ContaminantDB: Showing structure for CHEM007964: Dicamba methyl ester

81070
  -OEChem-10091909183D

22 22  0     0  0  0  0  0  0999 V2000
    0.9961   -3.0199    0.1914 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    1.5015   -0.3438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    1.9170   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    0.6768   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -0.3271    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.4001    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.6080   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.7384    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.2778   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -2.0685   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.0604   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -0.0323    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.5701    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.0953   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -3.1064   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -1.3339   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    2.1249    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    2.5222    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    3.6208    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.7608   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    1.6426   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.2242   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.18
3 -0.36
4 -0.43
5 -0.57
6 0.09
7 0.08
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00013CAE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9789

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266736887844949487
11206711 2 18266731553743605135
11680986 33 18121496856393135651
12423570 1 10695944627146084933
13140716 1 18195805168356030611
14614273 12 18260824895316013725
14617773 55 17556292870080839841
15775835 57 18041002851421645596
16945 1 18262794056301181863
193761 8 17979074881795237767
20510252 161 18269283506940615112
20511035 2 18054213341869241871
20645476 183 18041285473175658286
22802520 49 17915205488520368262
2334 1 18411695453206412999
23402539 116 18342736343180904604
23419403 2 15830790033621818007
23552423 10 18263079924940265639
23557571 272 17983875633763601484
23559900 14 18272092708659780892
241688 4 17038660271481394891
2748010 2 17617370028028740751
353137 74 18269285581367776860
53812653 166 18343291566313982961
53812653 8 18262240044069494214
7364860 26 18196367018486412030

> <PUBCHEM_SHAPE_MULTIPOLES>
274.25
4.18
3.02
0.91
0.49
0.99
-0.1
-1.62
1.05
-0.02
-0.5
0.38
-0.36
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.167

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007964: Dicamba methyl ester

Structure for CHEM007964: Dicamba methyl ester