107689
 OpenBabel05082101313D

 12 11  0  0  1  0  0  0  0  0999 V2000
   -1.2762    1.0468   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.4702    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.7030   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.2564    0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5019   -1.0099    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.0604   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.8241    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -1.5649   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.7663    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.6706    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    1.8992   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.2694    0.5353 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>
107689

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <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>
0001A4A900000003

>  <PUBCHEM_MMFF94_ENERGY>
3.9191

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11095346065821232491
20096714 4 15648203800977899508
21040471 1 17824823334825385213
24536 1 18060140899058582304
29004967 10 17774730834741099419
5943 1 9431509373270794575

>  <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.96
1.02
0.94
0.05
0.09
-0.07
-0.22
0.22
-0.49
-0.1
0.32
-0.04
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.534

>  <PUBCHEM_SHAPE_VOLUME>
68.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
