ContaminantDB: Showing structure for CHEM008055: Endosulfan lactone

145710
  -OEChem-10091916373D

21 23  0     1  0  0  0  0  0999 V2000
   -2.2362   -2.1304    0.4959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    2.8916    0.1836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.1329   -0.4746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.8974    2.2390 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.8773   -2.4027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.2460   -2.6054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -1.2387    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    0.9499    0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -1.0079    1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8686    0.3875    1.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0255   -0.8909    0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1058    1.1483    0.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4948    0.5726    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.9935    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.7060   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.5157   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.1026    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -1.1967    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.8503    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -2.5272    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -2.7401    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  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 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.06
11 0.43
12 0.43
13 0.58
14 0.28
17 0.66
2 -0.29
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.43
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 acceptor
5 7 9 10 14 17 rings
7 9 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0002392E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.2588

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.419

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18409441483922170123
10948715 1 18342449322736808569
12423570 1 13807551731951574655
13024252 1 17604422986268636994
141345 1 13950786842494679156
14142880 1 18196062625590804912
14181834 199 16517679072124398347
144361 1 12719076971761860238
14817 1 12598317871660656294
15881359 60 17681796697388624956
16945 1 18193843634836699194
22344851 262 17967527982716273033
23419403 2 17175703851754681786
2748010 2 18410289229020427122
54276843 12 17986395709296128691
5845 1 12597836088046537828
68419 9 17900296222495743443

> <PUBCHEM_SHAPE_MULTIPOLES>
349.33
3.06
2.5
2.19
0.31
0.17
-1.25
0.11
0.87
-0.39
-0.19
-0.13
-0.14
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.62

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008055: Endosulfan lactone

Structure for CHEM008055: Endosulfan lactone