1201546
  -OEChem-04232419103D

 10 10  0     0  0  0  0  0  0999 V2000
    0.7028   -1.5777   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.7026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    0.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.2312    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.2673   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    0.1100    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -1.6438    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -1.6444   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1201546

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
10 0.37
2 -0.38
3 -0.57
4 -0.49
5 0.29
6 0.57
7 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0012558A00000001

> <PUBCHEM_MMFF94_ENERGY>
3.2331

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855490667816448
14390081 3 18272647961103490272
16714656 1 18266180715392145302
20096714 4 18411138000272703058
21040471 1 18410575080484195138
23235685 24 18410570686669503720
23552423 10 18261113002139233230
29004967 10 17895205358809793985

> <PUBCHEM_SHAPE_MULTIPOLES>
140.91
3.07
1.51
0.62
1.12
0.58
0
-1.15
0
-0.19
0
0.07
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
259.675

> <PUBCHEM_SHAPE_VOLUME>
91

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$