Showing structure for FDB005814 (1,2,3-Trimethylbenzene)

10686
  -OEChem-10201915563D

21 21  0     0  0  0  0  0  0999 V2000
    0.0001   -0.7581    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0605    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.3341   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.2539   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.8931    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.8937    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -2.6715    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -2.6718    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.6271   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.1178    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -0.0974   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.2804    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.5216   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.2795    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.5209   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.0964   -0.1605 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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 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>
10686

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
15 0.15
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 7 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>
000029BE00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1206

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11040611483547590577
16945 1 18410575084663169863
18185500 45 18266457607464632303
193761 8 17689997838687750507
21040471 1 17906171003175014405
23552423 10 17973454204345682670
241688 4 18410856529580527457
2748010 2 18410006645752334237
29004967 10 18263364857412771737
5084963 1 18202565081169001522

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.67
2.24
0.62
0
0.03
0
-0.69
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.415

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI