169110
  -OEChem-10241502223D

 15 15  0     0  0  0  0  0  0999 V2000
    0.6812   -1.3728   -0.4145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -0.3468    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.1828    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -0.6978    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    0.8135   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    0.1323    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.0025    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    0.2912   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -1.0694   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -0.9709    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    1.3390    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.1505   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.2989   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.2387   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.4448   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
2 -0.57
3 -0.7
4 0.23
5 0.25
6 0.59
7 0.51
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 5 6 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>
0002949600000001

> <PUBCHEM_MMFF94_ENERGY>
15.6806

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17967251996354455774
18185500 45 17846774087841014919
21040471 1 18269835483579460708
24536 1 18335703814726605489
29004967 10 18409455760541109690
5084963 1 18339357599123816919

> <PUBCHEM_SHAPE_MULTIPOLES>
157.64
3.31
1.21
0.93
0.36
0.14
0.03
-0.11
-0.23
-0.58
-0.07
0.61
0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.983

> <PUBCHEM_SHAPE_VOLUME>
99

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$