16726
  -OEChem-04202400093D

 12 12  0     0  0  0  0  0  0999 V2000
    2.6875    1.2641    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    1.2640    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.4102   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.6476    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.6488    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.4017   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4010   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.6246   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.1767   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.9980   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.9986   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.6408   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16726

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.06
10 0.69
11 0.69
12 0.37
2 -0.06
3 -0.57
4 -0.57
5 -0.57
6 -0.06
7 -0.06
8 -0.49
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000415600000001

> <PUBCHEM_MMFF94_ENERGY>
17.5818

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265614475446393893
12423570 1 12389864979818244154
13380535 21 18338530689059781508
16945 1 18411697660270846996
18185500 45 18411139172793506622
193761 8 18410575084663117893
21040471 1 18410575080373581249
2334 1 18410575114728051370
23552423 10 18333171665339057814
241688 4 18409730629668247698
2748010 2 18411420609110256486
5084963 1 17698714814075123097
53812653 166 18271242828024125592
66348 1 18411702075496967468

> <PUBCHEM_SHAPE_MULTIPOLES>
197.56
3.54
2.35
0.57
0
0.18
0
0.37
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.212

> <PUBCHEM_SHAPE_VOLUME>
118.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$