <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.96
1.02
0.94
0.05
0.1
0.08
-0.23
-0.2
-0.53
0.09
0.35
-0.05
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.54

>  <PUBCHEM_SHAPE_VOLUME>
68.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
