NMPC 633-Benzene, 1, 2, 4-trimethyl- (7247)
  -OEChem-12012306363D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.7339    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -0.5461    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.0781   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -1.5674    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -1.2554   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    1.8974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.9047   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.1373    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.6115    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -2.0602    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.8801   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.8479   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    1.8500    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.5093    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.5127   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.9901    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    1.3323   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.5439    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.3810   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  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  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
  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>
7247

> <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>
00001C4F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3612

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410011048167555613
12423570 1 17751650853029244084
12897270 3 18411134757572336263
14325111 11 18410575063715880036
15310529 11 14548752702329040986
16945 1 18338517542233486214
18185500 45 18123187071894321783
193761 8 18122626054713197795
21040471 1 18194682562129564164
23402655 69 18268411474931493237
23552423 10 18189058607582947902
2748010 2 18267306438999678574
29004967 10 18262805184530005235
5084963 1 18202005459989171490

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.4
1.81
0.62
1
0.22
0
0.22
0
-0.72
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.328

> <PUBCHEM_SHAPE_VOLUME>
103.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
