NMPC 1370-o-Xylene (7237)
  -OEChem-12162307163D

 18 18  0     0  0  0  0  0  0999 V2000
    0.5857    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.6974    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.3948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -1.3949    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.4656   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.6973   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -0.6976   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    2.4815   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.4816   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    1.2356    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    1.2339   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    2.5473   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.2331    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.5470    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.2356   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.2400   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -1.2405   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  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  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
17 0.15
18 0.15
2 -0.14
3 -0.15
4 -0.15
5 0.14
6 0.14
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 7 8 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>
00001C4500000001

> <PUBCHEM_MMFF94_ENERGY>
19.7531

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17907019469611382174
16945 1 18410856559703086598
18185500 45 18196086879038561815
21040471 1 18338799034369006021
23552423 10 18334016111701750350
241688 4 18336546001926041889
2748010 2 18409729560432315909
29004967 10 18116721905058009121
5084963 1 18129372714032729019

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.51
1.88
0.62
0.08
0
0
0
0
0.55
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.207

> <PUBCHEM_SHAPE_VOLUME>
92.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
