NMPC 1247-Methyl benzene (1140)
  -OEChem-12162305083D

 15 15  0     0  0  0  0  0  0999 V2000
   -0.9825    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.1557   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -2.1556   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.8801    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    0.8808    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.0004   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    2.1484   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -2.1485   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.0001   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1140

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
13 0.15
14 0.15
15 0.15
2 -0.15
3 -0.15
4 0.14
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 5 6 7 rings

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000047400000001

> <PUBCHEM_MMFF94_ENERGY>
15.7582

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18413384328366638015
20096714 4 18339361984295884682
21040471 1 18194683889253307648
23552423 10 17829059714530854086
29004967 10 18334299751283819633

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.47
1.45
0.62
1.07
0
0
0
0
-0.34
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.076

> <PUBCHEM_SHAPE_VOLUME>
80.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
