444972
 OpenBabel05082101313D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.7854   -1.2048    0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.1253    0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    1.0425    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.1559    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.1493   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    0.0784   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    0.0615    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.0963    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.2761   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.1439   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -1.2472    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    1.0651    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444972

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.15
11 0.5
12 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.14
6 -0.14
7 0.71
8 0.71
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006CA2C00000004

>  <PUBCHEM_MMFF94_ENERGY>
24.1401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13853139223363824821
18185500 45 17387988705029097843
20096714 4 13542479643318899503
21922407 69 18043270108706499821
23552333 60 16953397968333171539
24536 1 18260821618187420772
29004967 10 14779558914587671565

>  <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.57
1.12
1.1
0.06
0.06
-0.29
0.64
-0.4
-0.07
0.33
0.04
-0.09
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.766

>  <PUBCHEM_SHAPE_VOLUME>
85.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
