NMPC 1440-p-Xylene (7809)
  -OEChem-12162310483D

 18 18  0     0  0  0  0  0  0999 V2000
   -1.3949    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    2.1556   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    2.1556    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.1556   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -2.1556    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -0.8803    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.8805    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.0003   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -0.8801   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.8808   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -0.0006    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7809

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
12 0.15
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E8100000001

> <PUBCHEM_MMFF94_ENERGY>
18.3608

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409441518292367291
14325111 11 18410856559639887008
15310529 11 16588297285219127028
16714656 1 18410857663646825286
16945 1 18410855464423129094
18185500 45 18410852178794357127
21040471 1 18338516459875210951
23235685 24 18410852165888310725
23402655 69 18195509417314275261
23552423 10 18260831548505399326
2748010 2 18122343750733660262
29004967 10 18333739004664464905
5084963 1 18343864419966090521

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.43
1.35
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.136

> <PUBCHEM_SHAPE_VOLUME>
91

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
