ContaminantDB: Showing structure for CHEM008001: Endosulfan ether

97768
  -OEChem-03262313353D

22 24  0     1  0  0  0  0  0999 V2000
   -1.0385    2.7607   -0.2433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -2.7609   -0.2424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -0.0006   -2.0199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.0001    0.7930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    1.7126    2.4241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.7117    2.4244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.0002   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.7759   -1.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6345   -0.7762   -1.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4329    1.1191   -0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4326   -1.1191   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4987   -0.0002   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    1.1545   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -1.1544   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    0.6692    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.6689    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.1794   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -1.1800   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058    1.3693   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    2.0191   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -2.0189   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.3693   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97768

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 0.43
11 0.43
12 0.58
13 0.28
14 0.28
2 -0.29
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
5 7 8 9 13 14 rings
7 8 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00017DE800000001

> <PUBCHEM_MMFF94_ENERGY>
76.0071

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17972059159975249247
12423570 1 10934990205991903171
13024252 1 15069202193509389278
141345 1 12490417697516472424
144361 1 17188413768122057381
14713566 1 18261099773370787006
14817 1 8574710196014806946
15557651 10 18059857221059184125
16945 1 18410860957897291180
22344851 12 8316439063556964231
22344851 341 17981056214691362325
23419403 2 17699279185736702202
2748010 2 17768242766938899276
5084963 1 16951149294944428751
528886 8 18341342149119218975
54276843 12 18114194024725483357

> <PUBCHEM_SHAPE_MULTIPOLES>
334.62
2.77
2.49
2.24
0.5
0
-1.04
0
0.84
0.33
-0.49
-0.51
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.274

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008001: Endosulfan ether

Structure for CHEM008001: Endosulfan ether