61101
  -OEChem-05032422293D

 26 27  0     0  0  0  0  0  0999 V2000
    0.4345   -0.3199    1.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -1.3478    1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.4554   -1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.4407   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.8034    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    1.7611   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.0001    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    0.0001   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -0.5718    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.6672   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.7628    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    1.4217   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.4297    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.8504   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.6491    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -0.1310    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -1.7432   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.2805   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    1.9792    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.8181   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -1.5998    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.1749    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    1.8800    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.9176   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -1.6879   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.3309   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.55
11 0.55
12 0.55
13 0.55
14 0.55
2 -0.28
3 -0.28
4 -0.28
5 -0.28
6 -0.28
7 -0.81
8 -0.81
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 cation
1 8 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000EEAD00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5916

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9618523149939264559
141345 1 8128875148474402811
144361 1 17914622652520160979
14817 1 11221935502327698499
15775835 57 17275111642872497486
16945 1 17914341181838482613
21922407 69 18262778761764722931
241688 4 17333665872616937144
5084963 1 17704076204549881831

> <PUBCHEM_SHAPE_MULTIPOLES>
242.94
2.67
1.72
1.72
0
0.63
-0.34
0
0
0
0.34
0
-0.63
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.363

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$