11674
  -OEChem-10091911353D

 10  9  0     0  0  0  0  0  0999 V2000
    1.1094    0.7601   -1.4714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    0.7607    1.4714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.0571   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.1322   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    0.0042   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5977   -0.0801    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -1.5199    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -2.0691    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -2.0694   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -1.5625    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11674

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.29
3 -0.52
4 -0.52
5 0.8
6 0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 3 anion
1 4 acceptor

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002D9A00000001

> <PUBCHEM_MMFF94_ENERGY>
12.2887

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.306

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14962167644175022866
20096714 4 17823159885132671749
21040471 1 18338797801934912165
24536 1 18113614594972023639
29004967 10 17172111433918864826
5943 1 15547907475868938146

> <PUBCHEM_SHAPE_MULTIPOLES>
131.08
1.82
1.42
1.33
0.67
0.41
0
-0.03
0
-0.1
0
-0.77
-0.52
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
226.319

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$