167693
  -OEChem-05102422303D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.9204    0.0117    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -0.3194    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8216    0.2411   -0.0006 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.0937   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -1.1673    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    1.0990    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.9590    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    1.8058   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.4841   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    1.6595   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.6131   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.8094   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -1.8065    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.8107    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    1.6652    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.4924    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.0586    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
167693

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.43
17 0.06
2 0.36
3 -0.37
4 -0.08
5 -0.08
6 -0.08
7 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00028F0D00000001

> <PUBCHEM_MMFF94_ENERGY>
0.2181

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15364721438489729153
14128692 85 18048040958600598783
23552449 1 17967523554293982276
24536 1 17914887643491751154
29004967 10 17676496080943931827
5084963 1 18334858316313131778
5943 1 9059139020602172421

> <PUBCHEM_SHAPE_MULTIPOLES>
152.31
3.09
1.33
1.31
2.25
0.01
-0.01
-0.56
0
-0.59
0
-0.58
0.69
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
255.794

> <PUBCHEM_SHAPE_VOLUME>
103.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$