1110
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4176    0.6658   -0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -0.7361   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -1.2880   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    1.2233   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.3423    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -0.1962    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.1984   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.1873   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.0574    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.4366    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.1988    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -1.2895    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.3087   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.4733   -1.2227 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  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1110

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.5
14 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000045600000004

>  <PUBCHEM_MMFF94_ENERGY>
6.0265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.564

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410011069578886941
18185500 45 16988563437996718078
20096714 4 14418141694448216898
23552449 1 17170979211783076882
24536 1 18267008488523145521
29004967 10 17346589785713849619

>  <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.89
1.07
1.03
0.01
0.33
-0.06
-0.82
-0.07
0.02
0.06
-0.03
-0.23
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
267.506

>  <PUBCHEM_SHAPE_VOLUME>
86.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
