NMPC 1235-Mesitylene (1,3,5-Trimethylbenzene) (7947)
  -OEChem-12162305053D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.0863   -1.3922   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.6213   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -0.7709   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.6213   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.8804    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.2855    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.5948    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -1.3718    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.1056    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.4777    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -3.2210   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.3300   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -3.2546    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    1.4511    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    0.6741   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    2.2506   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    1.0816   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.7981    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    2.5492   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7947

> <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 -0.14
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001F0B00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9657

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266177231920512837
12423570 1 15389239886005656075
12716758 59 18341056323615099756
16945 1 18122344837402616548
18185500 45 17113822349580176062
193761 8 18410856564056595846
20871998 184 17840314650601981294
21040471 1 18410574006795326532
23552423 10 18123469367499923381
23552449 1 17834955652207838940
2748010 2 18409736144416740071
29004967 10 17688313382747673257

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.65
2.65
0.62
0.7
1.88
0
-1.88
0
-0.7
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.2

> <PUBCHEM_SHAPE_VOLUME>
101.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
