5448
  -OEChem-04262409023D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.1327   -1.6605   -0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    0.9374    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.0858    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.4566    0.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.0415   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.2202   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.8905   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    0.2831    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.6047   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.1085   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.9531   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.7071    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.4077    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    0.6954    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5448

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.09
11 0.15
12 0.37
13 0.36
14 0.36
2 -0.57
3 -0.44
4 -0.99
5 -0.04
6 0.41
7 -0.14
8 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 1 3 5 7 8 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000154800000001

> <PUBCHEM_MMFF94_ENERGY>
6.9943

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17385730209582775369
14325111 11 18411417323676448829
14390081 3 17989200481907168417
20096714 4 18411412934103860294
20653085 51 16629978731493256937
21040471 1 18337950190059827942
23235685 24 18410571807655941996
29004967 10 17894914001192475841

> <PUBCHEM_SHAPE_MULTIPOLES>
152.65
3.35
1.38
0.7
0.88
0.62
0
-1.13
0.5
-0.33
0.01
0.25
-0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.354

> <PUBCHEM_SHAPE_VOLUME>
94.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$