25701
  -OEChem-05052405173D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.5914   -0.1557    0.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.5765   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -0.2036    1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.3481   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.3458    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.8024   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.8642    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.0911   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.8229    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369   -0.4991   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    1.1325   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    2.0450    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8169    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.8662   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    1.6702    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    1.3636   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -2.2022    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25701

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.38
10 0.66
14 0.36
15 0.36
16 0.5
17 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.65
6 -0.57
7 -0.99
8 0.11
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000646500000001

> <PUBCHEM_MMFF94_ENERGY>
7.7685

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17604162449099316655
18185500 45 18199180866056886535
20711985 344 17691699887267384308
21040471 1 17979068611375269576
21922407 69 16486679385329452968
23552333 60 18200868582082649297
23552423 10 18335134345065446525
23552449 11 18340194228698862712
24536 1 17632861940288618111
29004967 10 18041005075982531232

> <PUBCHEM_SHAPE_MULTIPOLES>
175.32
3.26
1.51
1.06
1.11
0.23
-0.15
0.02
0.16
-0.73
0.05
0.12
-0.26
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.398

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$