6604704
  -OEChem-04182403073D

 23 23  0     1  0  0  0  0  0999 V2000
    1.7192   -1.7552   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.0732   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.0706    1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.5336   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.8014   -0.9106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.5237   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0276    0.5370   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.8419   -0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8207    1.5799    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    1.3710    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -0.8299    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -0.3923   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -0.3806   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    1.3604   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.5939   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.5897    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    1.5032    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    0.6647    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    2.3117    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.7346   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.1589   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -2.6458   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.8693    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
6
5
2
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.66
2 -0.65
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0064C7A000000001

> <PUBCHEM_MMFF94_ENERGY>
20.0112

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7965519623899772412
12897270 3 18113621234812264901
13024252 1 13773299887641698954
14128692 85 18261674757875280070
16945 1 18340775930463823492
18185500 45 18263077738701321507
21922407 69 18267596718801874800
23552333 60 18261110751069740672
23552423 10 18114743737584391047
241688 4 17401768519103489355
29004967 10 18201995547072952376
5084963 1 18114461257838755204
68250623 7 17985292706255683724

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3.18
1.67
1.14
1.74
0.2
0.12
0.63
-0.33
-0.37
0.26
-0.41
-0.08
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.975

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$