67807
  -OEChem-09202614513D

 16 15  0     0  0  0  0  0  0999 V2000
    0.8281    1.2009    1.3942 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.1317   -0.4603 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.6243   -0.8227 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.2761   -1.6886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.3307    1.3362 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.3252   -0.5949 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.5981    0.5123 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -1.7008   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.4414    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.3549   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -0.8668    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.3169    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.4218    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -0.6267    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.9692   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.5674   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67807

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.68
11 0.27
12 1.02
15 0.36
16 0.36
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.99
9 0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 cation
1 8 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000108DF00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4377

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16838017446928110805
13024252 1 17756430361524410506
137420 1 8017041591809694765
16945 1 18338529619829241656
21922407 69 17201051911322669570
24536 1 17970037050928791276
29004967 10 17749679587520396696
369184 2 14763476276509373098
5084963 1 18271796874620728507

> <PUBCHEM_SHAPE_MULTIPOLES>
191.06
2.61
1.46
1.2
0.1
0.08
0.02
0.69
0.04
-0.42
-0.04
0.09
-0.14
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.271

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$