ContaminantDB: Showing structure for CHEM005383: M-DIMETHOXYBENZENE

9025
  -OEChem-09042102163D

20 20  0     0  0  0  0  0  0999 V2000
   -2.3868    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.9818   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.9991   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.2059    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    0.2059    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -1.6975    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.3979   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.3980    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    0.9082    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -0.3981   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.3979    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    0.9081    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9025

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.36
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000234100000001

> <PUBCHEM_MMFF94_ENERGY>
42.0152

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18186803569158056821
11062470 55 13039188108446756520
13380535 76 18410855464423616291
14325111 11 18410855455843880417
16945 1 18410573985151464134
193761 8 17689999359164215041
20645477 70 18267860580729692911
20871998 184 18055641860718576942
21040471 1 18410574010989924134
23235685 24 18410849962570172325
23402539 116 18202272606797000133
23402655 69 18268413661048819253
23552423 10 18044092578222568686
2748010 2 18123188179980027396
366044 4 18411136948000538274
528862 383 18115297874223067514
528886 8 18411412921145072962
53812653 166 18343297093567614864

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.81
1.47
0.6
0
0.53
0
-1.39
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.008

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005383: M-DIMETHOXYBENZENE

Structure for CHEM005383: M-DIMETHOXYBENZENE